[{"idBenzenoid":0,"inchi":"1S/C32H18/c1-2-8-22-17-28-27(16-21(22)7-1)25-11-5-9-20-13-15-26-24-14-12-19-6-3-4-10-23(19)29(24)18-30(28)32(26)31(20)25/h1-18H","smiles":"c1ccc2cc3c(cc2c1)c1cccc2ccc4c5ccc6ccccc6c5cc3c4c21","selfies":"[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][C][Ring1][=C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1]","label":"3-9-12-19-20-21-30-31","nbHexagons":8,"nbCarbons":32,"nbHydrogens":18,"irregularity":0.6111,"graphFile":"p DIMACS 32 39 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -2.261018 -5.180893 0.000000 \nC -1.712908 -3.907143 0.000000 \nC -3.660848 -5.357813 0.000000 \nC -2.531338 -2.748153 0.000000 \nC -4.487298 -4.248103 0.000000 \nC -3.948668 -2.936543 0.000000 \nC -4.805488 -1.788603 0.000000 \nC -1.995058 -1.388243 0.000000 \nC -4.298548 -0.520663 0.000000 \nC -0.603188 -1.144703 0.000000 \nC -2.883858 -0.273813 0.000000 \nC -0.047198 0.127867 0.000000 \nC -2.339168 1.060827 0.000000 \nC 2.306392 -0.735933 0.000000 \nC 3.707492 -0.567203 0.000000 \nC 1.414522 0.335607 0.000000 \nC 4.613602 -1.669693 0.000000 \nC 4.236692 0.766827 0.000000 \nC 5.975932 -1.460523 0.000000 \nC -0.927088 1.262497 0.000000 \nC 1.947872 1.676427 0.000000 \nC -3.192128 2.216017 0.000000 \nC -0.385538 2.599017 0.000000 \nC -2.685738 3.483117 0.000000 \nC 5.651952 0.948857 0.000000 \nC 3.330862 1.848827 0.000000 \nC 6.500752 -0.137143 0.000000 \nC 1.026932 2.827267 0.000000 \nC -1.275218 3.720197 0.000000 \nC 1.490892 4.149807 0.000000 \nC -0.757948 5.033637 0.000000 \nC 0.612042 5.242247 0.000000 \nH -1.607478 -6.047443 0.000000 \nH -0.633888 -3.812503 0.000000 \nH -4.082738 -6.357573 0.000000 \nH -5.567258 -4.366033 0.000000 \nH -5.880048 -1.947043 0.000000 \nH -4.989788 0.311737 0.000000 \nH 0.057022 -1.998323 0.000000 \nH 1.938072 -1.754873 0.000000 \nH 4.209932 -2.678383 0.000000 \nH 6.657662 -2.304973 0.000000 \nH -4.266358 2.088337 0.000000 \nH -3.353178 4.339867 0.000000 \nH 6.049042 1.960117 0.000000 \nH 3.756192 2.845367 0.000000 \nH 7.575942 0.010577 0.000000 \nH 2.553882 4.354217 0.000000 \nH -1.447578 5.872377 0.000000 \nH 1.012862 6.250677 0.000000 \n","weight":402.4866,"diameter":5,"frequencies":"17.0 35.0 50.0 56.0 89.0 95.0 135.0 161.0 177.0 187.0 211.0 239.0 242.0 255.0 265.0 310.0 312.0 349.0 356.0 404.0 422.0 438.0 443.0 462.0 469.0 486.0 496.0 518.0 531.0 531.0 541.0 542.0 552.0 566.0 572.0 585.0 618.0 618.0 634.0 643.0 661.0 672.0 699.0 715.0 716.0 744.0 745.0 748.0 752.0 758.0 773.0 787.0 792.0 812.0 819.0 826.0 842.0 847.0 850.0 865.0 873.0 879.0 889.0 899.0 903.0 913.0 936.0 938.0 948.0 950.0 961.0 970.0 982.0 984.0 1011.0 1032.0 1050.0 1064.0 1066.0 1092.0 1118.0 1135.0 1155.0 1161.0 1162.0 1174.0 1178.0 1197.0 1211.0 1216.0 1226.0 1236.0 1246.0 1255.0 1270.0 1278.0 1295.0 1297.0 1317.0 1329.0 1331.0 1346.0 1352.0 1358.0 1378.0 1384.0 1399.0 1411.0 1421.0 1430.0 1442.0 1446.0 1455.0 1475.0 1493.0 1504.0 1510.0 1544.0 1546.0 1563.0 1576.0 1580.0 1588.0 1593.0 1603.0 1607.0 3048.0 3049.0 3052.0 3053.0 3054.0 3056.0 3061.0 3068.0 3071.0 3076.0 3078.0 3079.0 3083.0 3090.0 3092.0 3101.0 3112.0 3128.0","intensities":"0.0007 0.0655 0.0002 0.7284 0.056 0.1157 0.0338 0.0716 0.2138 0.317 1.05 0.0232 0.041 2.512 0.3397 0.0195 1.15 0.1718 0.6657 1.622 0.8386 1.031 0.7016 9.933 0.9487 4.393 0.02 1.58 1.183 5.074 1.411 2.706 0.9802 4.307 0.1044 3.299 0.809 6.038 5.097 1.786 6.14 0.3735 9.097 0.7808 1.512 1.143 1.871 42.34 0.0303 18.4 12.29 0.0304 16.82 5.787 53.76 36.51 0.3143 0.5732 0.9212 11.71 60.73 4.375 0.9297 0.0288 0.6188 2.139 2.479 0.2661 0.03 5.959 0.0004 1.787 0.1731 0.0008 2.207 5.695 0.2746 0.4734 0.2743 2.097 1.7 2.276 1.488 0.6592 0.8302 1.362 0.8077 2.667 12.43 1.469 6.626 2.451 0.3902 4.963 5.646 1.075 2.777 2.541 8.46 3.121 0.8596 0.9311 0.1462 5.13 0.4897 0.2691 7.413 5.564 4.489 7.71 3.874 4.521 5.528 11.73 6.515 1.968 20.32 0.0363 0.0939 4.962 0.8385 10.15 3.331 0.4582 0.2169 0.0097 4.596 1.332 0.1233 3.576 4.875 18.91 16.23 22.03 54.5 3.782 33.74 31.74 52.1 15.06 0.8991 32.46 44.61 10.18","zeroPointEnergy":0.399148,"finalEnergy":-1230.067447,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C32H18/c1-2-8-22-17-28-27(16-21(22)7-1)25-11-5-9-20-13-15-26-24-14-12-19-6-3-4-10-23(19)29(24)18-30(28)32(26)31(20)25/h1-18H\n \n 402.4866\n -1230.067447\n 0.399148\n C32H18\n 0\n Cs\n B3LYP\n 3\n 4\n 3\n 8\n 0\n \n \n 1\n -2.261018\n -5.180893\n 0.000000\n 6\n \n \n 2\n -1.712908\n -3.907143\n 0.000000\n 6\n \n \n 3\n -3.660848\n -5.357813\n 0.000000\n 6\n \n \n 4\n -2.531338\n -2.748153\n 0.000000\n 6\n \n \n 5\n -4.487298\n -4.248103\n 0.000000\n 6\n \n \n 6\n -3.948668\n -2.936543\n 0.000000\n 6\n \n \n 7\n -4.805488\n -1.788603\n 0.000000\n 6\n \n \n 8\n -1.995058\n -1.388243\n 0.000000\n 6\n \n \n 9\n -4.298548\n -0.520663\n 0.000000\n 6\n \n \n 10\n -0.603188\n -1.144703\n 0.000000\n 6\n \n \n 11\n -2.883858\n -0.273813\n 0.000000\n 6\n \n \n 12\n -0.047198\n 0.127867\n 0.000000\n 6\n \n \n 13\n -2.339168\n 1.060827\n 0.000000\n 6\n \n \n 14\n 2.306392\n -0.735933\n 0.000000\n 6\n \n \n 15\n 3.707492\n -0.567203\n 0.000000\n 6\n \n \n 16\n 1.414522\n 0.335607\n 0.000000\n 6\n \n \n 17\n 4.613602\n -1.669693\n 0.000000\n 6\n \n \n 18\n 4.236692\n 0.766827\n 0.000000\n 6\n \n \n 19\n 5.975932\n -1.460523\n 0.000000\n 6\n \n \n 20\n -0.927088\n 1.262497\n 0.000000\n 6\n \n \n 21\n 1.947872\n 1.676427\n 0.000000\n 6\n \n \n 22\n -3.192128\n 2.216017\n 0.000000\n 6\n \n \n 23\n -0.385538\n 2.599017\n 0.000000\n 6\n \n \n 24\n -2.685738\n 3.483117\n 0.000000\n 6\n \n \n 25\n 5.651952\n 0.948857\n 0.000000\n 6\n \n \n 26\n 3.330862\n 1.848827\n 0.000000\n 6\n \n \n 27\n 6.500752\n -0.137143\n 0.000000\n 6\n \n \n 28\n 1.026932\n 2.827267\n 0.000000\n 6\n \n \n 29\n -1.275218\n 3.720197\n 0.000000\n 6\n \n \n 30\n 1.490892\n 4.149807\n 0.000000\n 6\n \n \n 31\n -0.757948\n 5.033637\n 0.000000\n 6\n \n \n 32\n 0.612042\n 5.242247\n 0.000000\n 6\n \n \n 33\n -1.607478\n -6.047443\n 0.000000\n 1\n \n \n 34\n -0.633888\n -3.812503\n 0.000000\n 1\n \n \n 35\n -4.082738\n -6.357573\n 0.000000\n 1\n \n \n 36\n -5.567258\n -4.366033\n 0.000000\n 1\n \n \n 37\n -5.880048\n -1.947043\n 0.000000\n 1\n \n \n 38\n -4.989788\n 0.311737\n 0.000000\n 1\n \n \n 39\n 0.057022\n -1.998323\n 0.000000\n 1\n \n \n 40\n 1.938072\n -1.754873\n 0.000000\n 1\n \n \n 41\n 4.209932\n -2.678383\n 0.000000\n 1\n \n \n 42\n 6.657662\n -2.304973\n 0.000000\n 1\n \n \n 43\n -4.266358\n 2.088337\n 0.000000\n 1\n \n \n 44\n -3.353178\n 4.339867\n 0.000000\n 1\n \n \n 45\n 6.049042\n 1.960117\n 0.000000\n 1\n \n \n 46\n 3.756192\n 2.845367\n 0.000000\n 1\n \n \n 47\n 7.575942\n 0.010577\n 0.000000\n 1\n \n \n 48\n 2.553882\n 4.354217\n 0.000000\n 1\n \n \n 49\n -1.447578\n 5.872377\n 0.000000\n 1\n \n \n 50\n 1.012862\n 6.250677\n 0.000000\n 1\n \n \n \n \n 17.0\n 0.0007\n A\"\n \n \n 35.0\n 0.0655\n A\"\n \n \n 50.0\n 0.0002\n A\"\n \n \n 56.0\n 0.7284\n A\"\n \n \n 89.0\n 0.056\n A'\n \n \n 95.0\n 0.1157\n A\"\n \n \n 135.0\n 0.0338\n A\"\n \n \n 161.0\n 0.0716\n A\"\n \n \n 177.0\n 0.2138\n A'\n \n \n 187.0\n 0.317\n A\"\n \n \n 211.0\n 1.05\n A\"\n \n \n 239.0\n 0.0232\n A'\n \n \n 242.0\n 0.041\n A\"\n \n \n 255.0\n 2.512\n A\"\n \n \n 265.0\n 0.3397\n A'\n \n \n 310.0\n 0.0195\n A'\n \n \n 312.0\n 1.15\n A\"\n \n \n 349.0\n 0.1718\n A\"\n \n \n 356.0\n 0.6657\n A'\n \n \n 404.0\n 1.622\n A\"\n \n \n 422.0\n 0.8386\n A\"\n \n \n 438.0\n 1.031\n A'\n \n \n 443.0\n 0.7016\n A\"\n \n \n 462.0\n 9.933\n A\"\n \n \n 469.0\n 0.9487\n A'\n \n \n 486.0\n 4.393\n A'\n \n \n 496.0\n 0.02\n A\"\n \n \n 518.0\n 1.58\n A'\n \n \n 531.0\n 1.183\n A\"\n \n \n 531.0\n 5.074\n A'\n \n \n 541.0\n 1.411\n A'\n \n \n 542.0\n 2.706\n A\"\n \n \n 552.0\n 0.9802\n A\"\n \n \n 566.0\n 4.307\n A'\n \n \n 572.0\n 0.1044\n A\"\n \n \n 585.0\n 3.299\n A'\n \n \n 618.0\n 0.809\n A\"\n \n \n 618.0\n 6.038\n A'\n \n \n 634.0\n 5.097\n A'\n \n \n 643.0\n 1.786\n A'\n \n \n 661.0\n 6.14\n A\"\n \n \n 672.0\n 0.3735\n A'\n \n \n 699.0\n 9.097\n A\"\n \n \n 715.0\n 0.7808\n A\"\n \n \n 716.0\n 1.512\n A'\n \n \n 744.0\n 1.143\n A\"\n \n \n 745.0\n 1.871\n A\"\n \n \n 748.0\n 42.34\n A\"\n \n \n 752.0\n 0.0303\n A'\n \n \n 758.0\n 18.4\n A\"\n \n \n 773.0\n 12.29\n A\"\n \n \n 787.0\n 0.0304\n A'\n \n \n 792.0\n 16.82\n A\"\n \n \n 812.0\n 5.787\n A'\n \n \n 819.0\n 53.76\n A\"\n \n \n 826.0\n 36.51\n A\"\n \n \n 842.0\n 0.3143\n A\"\n \n \n 847.0\n 0.5732\n A\"\n \n \n 850.0\n 0.9212\n A'\n \n \n 865.0\n 11.71\n A\"\n \n \n 873.0\n 60.73\n A\"\n \n \n 879.0\n 4.375\n A'\n \n \n 889.0\n 0.9297\n A\"\n \n \n 899.0\n 0.0288\n A\"\n \n \n 903.0\n 0.6188\n A'\n \n \n 913.0\n 2.139\n A'\n \n \n 936.0\n 2.479\n A\"\n \n \n 938.0\n 0.2661\n A'\n \n \n 948.0\n 0.03\n A\"\n \n \n 950.0\n 5.959\n A\"\n \n \n 961.0\n 0.0004\n A\"\n \n \n 970.0\n 1.787\n A\"\n \n \n 982.0\n 0.1731\n A\"\n \n \n 984.0\n 0.0008\n A\"\n \n \n 1011.0\n 2.207\n A'\n \n \n 1032.0\n 5.695\n A'\n \n \n 1050.0\n 0.2746\n A'\n \n \n 1066.0\n 0.2743\n A'\n \n \n 1064.0\n 0.4734\n A'\n \n \n 1092.0\n 2.097\n A'\n \n \n 1118.0\n 1.7\n A'\n \n \n 1135.0\n 2.276\n A'\n \n \n 1155.0\n 1.488\n A'\n \n \n 1161.0\n 0.6592\n A'\n \n \n 1162.0\n 0.8302\n A'\n \n \n 1174.0\n 1.362\n A'\n \n \n 1178.0\n 0.8077\n A'\n \n \n 1197.0\n 2.667\n A'\n \n \n 1211.0\n 12.43\n A'\n \n \n 1216.0\n 1.469\n A'\n \n \n 1226.0\n 6.626\n A'\n \n \n 1236.0\n 2.451\n A'\n \n \n 1246.0\n 0.3902\n A'\n \n \n 1255.0\n 4.963\n A'\n \n \n 1270.0\n 5.646\n A'\n \n \n 1278.0\n 1.075\n A'\n \n \n 1295.0\n 2.777\n A'\n \n \n 1297.0\n 2.541\n A'\n \n \n 1317.0\n 8.46\n A'\n \n \n 1329.0\n 3.121\n A'\n \n \n 1331.0\n 0.8596\n A'\n \n \n 1346.0\n 0.9311\n A'\n \n \n 1352.0\n 0.1462\n A'\n \n \n 1358.0\n 5.13\n A'\n \n \n 1378.0\n 0.4897\n A'\n \n \n 1384.0\n 0.2691\n A'\n \n \n 1399.0\n 7.413\n A'\n \n \n 1411.0\n 5.564\n A'\n \n \n 1421.0\n 4.489\n A'\n \n \n 1430.0\n 7.71\n A'\n \n \n 1442.0\n 3.874\n A'\n \n \n 1446.0\n 4.521\n A'\n \n \n 1455.0\n 5.528\n A'\n \n \n 1475.0\n 11.73\n A'\n \n \n 1493.0\n 6.515\n A'\n \n \n 1504.0\n 1.968\n A'\n \n \n 1510.0\n 20.32\n A'\n \n \n 1544.0\n 0.0363\n A'\n \n \n 1546.0\n 0.0939\n A'\n \n \n 1563.0\n 4.962\n A'\n \n \n 1576.0\n 0.8385\n A'\n \n \n 1580.0\n 10.15\n A'\n \n \n 1588.0\n 3.331\n A'\n \n \n 1593.0\n 0.4582\n A'\n \n \n 1603.0\n 0.2169\n A'\n \n \n 1607.0\n 0.0097\n A'\n \n \n 3048.0\n 4.596\n A'\n \n \n 3049.0\n 1.332\n A'\n \n \n 3052.0\n 0.1233\n A'\n \n \n 3053.0\n 3.576\n A'\n \n \n 3054.0\n 4.875\n A'\n \n \n 3056.0\n 18.91\n A'\n \n \n 3061.0\n 16.23\n A'\n \n \n 3068.0\n 22.03\n A'\n \n \n 3071.0\n 54.5\n A'\n \n \n 3076.0\n 3.782\n A'\n \n \n 3078.0\n 33.74\n A'\n \n \n 3079.0\n 31.74\n A'\n \n \n 3083.0\n 52.1\n A'\n \n \n 3090.0\n 15.06\n A'\n \n \n 3092.0\n 0.8991\n A'\n \n \n 3101.0\n 32.46\n A'\n \n \n 3112.0\n 44.61\n A'\n \n \n 3128.0\n 10.18\n A'\n \n \n \n \n\n"},{"idBenzenoid":1,"inchi":"1S/C36H20/c1-3-10-26-21(7-1)15-16-23-17-25-18-24-9-5-12-29-30-14-6-13-28-27-11-4-2-8-22(27)19-33(35(28)30)36(34(24)29)32(25)20-31(23)26/h1-20H","smiles":"c1ccc2c(c1)ccc1cc3cc4cccc5c6cccc7c8ccccc8cc(c76)c(c3cc12)c45","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=C][C][=Branch1][=N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][Ring2][Ring1][S][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2]","label":"2-9-12-19-21-28-29-30-39","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.7,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C -4.855175 1.179908 -1.344850 \nC -3.479104 1.044908 -1.401691 \nC -5.629227 0.176714 -0.723693 \nC -2.833213 -0.090895 -0.845371 \nC -5.019545 -0.947744 -0.184916 \nC -3.615140 -1.120189 -0.238908 \nC -2.930601 -2.313768 0.247313 \nC -1.408177 -0.188702 -0.848386 \nC -3.640092 -3.416738 0.774842 \nC -2.977937 -4.570989 1.167512 \nC -1.504413 -2.399964 0.155264 \nC -1.593368 -4.684632 0.997402 \nC 0.033372 3.900936 0.774822 \nC -0.420694 5.184137 1.058894 \nC 1.377803 3.658076 0.409369 \nC 0.457015 6.280928 0.984989 \nC -0.729046 -1.254077 -0.288130 \nC -0.845824 -3.628394 0.463920 \nC 0.740062 -1.300891 -0.185055 \nC 0.589592 -3.763558 0.160819 \nC 2.264727 4.776157 0.336315 \nC 1.891249 2.317753 0.096105 \nC 1.781909 6.072323 0.626782 \nC 3.648277 4.575350 -0.032902 \nC 1.087495 1.180062 0.116904 \nC 1.569163 -0.123027 -0.174371 \nC 3.291689 2.168994 -0.244262 \nC 1.360266 -2.573059 -0.112726 \nC 2.997191 -0.267020 -0.392784 \nC 1.226397 -4.997197 0.145068 \nC 2.790565 -2.699401 -0.307519 \nC 2.617719 -5.118498 -0.101697 \nC 4.137450 3.337789 -0.305439 \nC 3.803378 0.896367 -0.458637 \nC 3.559995 -1.549780 -0.501021 \nC 3.385566 -3.999882 -0.312843 \nH -5.338392 2.053204 -1.770828 \nH -2.869310 1.814034 -1.867389 \nH -6.708037 0.282279 -0.670053 \nH -5.642256 -1.702866 0.279811 \nH -0.859586 0.615370 -1.322432 \nH -4.717676 -3.372245 0.871643 \nH -3.537707 -5.399891 1.588549 \nH -1.103443 -5.605791 1.288914 \nH -0.668941 3.078070 0.840264 \nH -1.457956 5.337270 1.339228 \nH 0.100252 7.281498 1.206672 \nH 2.470706 6.910283 0.565590 \nH 4.293588 5.447718 -0.081694 \nH 0.055788 1.277005 0.418309 \nH 0.657046 -5.903105 0.314915 \nH 3.069225 -6.105222 -0.111229 \nH 5.181082 3.199520 -0.572585 \nH 4.866294 0.777546 -0.652772 \nH 4.624649 -1.646917 -0.695375 \nH 4.455349 -4.079759 -0.480656 \n","weight":452.54544,"diameter":6,"frequencies":"25.0 34.0 48.0 54.0 80.0 99.0 105.0 123.0 143.0 168.0 182.0 219.0 230.0 243.0 249.0 270.0 295.0 305.0 320.0 325.0 347.0 362.0 397.0 405.0 422.0 439.0 452.0 466.0 470.0 492.0 501.0 502.0 517.0 523.0 533.0 541.0 550.0 556.0 569.0 581.0 598.0 613.0 630.0 636.0 640.0 651.0 680.0 681.0 718.0 724.0 727.0 737.0 741.0 745.0 746.0 756.0 769.0 780.0 783.0 788.0 798.0 805.0 815.0 837.0 855.0 858.0 859.0 871.0 873.0 892.0 892.0 897.0 910.0 924.0 933.0 938.0 948.0 958.0 965.0 969.0 971.0 980.0 982.0 984.0 1028.0 1036.0 1041.0 1062.0 1071.0 1093.0 1098.0 1113.0 1141.0 1144.0 1160.0 1168.0 1170.0 1181.0 1191.0 1200.0 1201.0 1205.0 1216.0 1225.0 1253.0 1264.0 1266.0 1273.0 1284.0 1288.0 1304.0 1316.0 1319.0 1325.0 1338.0 1347.0 1354.0 1361.0 1373.0 1387.0 1398.0 1411.0 1413.0 1431.0 1437.0 1448.0 1454.0 1462.0 1476.0 1492.0 1508.0 1518.0 1533.0 1549.0 1551.0 1566.0 1573.0 1579.0 1587.0 1590.0 1597.0 1605.0 3046.0 3048.0 3050.0 3050.0 3051.0 3055.0 3060.0 3061.0 3062.0 3069.0 3071.0 3076.0 3076.0 3084.0 3087.0 3088.0 3090.0 3095.0 3101.0 3127.0","intensities":"0.0106 0.0294 0.3642 0.3054 0.1899 0.6399 0.5112 0.0874 0.09 0.2742 0.0066 0.3129 2.273 0.7213 1.14 1.301 0.4531 0.9151 0.1608 0.4281 0.1495 0.4192 0.8693 0.5022 2.512 3.804 2.006 4.221 1.048 0.6731 3.385 0.3768 1.079 0.2772 0.3918 1.669 0.9848 0.6929 8.966 1.726 0.9378 0.9223 5.784 5.909 0.8003 3.672 5.669 1.644 1.816 1.534 2.032 0.2611 2.205 37.46 2.215 91.85 0.4411 5.902 3.438 5.569 0.2432 54.71 0.8683 2.24 1.079 0.8055 5.506 1.678 4.519 4.878 29.63 11.24 35.06 0.5883 2.959 8.847 4.413 4.357 2.195 1.375 1.04 0.2888 0.5613 0.4394 1.699 0.8933 4.11 3.169 0.4474 1.585 1.999 0.578 0.9147 0.791 1.05 0.0858 1.496 0.6984 2.485 2.808 0.7574 2.277 1.78 5.473 0.6101 1.838 6.119 1.725 3.327 1.696 0.2126 2.043 6.289 9.311 0.1288 4.705 5.012 0.5558 10.67 2.797 9.835 5.66 2.785 6.377 2.382 13.34 3.47 4.605 18.96 2.255 1.701 1.109 1.667 1.311 0.2052 6.074 5.753 0.8288 1.372 4.943 3.059 8.951 2.783 5.528 5.88 2.667 14.59 2.494 3.474 5.149 27.56 53.65 52.8 50.5 11.28 17.77 9.755 16.62 12.89 38.31 55.69 1.881","zeroPointEnergy":0.446542,"finalEnergy":-1383.651762,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-3-10-26-21(7-1)15-16-23-17-25-18-24-9-5-12-29-30-14-6-13-28-27-11-4-2-8-22(27)19-33(35(28)30)36(34(24)29)32(25)20-31(23)26/h1-20H\n \n 452.54544\n -1383.651762\n 0.446542\n C36H20\n 0\n C1\n B3LYP\n 4\n 2\n 6\n 8\n 0\n \n \n 1\n -4.855175\n 1.179908\n -1.344850\n 6\n \n \n 2\n -3.479104\n 1.044908\n -1.401691\n 6\n \n \n 3\n -5.629227\n 0.176714\n -0.723693\n 6\n \n \n 4\n -2.833213\n -0.090895\n -0.845371\n 6\n \n \n 5\n -5.019545\n -0.947744\n -0.184916\n 6\n \n \n 6\n -3.615140\n -1.120189\n -0.238908\n 6\n \n \n 7\n -2.930601\n -2.313768\n 0.247313\n 6\n \n \n 8\n -1.408177\n -0.188702\n -0.848386\n 6\n \n \n 9\n -3.640092\n -3.416738\n 0.774842\n 6\n \n \n 10\n -2.977937\n -4.570989\n 1.167512\n 6\n \n \n 11\n -1.504413\n -2.399964\n 0.155264\n 6\n \n \n 12\n -1.593368\n -4.684632\n 0.997402\n 6\n \n \n 13\n 0.033372\n 3.900936\n 0.774822\n 6\n \n \n 14\n -0.420694\n 5.184137\n 1.058894\n 6\n \n \n 15\n 1.377803\n 3.658076\n 0.409369\n 6\n \n \n 16\n 0.457015\n 6.280928\n 0.984989\n 6\n \n \n 17\n -0.729046\n -1.254077\n -0.288130\n 6\n \n \n 18\n -0.845824\n -3.628394\n 0.463920\n 6\n \n \n 19\n 0.740062\n -1.300891\n -0.185055\n 6\n \n \n 20\n 0.589592\n -3.763558\n 0.160819\n 6\n \n \n 21\n 2.264727\n 4.776157\n 0.336315\n 6\n \n \n 22\n 1.891249\n 2.317753\n 0.096105\n 6\n \n \n 23\n 1.781909\n 6.072323\n 0.626782\n 6\n \n \n 24\n 3.648277\n 4.575350\n -0.032902\n 6\n \n \n 25\n 1.087495\n 1.180062\n 0.116904\n 6\n \n \n 26\n 1.569163\n -0.123027\n -0.174371\n 6\n \n \n 27\n 3.291689\n 2.168994\n -0.244262\n 6\n \n \n 28\n 1.360266\n -2.573059\n -0.112726\n 6\n \n \n 29\n 2.997191\n -0.267020\n -0.392784\n 6\n \n \n 30\n 1.226397\n -4.997197\n 0.145068\n 6\n \n \n 31\n 2.790565\n -2.699401\n -0.307519\n 6\n \n \n 32\n 2.617719\n -5.118498\n -0.101697\n 6\n \n \n 33\n 4.137450\n 3.337789\n -0.305439\n 6\n \n \n 34\n 3.803378\n 0.896367\n -0.458637\n 6\n \n \n 35\n 3.559995\n -1.549780\n -0.501021\n 6\n \n \n 36\n 3.385566\n -3.999882\n -0.312843\n 6\n \n \n 37\n -5.338392\n 2.053204\n -1.770828\n 1\n \n \n 38\n -2.869310\n 1.814034\n -1.867389\n 1\n \n \n 39\n -6.708037\n 0.282279\n -0.670053\n 1\n \n \n 40\n -5.642256\n -1.702866\n 0.279811\n 1\n \n \n 41\n -0.859586\n 0.615370\n -1.322432\n 1\n \n \n 42\n -4.717676\n -3.372245\n 0.871643\n 1\n \n \n 43\n -3.537707\n -5.399891\n 1.588549\n 1\n \n \n 44\n -1.103443\n -5.605791\n 1.288914\n 1\n \n \n 45\n -0.668941\n 3.078070\n 0.840264\n 1\n \n \n 46\n -1.457956\n 5.337270\n 1.339228\n 1\n \n \n 47\n 0.100252\n 7.281498\n 1.206672\n 1\n \n \n 48\n 2.470706\n 6.910283\n 0.565590\n 1\n \n \n 49\n 4.293588\n 5.447718\n -0.081694\n 1\n \n \n 50\n 0.055788\n 1.277005\n 0.418309\n 1\n \n \n 51\n 0.657046\n -5.903105\n 0.314915\n 1\n \n \n 52\n 3.069225\n -6.105222\n -0.111229\n 1\n \n \n 53\n 5.181082\n 3.199520\n -0.572585\n 1\n \n \n 54\n 4.866294\n 0.777546\n -0.652772\n 1\n \n \n 55\n 4.624649\n -1.646917\n -0.695375\n 1\n \n \n 56\n 4.455349\n -4.079759\n -0.480656\n 1\n \n \n \n \n 25.0\n 0.0106\n A\n \n \n 34.0\n 0.0294\n A\n \n \n 48.0\n 0.3642\n A\n \n \n 54.0\n 0.3054\n A\n \n \n 80.0\n 0.1899\n A\n \n \n 99.0\n 0.6399\n A\n \n \n 105.0\n 0.5112\n A\n \n \n 123.0\n 0.0874\n A\n \n \n 143.0\n 0.09\n A\n \n \n 168.0\n 0.2742\n A\n \n \n 182.0\n 0.0066\n A\n \n \n 219.0\n 0.3129\n A\n \n \n 230.0\n 2.273\n A\n \n \n 243.0\n 0.7213\n A\n \n \n 249.0\n 1.14\n A\n \n \n 270.0\n 1.301\n A\n \n \n 295.0\n 0.4531\n A\n \n \n 305.0\n 0.9151\n A\n \n \n 320.0\n 0.1608\n A\n \n \n 325.0\n 0.4281\n A\n \n \n 347.0\n 0.1495\n A\n \n \n 362.0\n 0.4192\n A\n \n \n 397.0\n 0.8693\n A\n \n \n 405.0\n 0.5022\n A\n \n \n 422.0\n 2.512\n A\n \n \n 439.0\n 3.804\n A\n \n \n 452.0\n 2.006\n A\n \n \n 466.0\n 4.221\n A\n \n \n 470.0\n 1.048\n A\n \n \n 492.0\n 0.6731\n A\n \n \n 501.0\n 3.385\n A\n \n \n 502.0\n 0.3768\n A\n \n \n 517.0\n 1.079\n A\n \n \n 523.0\n 0.2772\n A\n \n \n 533.0\n 0.3918\n A\n \n \n 541.0\n 1.669\n A\n \n \n 550.0\n 0.9848\n A\n \n \n 556.0\n 0.6929\n A\n \n \n 569.0\n 8.966\n A\n \n \n 581.0\n 1.726\n A\n \n \n 598.0\n 0.9378\n A\n \n \n 613.0\n 0.9223\n A\n \n \n 630.0\n 5.784\n A\n \n \n 636.0\n 5.909\n A\n \n \n 640.0\n 0.8003\n A\n \n \n 651.0\n 3.672\n A\n \n \n 680.0\n 5.669\n A\n \n \n 681.0\n 1.644\n A\n \n \n 718.0\n 1.816\n 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A\n \n \n 1062.0\n 3.169\n A\n \n \n 1071.0\n 0.4474\n A\n \n \n 1093.0\n 1.585\n A\n \n \n 1098.0\n 1.999\n A\n \n \n 1113.0\n 0.578\n A\n \n \n 1141.0\n 0.9147\n A\n \n \n 1144.0\n 0.791\n A\n \n \n 1160.0\n 1.05\n A\n \n \n 1168.0\n 0.0858\n A\n \n \n 1170.0\n 1.496\n A\n \n \n 1181.0\n 0.6984\n A\n \n \n 1191.0\n 2.485\n A\n \n \n 1200.0\n 2.808\n A\n \n \n 1201.0\n 0.7574\n A\n \n \n 1205.0\n 2.277\n A\n \n \n 1216.0\n 1.78\n A\n \n \n 1225.0\n 5.473\n A\n \n \n 1253.0\n 0.6101\n A\n \n \n 1264.0\n 1.838\n A\n \n \n 1266.0\n 6.119\n A\n \n \n 1273.0\n 1.725\n A\n \n \n 1284.0\n 3.327\n A\n \n \n 1288.0\n 1.696\n A\n \n \n 1304.0\n 0.2126\n A\n \n \n 1316.0\n 2.043\n A\n \n \n 1319.0\n 6.289\n A\n \n \n 1325.0\n 9.311\n A\n \n \n 1338.0\n 0.1288\n A\n \n \n 1347.0\n 4.705\n A\n \n \n 1354.0\n 5.012\n A\n \n \n 1361.0\n 0.5558\n A\n \n \n 1373.0\n 10.67\n A\n \n \n 1387.0\n 2.797\n A\n \n \n 1398.0\n 9.835\n A\n \n \n 1411.0\n 5.66\n A\n \n \n 1413.0\n 2.785\n A\n \n \n 1431.0\n 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55.69\n A\n \n \n 3127.0\n 1.881\n A\n \n \n \n \n\n"},{"idBenzenoid":2,"inchi":"1S/C38H22/c1-2-8-25-23(7-1)13-15-31-30(25)17-18-34-32-16-14-24-21-37-28-11-5-3-9-26(28)27-10-4-6-12-29(27)38(37)22-36(24)35(32)20-19-33(31)34/h1-22H","smiles":"c1ccc2c(c1)ccc1c2ccc2c3ccc4cc5c6ccccc6c6ccccc6c5cc4c3ccc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=C][Ring2][Ring1][#Branch2]","label":"4-11-12-13-19-20-23-27-28","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -6_4 -7_5\ne -6_4 -5_5\ne -7_5 -7_6\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne 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0.0177 0.1574 0.9245 3.554 1.019 1.189 0.1402 0.002 31.45 3.007 6.486 0.0393 0.1122 2.723 1.863 0.1549 2.419 9.92 1.432 2.511 0.851 4.518 0.211 2.717 3.442 6.454 18.18 2.666 0.1344 23.87 95.98 23.01 3.841 7.372 0.0013 0.5507 11.06 57.5 28.48 14.15 0.6519 14.78 24.01 3.658 5.192 9.509 0.5292 14.6 0.7552 0.564 0.0135 1.217 0.0708 4.262 1.748 0.0591 0.0035 1.472 0.0038 0.0134 0.1338 1.206 2.907 3.174 2.826 1.82 3.006 0.3638 0.0796 0.7292 0.0326 1.812 1.637 5.626 0.2094 2.606 0.6336 0.5411 1.109 0.3678 0.0678 3.017 6.303 0.2394 4.981 6.131 13.79 0.6556 1.545 1.352 2.585 1.93 0.3968 0.4408 0.5539 0.1418 1.676 0.3063 0.0196 6.994 0.7041 14.27 40.92 5.174 3.264 8.604 3.53 19.41 15.85 6.594 25.18 0.4556 1.58 1.602 0.2199 4.119 0.3665 0.2154 1.809 0.3212 2.404 0.2118 0.038 2.783 0.7897 11.56 11.99 0.7291 0.9361 17.0 44.53 30.6 27.28 9.174 3.511 25.18 1.637 14.72 1.29 13.69 10.94 33.22 58.76 27.43 34.8 16.38","zeroPointEnergy":0.48122,"finalEnergy":-1461.072463,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-2-8-25-23(7-1)13-15-31-30(25)17-18-34-32-16-14-24-21-37-28-11-5-3-9-26(28)27-10-4-6-12-29(27)38(37)22-36(24)35(32)20-19-33(31)34/h1-22H\n \n 478.5828\n -1461.072463\n 0.481220\n C38H22\n 0\n Cs\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n -0.129111\n 5.181767\n 0.000000\n 6\n \n \n 2\n 0.587659\n 4.013457\n 0.000000\n 6\n \n \n 3\n -1.555381\n 5.193567\n 0.000000\n 6\n \n \n 4\n -0.051391\n 2.736597\n 0.000000\n 6\n \n \n 5\n -1.695591\n 7.718767\n 0.000000\n 6\n \n \n 6\n -2.310241\n 6.438027\n 0.000000\n 6\n \n \n 7\n -2.449381\n 8.881097\n 0.000000\n 6\n \n \n 8\n -3.740131\n 6.385817\n 0.000000\n 6\n \n \n 9\n -2.236081\n 3.944667\n 0.000000\n 6\n \n \n 10\n -3.860571\n 8.820797\n 0.000000\n 6\n \n \n 11\n -4.490581\n 7.589927\n 0.000000\n 6\n \n \n 12\n -4.388261\n 5.110887\n 0.000000\n 6\n \n \n 13\n 2.144419\n 1.499257\n 0.000000\n 6\n \n \n 14\n 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\n 3095.0\n 13.69\n A'\n \n \n 3100.0\n 10.94\n A'\n \n \n 3102.0\n 33.22\n A'\n \n \n 3109.0\n 58.76\n A'\n \n \n 3110.0\n 27.43\n A'\n \n \n 3112.0\n 34.8\n A'\n \n \n 3128.0\n 16.38\n A'\n \n \n \n \n\n"},{"idBenzenoid":3,"inchi":"1S/C37H58/c1-4-10-25-22(7-1)13-16-28-31(25)19-34-29-17-14-23-8-3-6-12-27(23)33(29)21-36-30-18-15-24-9-2-5-11-26(24)32(30)20-35(28)37(34)36/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1C2CC2C3CCC4CCCCC4C3CC3C4CCC5CCCCC5C4CC1C32","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][N][C][Ring1][=C][Ring2][Ring1][#Branch2]","label":"0-10-19-27-28-29-36-39-40","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5714,"graphFile":"p DIMACS 37 45 9\ne 0_0 1_1\ne 0_0 -1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 -1_2\ne 0_3 0_4\ne -1_2 -1_1\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 5_1 5_2\ne 5_1 6_0\ne 5_2 4_3\ne 5_2 6_3\ne 4_3 4_4\ne 6_0 7_1\ne 7_1 7_2\ne 7_1 8_0\ne 7_2 6_3\ne 7_2 8_3\ne 6_3 6_4\ne 8_0 9_1\ne 9_1 9_2\ne 9_2 8_3\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 6_4 5_5\ne 5_5 5_6\ne 3_6 4_7\ne 5_6 4_7\ne 5_6 6_7\ne 4_7 4_8\ne 6_7 6_8\ne 4_8 3_9\ne 4_8 5_9\ne 3_9 3_10\ne 6_8 5_9\ne 5_9 5_10\ne 3_10 4_11\ne 5_10 4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 6_0 7_1 7_2 6_3 5_2 5_1 \nh 8_0 9_1 9_2 8_3 7_2 7_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 5_2 6_3 6_4 5_5 4_4 4_3 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh 5_6 6_7 6_8 5_9 4_8 4_7 \nh 4_8 5_9 5_10 4_11 3_10 3_9 \n","geometry":"C 5.021750 4.267200 0.000000 \nC 3.806930 3.598130 0.000000 \nC 6.235370 3.547500 0.000000 \nC 3.740800 2.181280 0.000000 \nC 4.975660 1.459600 0.000000 \nC 2.480320 1.437710 0.000000 \nC 6.206420 2.164430 0.000000 \nC 4.946890 0.029180 0.000000 \nC 1.237410 2.101960 0.000000 \nC -0.000000 1.434310 0.000000 \nC 2.500780 0.010040 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1\n 5.021750\n 4.267200\n 0.000000\n 6\n \n \n 2\n 3.806930\n 3.598130\n 0.000000\n 6\n \n \n 3\n 6.235370\n 3.547500\n 0.000000\n 6\n \n \n 4\n 3.740800\n 2.181280\n 0.000000\n 6\n \n \n 5\n 4.975660\n 1.459600\n 0.000000\n 6\n \n \n 6\n 2.480320\n 1.437710\n 0.000000\n 6\n \n \n 7\n 6.206420\n 2.164430\n 0.000000\n 6\n \n \n 8\n 4.946890\n 0.029180\n 0.000000\n 6\n \n \n 9\n 1.237410\n 2.101960\n 0.000000\n 6\n \n \n 10\n -0.000000\n 1.434310\n 0.000000\n 6\n \n \n 11\n 2.500780\n 0.010040\n 0.000000\n 6\n \n \n 12\n -1.310610\n 3.589620\n 0.000000\n 6\n \n \n 13\n -1.259080\n 2.160720\n 0.000000\n 6\n \n \n 14\n -2.498720\n 4.269540\n 0.000000\n 6\n \n \n 15\n -2.485250\n 1.429170\n 0.000000\n 6\n \n \n 16\n -0.000000\n 0.000000\n 0.000000\n 6\n \n \n 17\n -3.751880\n 3.579250\n 0.000000\n 6\n \n \n 18\n -3.759440\n 2.148980\n 0.000000\n 6\n \n \n 19\n -4.977660\n 4.292710\n 0.000000\n 6\n \n \n 20\n -5.019530\n 1.497830\n 0.000000\n 6\n \n \n 21\n -2.439050\n 0.020650\n 0.000000\n 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0.1568\n E'\n \n \n 94.0\n 0.1568\n E'\n \n \n 130.0\n 0.695\n A\"\n \n \n 130.0\n 0.0\n E\"\n \n \n 130.0\n 0.0\n E\"\n \n \n 179.0\n 1.494\n A\"\n \n \n 195.0\n 0.0\n A'\n \n \n 221.0\n 0.0\n E\"\n \n \n 221.0\n 0.0\n E\"\n \n \n 244.0\n 0.2452\n E'\n \n \n 244.0\n 0.2452\n E'\n \n \n 263.0\n 0.0\n A'\n \n \n 278.0\n 3.621\n A\"\n \n \n 294.0\n 0.0\n E\"\n \n \n 294.0\n 0.0\n E\"\n \n \n 361.0\n 0.3732\n A\"\n \n \n 391.0\n 3.014\n E'\n \n \n 391.0\n 3.014\n E'\n \n \n 410.0\n 0.0\n E\"\n \n \n 410.0\n 0.0\n E\"\n \n \n 422.0\n 12.39\n A\"\n \n \n 449.0\n 0.0\n A'\n \n \n 489.0\n 0.0\n A'\n \n \n 497.0\n 0.0\n E\"\n \n \n 497.0\n 0.0\n E\"\n \n \n 498.0\n 2.618\n E'\n \n \n 498.0\n 2.618\n E'\n \n \n 518.0\n 3.116\n A\"\n \n \n 522.0\n 0.7073\n E'\n \n \n 522.0\n 0.7074\n E'\n \n \n 535.0\n 0.0\n E\"\n \n \n 535.0\n 0.0\n E\"\n \n \n 554.0\n 9.682\n A\"\n \n \n 556.0\n 0.0\n A'\n \n \n 579.0\n 0.0\n E\"\n \n \n 579.0\n 0.0\n E\"\n \n \n 591.0\n 17.14\n E'\n \n \n 591.0\n 17.14\n E'\n 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20.81\n E'\n \n \n 3061.0\n 0.0\n A'\n \n \n 3078.0\n 75.99\n E'\n \n \n 3078.0\n 75.99\n E'\n \n \n 3078.0\n 0.0\n A'\n \n \n 3090.0\n 55.83\n E'\n \n \n 3090.0\n 55.85\n E'\n \n \n 3091.0\n 0.0\n A'\n \n \n 3094.0\n 0.0\n A'\n \n \n 3095.0\n 3.99\n E'\n \n \n 3095.0\n 3.991\n E'\n \n \n 3135.0\n 22.55\n E'\n \n \n 3135.0\n 22.54\n E'\n \n \n 3135.0\n 0.0\n A'\n \n \n \n \n\n"},{"idBenzenoid":4,"inchi":"1S/C32H16/c1-2-8-20-19(7-1)21-10-4-12-24-25-13-5-11-23-22-9-3-6-17-14-15-18-16-26(20)31(29(21)24)32(30(23)25)28(18)27(17)22/h1-16H","smiles":"c1ccc2c(c1)c1cccc3c4cccc5c6cccc7ccc8cc2c(c13)c(c54)c8c76","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][Branch2][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=Branch1][#Branch1][=C][Ring1][#C][Ring2][Ring1][Ring1][C][Ring1][Branch2][=C][Ring1][N][Ring1][S]","label":"1-9-10-19-20-28-29-30-39","nbHexagons":9,"nbCarbons":32,"nbHydrogens":16,"irregularity":0.8125,"graphFile":"p DIMACS 32 40 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C 2.599406 -3.558565 0.000000 \nC 1.349356 -2.917915 0.000000 \nC 3.784246 -2.827005 0.000000 \nC 0.097636 -3.687495 0.000000 \nC 1.307946 -1.487075 0.000000 \nC 0.097976 -5.103085 0.000000 \nC -1.151594 -3.008235 0.000000 \nC -1.080714 -5.834685 0.000000 \nC 3.749356 -1.437095 0.000000 \nC 2.527106 -0.740435 0.000000 \nC 2.486356 0.726255 0.000000 \nC 0.038176 -0.795205 0.000000 \nC 3.664596 1.494885 0.000000 \nC 3.616276 2.885375 0.000000 \nC 1.226426 1.398865 0.000000 \nC 2.390886 3.545895 0.000000 \nC -2.340184 -3.776975 0.000000 \nC -1.185684 -1.539315 0.000000 \nC -2.313844 -5.163945 0.000000 \nC 0.002186 0.630015 0.000000 \nC -2.395584 -0.841055 0.000000 \nC 1.181216 2.831335 0.000000 \nC -1.247974 1.313075 0.000000 \nC -0.113094 3.523815 0.000000 \nC -2.457854 0.558105 0.000000 \nC -1.309794 2.747665 0.000000 \nC -3.722474 1.244205 0.000000 \nC -0.225184 4.925175 0.000000 \nC -2.585214 3.401445 0.000000 \nC -1.472134 5.558275 0.000000 \nC -3.783514 2.604795 0.000000 \nC -2.643334 4.807605 0.000000 \nH 2.662076 -4.638565 0.000000 \nH 4.738326 -3.344035 0.000000 \nH 1.035246 -5.644205 0.000000 \nH -1.046004 -6.919275 0.000000 \nH 4.687556 -0.898475 0.000000 \nH 4.633746 1.014105 0.000000 \nH 4.538386 3.457515 0.000000 \nH 2.385786 4.628215 0.000000 \nH -3.303814 -3.284195 0.000000 \nH -3.243244 -5.724105 0.000000 \nH -3.336954 -1.375905 0.000000 \nH -4.630304 0.648075 0.000000 \nH 0.662516 5.544915 0.000000 \nH -1.520954 6.642405 0.000000 \nH -4.740974 3.117205 0.000000 \nH -3.612374 5.297625 0.000000 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1.449 0.3659 0.0009 0.0976 0.3266 0.3782 0.1317 0.0086 0.0915 0.4983 0.0097 1.224 0.2419 0.0498 0.2212 0.6681 1.972 0.1248 1.496 0.2272 0.0001 0.8278 0.4573 4.662 0.0986 2.93 0.3808 0.4204 0.0045 3.264 6.384 4.204 1.708 0.3975 0.0227 0.6255 1.027 0.018 4.431 0.7405 16.62 60.12 36.61 1.179 24.87 40.04 2.491 0.8172 29.45 1.993 0.2063 20.04 0.6382 8.336 3.332 6.68 0.1543 2.389 0.7129 0.2653 0.0615 1.323 0.331 0.0092 0.1694 0.5177 5.711 3.853 1.797 1.975 0.4307 1.04 2.355 2.335 0.2815 2.351 2.574 0.3737 1.75 0.5519 1.032 1.769 0.6564 0.7658 4.551 1.531 3.539 1.27 2.28 1.168 1.064 1.293 1.866 13.64 0.1337 0.5876 43.94 0.8412 1.789 1.205 15.36 5.124 2.18 1.272 6.981 0.1802 3.373 1.122 2.255 5.081 1.69 8.69 3.547 10.6 2.497 1.342 1.424 1.748 0.829 7.179 34.27 20.27 67.47 35.6 0.0443 2.388 0.1259 4.944 33.72 24.64 43.54 45.18","zeroPointEnergy":0.377868,"finalEnergy":-1228.896484,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C32H16/c1-2-8-20-19(7-1)21-10-4-12-24-25-13-5-11-23-22-9-3-6-17-14-15-18-16-26(20)31(29(21)24)32(30(23)25)28(18)27(17)22/h1-16H\n \n 400.47072\n -1228.896484\n 0.377868\n C32H16\n 0\n Cs\n B3LYP\n 1\n 2\n 9\n 4\n 0\n \n \n 1\n 2.599406\n -3.558565\n 0.000000\n 6\n \n \n 2\n 1.349356\n -2.917915\n 0.000000\n 6\n \n \n 3\n 3.784246\n -2.827005\n 0.000000\n 6\n \n \n 4\n 0.097636\n -3.687495\n 0.000000\n 6\n \n \n 5\n 1.307946\n -1.487075\n 0.000000\n 6\n \n \n 6\n 0.097976\n -5.103085\n 0.000000\n 6\n \n \n 7\n -1.151594\n -3.008235\n 0.000000\n 6\n \n \n 8\n -1.080714\n -5.834685\n 0.000000\n 6\n \n \n 9\n 3.749356\n -1.437095\n 0.000000\n 6\n \n \n 10\n 2.527106\n -0.740435\n 0.000000\n 6\n \n \n 11\n 2.486356\n 0.726255\n 0.000000\n 6\n \n \n 12\n 0.038176\n -0.795205\n 0.000000\n 6\n \n \n 13\n 3.664596\n 1.494885\n 0.000000\n 6\n \n \n 14\n 3.616276\n 2.885375\n 0.000000\n 6\n \n \n 15\n 1.226426\n 1.398865\n 0.000000\n 6\n \n \n 16\n 2.390886\n 3.545895\n 0.000000\n 6\n \n \n 17\n -2.340184\n -3.776975\n 0.000000\n 6\n \n \n 18\n -1.185684\n -1.539315\n 0.000000\n 6\n \n \n 19\n -2.313844\n -5.163945\n 0.000000\n 6\n \n \n 20\n 0.002186\n 0.630015\n 0.000000\n 6\n \n \n 21\n -2.395584\n -0.841055\n 0.000000\n 6\n \n \n 22\n 1.181216\n 2.831335\n 0.000000\n 6\n \n \n 23\n -1.247974\n 1.313075\n 0.000000\n 6\n \n \n 24\n -0.113094\n 3.523815\n 0.000000\n 6\n \n \n 25\n -2.457854\n 0.558105\n 0.000000\n 6\n \n \n 26\n -1.309794\n 2.747665\n 0.000000\n 6\n \n \n 27\n -3.722474\n 1.244205\n 0.000000\n 6\n \n \n 28\n -0.225184\n 4.925175\n 0.000000\n 6\n \n \n 29\n -2.585214\n 3.401445\n 0.000000\n 6\n \n \n 30\n -1.472134\n 5.558275\n 0.000000\n 6\n \n \n 31\n -3.783514\n 2.604795\n 0.000000\n 6\n \n \n 32\n -2.643334\n 4.807605\n 0.000000\n 6\n \n \n 33\n 2.662076\n -4.638565\n 0.000000\n 1\n \n \n 34\n 4.738326\n -3.344035\n 0.000000\n 1\n \n \n 35\n 1.035246\n -5.644205\n 0.000000\n 1\n \n \n 36\n -1.046004\n -6.919275\n 0.000000\n 1\n \n \n 37\n 4.687556\n -0.898475\n 0.000000\n 1\n \n \n 38\n 4.633746\n 1.014105\n 0.000000\n 1\n \n \n 39\n 4.538386\n 3.457515\n 0.000000\n 1\n \n \n 40\n 2.385786\n 4.628215\n 0.000000\n 1\n \n \n 41\n -3.303814\n -3.284195\n 0.000000\n 1\n \n \n 42\n -3.243244\n -5.724105\n 0.000000\n 1\n \n \n 43\n -3.336954\n -1.375905\n 0.000000\n 1\n \n \n 44\n -4.630304\n 0.648075\n 0.000000\n 1\n \n \n 45\n 0.662516\n 5.544915\n 0.000000\n 1\n \n \n 46\n -1.520954\n 6.642405\n 0.000000\n 1\n \n \n 47\n -4.740974\n 3.117205\n 0.000000\n 1\n \n \n 48\n -3.612374\n 5.297625\n 0.000000\n 1\n \n \n \n \n 18.0\n 0.0041\n A\"\n \n \n 35.0\n 0.0673\n A\"\n \n \n 67.0\n 0.0215\n A\"\n \n \n 91.0\n 1.746\n A\"\n \n \n 115.0\n 0.2718\n A\"\n \n \n 123.0\n 0.0256\n A\"\n \n \n 160.0\n 1.449\n A\"\n \n \n 182.0\n 0.3659\n A'\n \n \n 197.0\n 0.0009\n A\"\n \n \n 221.0\n 0.0976\n A\"\n \n \n 267.0\n 0.3266\n A\"\n \n \n 281.0\n 0.3782\n A'\n \n \n 295.0\n 0.1317\n A'\n \n \n 305.0\n 0.0086\n A'\n \n \n 312.0\n 0.0915\n A\"\n \n \n 332.0\n 0.4983\n A\"\n \n \n 332.0\n 0.0097\n A'\n \n \n 344.0\n 1.224\n A\"\n \n \n 394.0\n 0.2419\n A'\n \n \n 427.0\n 0.0498\n A'\n \n \n 435.0\n 0.2212\n A\"\n \n \n 440.0\n 0.6681\n A\"\n \n \n 447.0\n 1.972\n A'\n \n \n 466.0\n 0.1248\n A\"\n \n \n 492.0\n 1.496\n A'\n \n \n 506.0\n 0.2272\n A'\n \n \n 514.0\n 0.0001\n A\"\n \n \n 524.0\n 0.8278\n A'\n \n \n 527.0\n 0.4573\n A\"\n \n \n 534.0\n 4.662\n A\"\n \n \n 554.0\n 0.0986\n A\"\n \n \n 555.0\n 2.93\n A'\n \n \n 581.0\n 0.3808\n A\"\n \n \n 582.0\n 0.4204\n A'\n \n \n 614.0\n 0.0045\n A\"\n \n \n 621.0\n 3.264\n A'\n \n \n 629.0\n 6.384\n A'\n \n \n 639.0\n 4.204\n A\"\n \n \n 654.0\n 1.708\n A'\n \n \n 665.0\n 0.3975\n A\"\n \n \n 674.0\n 0.0227\n A'\n \n \n 691.0\n 0.6255\n A\"\n \n \n 694.0\n 1.027\n A'\n \n \n 725.0\n 0.018\n A\"\n \n \n 731.0\n 4.431\n A\"\n \n \n 743.0\n 0.7405\n A'\n \n \n 744.0\n 16.62\n A\"\n \n \n 754.0\n 60.12\n A\"\n \n \n 760.0\n 36.61\n A\"\n \n \n 768.0\n 1.179\n A'\n \n \n 776.0\n 24.87\n A\"\n \n \n 793.0\n 40.04\n A\"\n \n \n 807.0\n 2.491\n A\"\n \n \n 812.0\n 0.8172\n A'\n \n \n 824.0\n 29.45\n A\"\n \n \n 829.0\n 1.993\n A'\n \n \n 857.0\n 0.2063\n A\"\n \n \n 871.0\n 20.04\n A\"\n \n \n 872.0\n 0.6382\n A'\n \n \n 877.0\n 8.336\n A\"\n \n \n 887.0\n 3.332\n A\"\n \n \n 898.0\n 6.68\n A\"\n \n \n 911.0\n 0.1543\n A'\n \n \n 931.0\n 2.389\n A\"\n \n \n 954.0\n 0.7129\n A'\n \n \n 956.0\n 0.2653\n A\"\n \n \n 961.0\n 0.0615\n A\"\n \n \n 965.0\n 1.323\n A\"\n \n \n 974.0\n 0.331\n A\"\n \n \n 976.0\n 0.0092\n A\"\n \n \n 992.0\n 0.1694\n A'\n \n \n 1022.0\n 0.5177\n A'\n \n \n 1051.0\n 5.711\n A'\n \n \n 1058.0\n 3.853\n A'\n \n \n 1079.0\n 1.797\n A'\n \n \n 1084.0\n 1.975\n A'\n \n \n 1089.0\n 0.4307\n A'\n \n \n 1104.0\n 1.04\n A'\n \n \n 1117.0\n 2.355\n A'\n \n \n 1146.0\n 2.335\n A'\n \n \n 1156.0\n 0.2815\n A'\n \n \n 1170.0\n 2.351\n A'\n \n \n 1178.0\n 2.574\n A'\n \n \n 1192.0\n 0.3737\n A'\n \n \n 1199.0\n 1.75\n A'\n \n \n 1210.0\n 0.5519\n A'\n \n \n 1216.0\n 1.032\n A'\n \n \n 1225.0\n 1.769\n A'\n \n \n 1243.0\n 0.6564\n A'\n \n \n 1255.0\n 0.7658\n A'\n \n \n 1264.0\n 4.551\n A'\n \n \n 1277.0\n 1.531\n A'\n \n \n 1288.0\n 3.539\n A'\n \n \n 1298.0\n 1.27\n A'\n \n \n 1310.0\n 2.28\n A'\n \n \n 1320.0\n 1.168\n A'\n \n \n 1327.0\n 1.064\n A'\n \n \n 1329.0\n 1.293\n A'\n \n \n 1338.0\n 1.866\n A'\n \n \n 1353.0\n 13.64\n A'\n \n \n 1361.0\n 0.1337\n A'\n \n \n 1383.0\n 0.5876\n A'\n \n \n 1395.0\n 43.94\n A'\n \n \n 1399.0\n 0.8412\n A'\n \n \n 1417.0\n 1.789\n A'\n \n \n 1439.0\n 1.205\n A'\n \n \n 1445.0\n 15.36\n A'\n \n \n 1453.0\n 5.124\n A'\n \n \n 1463.0\n 2.18\n A'\n \n \n 1473.0\n 1.272\n A'\n \n \n 1485.0\n 6.981\n A'\n \n \n 1497.0\n 0.1802\n A'\n \n \n 1518.0\n 3.373\n A'\n \n \n 1552.0\n 1.122\n A'\n \n \n 1557.0\n 2.255\n A'\n \n \n 1564.0\n 5.081\n A'\n \n \n 1571.0\n 1.69\n A'\n \n \n 1575.0\n 8.69\n A'\n \n \n 1579.0\n 3.547\n A'\n \n \n 1584.0\n 10.6\n A'\n \n \n 1589.0\n 2.497\n A'\n \n \n 1604.0\n 1.342\n A'\n \n \n 3049.0\n 1.424\n A'\n \n \n 3054.0\n 1.748\n A'\n \n \n 3058.0\n 0.829\n A'\n \n \n 3062.0\n 7.179\n A'\n \n \n 3063.0\n 34.27\n A'\n \n \n 3070.0\n 20.27\n A'\n \n \n 3072.0\n 67.47\n A'\n \n \n 3073.0\n 35.6\n A'\n \n \n 3083.0\n 0.0443\n A'\n \n \n 3088.0\n 2.388\n A'\n \n \n 3091.0\n 0.1259\n A'\n \n \n 3094.0\n 4.944\n A'\n \n \n 3105.0\n 33.72\n A'\n \n \n 3105.0\n 24.64\n A'\n \n \n 3111.0\n 43.54\n A'\n \n \n 3114.0\n 45.18\n A'\n \n \n \n \n\n"},{"idBenzenoid":5,"inchi":"1S/C36H20/c1-2-8-22-18-31-24(17-21(22)7-1)13-14-28-30-16-15-29-25-10-4-3-9-23(25)19-33-26-11-5-6-12-27(26)34(20-32(28)31)36(30)35(29)33/h1-20H","smiles":"c1ccc2cc3c(ccc4c3cc3c5ccccc5c5cc6ccccc6c6ccc4c3c65)cc2c1","selfies":"[C][=C][C][=C][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring1][=Branch1][Ring1][=C][=C][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2]","label":"2-10-11-18-19-20-27-30-36","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.6,"graphFile":"p DIMACS 36 44 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne -2_8 -1_9\ne 0_8 -1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 4_0 5_1 5_2 4_3 3_2 3_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \n","geometry":"C -2.167916 -2.170521 0.000000 \nC -3.430996 -1.644221 0.000000 \nC -1.006586 -1.340641 0.000000 \nC -3.661466 -0.237491 0.000000 \nC 0.548324 -3.323711 0.000000 \nC 0.321424 -1.900531 0.000000 \nC 1.804324 -3.851161 0.000000 \nC 1.441694 -1.027681 0.000000 \nC -1.200416 0.075649 0.000000 \nC 2.972554 -3.014451 0.000000 \nC 2.802664 -1.579411 0.000000 \nC 4.255794 -3.568571 0.000000 \nC 3.952964 -0.785391 0.000000 \nC 1.213624 0.365839 0.000000 \nC 5.412084 -2.767671 0.000000 \nC 5.252154 -1.334491 0.000000 \nC 6.732604 -3.315131 0.000000 \nC 6.422784 -0.514031 0.000000 \nC 7.836274 -2.492861 0.000000 \nC 7.679494 -1.075721 0.000000 \nC -5.002886 0.306219 0.000000 \nC -2.529956 0.627889 0.000000 \nC -6.177396 -0.494931 0.000000 \nC -5.160646 1.727399 0.000000 \nC -7.437566 0.076669 0.000000 \nC -0.052046 0.939139 0.000000 \nC -2.720526 2.062159 0.000000 \nC -0.235436 2.401129 0.000000 \nC -6.467976 2.290339 0.000000 \nC -4.011106 2.559789 0.000000 \nC -7.588056 1.484029 0.000000 \nC -1.546136 2.952089 0.000000 \nC 0.868204 3.286099 0.000000 \nC -1.689116 4.358959 0.000000 \nC 0.703054 4.664379 0.000000 \nC -0.590336 5.207249 0.000000 \nH -2.061666 -3.247101 0.000000 \nH -4.273256 -2.324331 0.000000 \nH -0.295886 -4.000421 0.000000 \nH 1.945304 -4.928101 0.000000 \nH 4.361714 -4.650531 0.000000 \nH 3.876254 0.295979 0.000000 \nH 2.074904 1.015739 0.000000 \nH 6.847834 -4.395361 0.000000 \nH 6.301474 0.565679 0.000000 \nH 8.834594 -2.918581 0.000000 \nH 8.560614 -0.442071 0.000000 \nH -6.098546 -1.575201 0.000000 \nH -8.317546 -0.558571 0.000000 \nH -6.567106 3.372199 0.000000 \nH -4.188646 3.628229 0.000000 \nH -8.580716 1.922439 0.000000 \nH 1.877254 2.894489 0.000000 \nH -2.676826 4.801809 0.000000 \nH 1.571814 5.314619 0.000000 \nH -0.735026 6.282679 0.000000 \n","weight":452.54544,"diameter":6,"frequencies":"11.0 33.0 46.0 52.0 71.0 77.0 94.0 113.0 130.0 158.0 192.0 196.0 202.0 226.0 247.0 262.0 277.0 306.0 307.0 340.0 358.0 362.0 387.0 394.0 418.0 423.0 436.0 468.0 470.0 480.0 509.0 511.0 517.0 527.0 540.0 554.0 557.0 563.0 572.0 577.0 612.0 621.0 629.0 630.0 639.0 640.0 659.0 679.0 693.0 712.0 716.0 740.0 744.0 746.0 747.0 752.0 759.0 766.0 779.0 784.0 805.0 817.0 834.0 843.0 845.0 846.0 850.0 857.0 872.0 880.0 883.0 893.0 902.0 921.0 930.0 933.0 937.0 947.0 951.0 955.0 962.0 974.0 981.0 985.0 1009.0 1028.0 1045.0 1056.0 1066.0 1087.0 1115.0 1129.0 1140.0 1157.0 1163.0 1167.0 1174.0 1177.0 1180.0 1208.0 1211.0 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0.0175\n A\"\n \n \n 1009.0\n 2.327\n A'\n \n \n 1028.0\n 3.267\n A'\n \n \n 1045.0\n 4.077\n A'\n \n \n 1056.0\n 1.426\n A'\n \n \n 1066.0\n 0.5346\n A'\n \n \n 1087.0\n 1.205\n A'\n \n \n 1115.0\n 0.6326\n A'\n \n \n 1129.0\n 0.4853\n A'\n \n \n 1140.0\n 2.828\n A'\n \n \n 1157.0\n 4.126\n A'\n \n \n 1163.0\n 4.226\n A'\n \n \n 1167.0\n 0.096\n A'\n \n \n 1174.0\n 0.5592\n A'\n \n \n 1177.0\n 0.843\n A'\n \n \n 1180.0\n 0.2546\n A'\n \n \n 1208.0\n 0.3054\n A'\n \n \n 1211.0\n 0.2198\n A'\n \n \n 1228.0\n 7.664\n A'\n \n \n 1231.0\n 1.485\n A'\n \n \n 1244.0\n 3.457\n A'\n \n \n 1256.0\n 4.122\n A'\n \n \n 1260.0\n 5.85\n A'\n \n \n 1270.0\n 12.42\n A'\n \n \n 1280.0\n 2.487\n A'\n \n \n 1286.0\n 1.025\n A'\n \n \n 1295.0\n 4.266\n A'\n \n \n 1315.0\n 8.165\n A'\n \n \n 1318.0\n 1.322\n A'\n \n \n 1328.0\n 0.344\n A'\n \n \n 1339.0\n 3.905\n A'\n \n \n 1347.0\n 0.4123\n A'\n \n \n 1353.0\n 4.76\n A'\n \n \n 1361.0\n 2.54\n A'\n \n \n 1371.0\n 2.692\n A'\n \n \n 1378.0\n 0.7506\n A'\n \n \n 1387.0\n 6.777\n A'\n \n \n 1393.0\n 0.9615\n A'\n \n \n 1413.0\n 6.783\n A'\n \n \n 1418.0\n 0.1355\n A'\n \n \n 1428.0\n 3.226\n A'\n \n \n 1440.0\n 3.175\n A'\n \n \n 1456.0\n 12.1\n A'\n \n \n 1464.0\n 0.6099\n A'\n \n \n 1466.0\n 6.437\n A'\n \n \n 1479.0\n 20.03\n A'\n \n \n 1496.0\n 7.02\n A'\n \n \n 1506.0\n 5.687\n A'\n \n \n 1527.0\n 12.28\n A'\n \n \n 1540.0\n 1.578\n A'\n \n \n 1552.0\n 0.2561\n A'\n \n \n 1554.0\n 5.212\n A'\n \n \n 1570.0\n 1.58\n A'\n \n \n 1576.0\n 3.226\n A'\n \n \n 1587.0\n 0.753\n A'\n \n \n 1588.0\n 0.3191\n A'\n \n \n 1596.0\n 5.785\n A'\n \n \n 1601.0\n 0.752\n A'\n \n \n 1607.0\n 1.683\n A'\n \n \n 3046.0\n 6.708\n A'\n \n \n 3048.0\n 6.293\n A'\n \n \n 3049.0\n 2.962\n A'\n \n \n 3052.0\n 1.077\n A'\n \n \n 3055.0\n 16.49\n A'\n \n \n 3058.0\n 0.475\n A'\n \n \n 3061.0\n 10.52\n A'\n \n \n 3068.0\n 31.63\n A'\n \n \n 3071.0\n 12.68\n A'\n \n \n 3073.0\n 28.87\n A'\n \n \n 3076.0\n 34.55\n A'\n \n \n 3080.0\n 7.495\n A'\n \n \n 3082.0\n 13.75\n A'\n \n \n 3083.0\n 67.81\n A'\n \n \n 3092.0\n 18.65\n A'\n \n \n 3093.0\n 18.43\n A'\n \n \n 3101.0\n 11.46\n A'\n \n \n 3103.0\n 30.15\n A'\n \n \n 3114.0\n 49.16\n A'\n \n \n 3130.0\n 11.38\n A'\n \n \n \n \n\n"},{"idBenzenoid":6,"inchi":"1S/C30H46/c1-2-6-18-15-25-23(11-17(18)5-1)14-24-13-21-9-3-7-19-12-20-8-4-10-22-16-26(25)29(24)30(27(19)21)28(20)22/h17-30H,1-16H2","smiles":"C1CCC2CC3C(CC2C1)CC1CC2CCCC4CC5CCCC6CC3C1C(C42)C56","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][Branch1][C][Ring1][S][C][Branch1][=Branch1][C][Ring1][N][Ring1][S][C][Ring1][O][Ring1][#Branch1]","label":"2-11-18-19-20-28-29-38","nbHexagons":8,"nbCarbons":30,"nbHydrogens":16,"irregularity":0.625,"graphFile":"p DIMACS 30 37 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \n","geometry":"C -3.916284 1.038715 0.000000 \nC -2.619184 0.454775 0.000000 \nC -5.058604 0.237175 0.000000 \nC -1.441734 1.243365 0.000000 \nC -2.500414 -0.969705 0.000000 \nC -0.161014 0.684275 0.000000 \nC -4.953914 -1.155175 0.000000 \nC -3.681934 -1.790515 0.000000 \nC -3.539284 -3.195165 0.000000 \nC -1.206604 -1.567045 0.000000 \nC -2.268774 -3.813495 0.000000 \nC 1.028396 2.903675 0.000000 \nC 2.204926 3.693285 0.000000 \nC 1.057316 1.513995 0.000000 \nC 2.161136 5.117195 0.000000 \nC 3.488626 3.037695 0.000000 \nC 3.323186 5.861965 0.000000 \nC -0.038564 -0.744305 0.000000 \nC 2.351046 0.854105 0.000000 \nC -1.089614 -2.994005 0.000000 \nC 1.264036 -1.372895 0.000000 \nC -2.119964 -5.230135 0.000000 \nC 0.207036 -3.607795 0.000000 \nC -0.854584 -5.816455 0.000000 \nC 4.671046 3.839245 0.000000 \nC 3.522716 1.630815 0.000000 \nC 4.590706 5.215355 0.000000 \nC 2.417846 -0.563355 0.000000 \nC 1.353246 -2.780795 0.000000 \nC 0.297476 -5.026775 0.000000 \nH -4.006024 2.120805 0.000000 \nH -6.039884 0.701115 0.000000 \nH -1.567654 2.319905 0.000000 \nH -5.847974 -1.771255 0.000000 \nH -4.429864 -3.817635 0.000000 \nH 0.081306 3.432075 0.000000 \nH 1.192506 5.609395 0.000000 \nH 3.276076 6.946175 0.000000 \nH -3.011384 -5.849985 0.000000 \nH -0.763744 -6.898075 0.000000 \nH 5.637106 3.342385 0.000000 \nH 4.485106 1.125435 0.000000 \nH 5.495736 5.814405 0.000000 \nH 3.394586 -1.039215 0.000000 \nH 2.336486 -3.243375 0.000000 \nH 1.279366 -5.490175 0.000000 \n","weight":376.44924,"diameter":4,"frequencies":"31.0 49.0 90.0 105.0 113.0 116.0 172.0 218.0 233.0 236.0 254.0 257.0 295.0 301.0 318.0 345.0 354.0 377.0 399.0 418.0 438.0 465.0 481.0 487.0 505.0 505.0 530.0 540.0 564.0 570.0 576.0 585.0 594.0 594.0 603.0 626.0 636.0 649.0 689.0 708.0 717.0 727.0 741.0 741.0 748.0 755.0 769.0 775.0 777.0 779.0 796.0 797.0 825.0 840.0 847.0 862.0 863.0 873.0 877.0 886.0 899.0 908.0 912.0 947.0 947.0 959.0 961.0 981.0 1011.0 1044.0 1059.0 1064.0 1096.0 1107.0 1132.0 1157.0 1158.0 1167.0 1170.0 1177.0 1181.0 1185.0 1195.0 1210.0 1229.0 1256.0 1257.0 1277.0 1292.0 1303.0 1306.0 1320.0 1326.0 1352.0 1358.0 1361.0 1367.0 1372.0 1390.0 1401.0 1419.0 1426.0 1435.0 1448.0 1458.0 1473.0 1478.0 1500.0 1515.0 1520.0 1525.0 1529.0 1533.0 1542.0 1566.0 1593.0 3047.0 3049.0 3049.0 3050.0 3052.0 3052.0 3053.0 3055.0 3061.0 3062.0 3066.0 3068.0 3078.0 3079.0 3083.0 3083.0","intensities":"0.1268 0.2234 0.7528 0.0711 0.1179 0.5559 0.9298 0.7121 0.0811 0.0992 0.1491 0.7924 0.0 0.002 0.2004 0.0113 0.2269 0.2838 0.3907 1.835 1.894 7.944 1.848 3.79 3.072 0.0001 0.0255 0.6514 0.4561 1.361 2.492 1.75 0.5323 0.0215 7.823 2.1 0.3076 1.567 5.041 0.5292 0.0022 5.617 78.64 0.0436 0.1365 1.104 0.1239 0.3116 1.377 0.1576 0.0999 1.881 6.116 0.7111 2.031 0.1839 28.83 1.293 82.62 43.77 1.366 0.6333 1.654 0.3231 6.485 0.1585 1.765 0.0 2.519 1.238 0.9391 2.288 0.0843 2.048 2.192 0.3052 3.738 0.3554 3.112 1.221 1.048 1.641 1.641 3.68 2.274 0.7268 2.766 1.467 0.4931 0.2223 0.0828 0.576 1.391 0.6979 1.27 0.1181 3.506 0.2309 1.634 0.5465 3.397 4.756 0.2548 6.094 0.2255 3.805 13.49 0.6395 3.786 5.021 2.758 1.668 3.855 12.7 2.841 2.189 2.842 6.188 0.5098 6.472 2.93 0.2131 10.59 24.64 10.51 26.44 4.504 36.56 57.71 59.4 33.8 52.92","zeroPointEnergy":0.361578,"finalEnergy":-1152.635926,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C30H46/c1-2-6-18-15-25-23(11-17(18)5-1)14-24-13-21-9-3-7-19-12-20-8-4-10-22-16-26(25)29(24)30(27(19)21)28(20)22/h17-30H,1-16H2\n \n 376.44924\n -1152.635926\n 0.361578\n C30H16\n 0\n Cs\n B3LYP\n 6\n 0\n 6\n 4\n 0\n \n \n 1\n -3.916284\n 1.038715\n 0.000000\n 6\n \n \n 2\n -2.619184\n 0.454775\n 0.000000\n 6\n \n \n 3\n -5.058604\n 0.237175\n 0.000000\n 6\n \n \n 4\n -1.441734\n 1.243365\n 0.000000\n 6\n \n \n 5\n -2.500414\n -0.969705\n 0.000000\n 6\n \n \n 6\n -0.161014\n 0.684275\n 0.000000\n 6\n \n \n 7\n -4.953914\n -1.155175\n 0.000000\n 6\n \n \n 8\n -3.681934\n -1.790515\n 0.000000\n 6\n \n \n 9\n -3.539284\n -3.195165\n 0.000000\n 6\n \n \n 10\n -1.206604\n -1.567045\n 0.000000\n 6\n \n \n 11\n -2.268774\n -3.813495\n 0.000000\n 6\n \n \n 12\n 1.028396\n 2.903675\n 0.000000\n 6\n \n \n 13\n 2.204926\n 3.693285\n 0.000000\n 6\n \n \n 14\n 1.057316\n 1.513995\n 0.000000\n 6\n \n \n 15\n 2.161136\n 5.117195\n 0.000000\n 6\n \n \n 16\n 3.488626\n 3.037695\n 0.000000\n 6\n \n \n 17\n 3.323186\n 5.861965\n 0.000000\n 6\n \n \n 18\n -0.038564\n -0.744305\n 0.000000\n 6\n \n \n 19\n 2.351046\n 0.854105\n 0.000000\n 6\n \n \n 20\n -1.089614\n -2.994005\n 0.000000\n 6\n \n \n 21\n 1.264036\n -1.372895\n 0.000000\n 6\n \n \n 22\n -2.119964\n -5.230135\n 0.000000\n 6\n \n \n 23\n 0.207036\n -3.607795\n 0.000000\n 6\n \n \n 24\n -0.854584\n -5.816455\n 0.000000\n 6\n \n \n 25\n 4.671046\n 3.839245\n 0.000000\n 6\n \n \n 26\n 3.522716\n 1.630815\n 0.000000\n 6\n \n \n 27\n 4.590706\n 5.215355\n 0.000000\n 6\n \n \n 28\n 2.417846\n -0.563355\n 0.000000\n 6\n \n \n 29\n 1.353246\n -2.780795\n 0.000000\n 6\n \n \n 30\n 0.297476\n -5.026775\n 0.000000\n 6\n \n \n 31\n -4.006024\n 2.120805\n 0.000000\n 1\n \n \n 32\n -6.039884\n 0.701115\n 0.000000\n 1\n \n \n 33\n -1.567654\n 2.319905\n 0.000000\n 1\n \n \n 34\n -5.847974\n -1.771255\n 0.000000\n 1\n \n \n 35\n -4.429864\n -3.817635\n 0.000000\n 1\n \n \n 36\n 0.081306\n 3.432075\n 0.000000\n 1\n \n \n 37\n 1.192506\n 5.609395\n 0.000000\n 1\n \n \n 38\n 3.276076\n 6.946175\n 0.000000\n 1\n \n \n 39\n -3.011384\n -5.849985\n 0.000000\n 1\n \n \n 40\n -0.763744\n -6.898075\n 0.000000\n 1\n \n \n 41\n 5.637106\n 3.342385\n 0.000000\n 1\n \n \n 42\n 4.485106\n 1.125435\n 0.000000\n 1\n \n \n 43\n 5.495736\n 5.814405\n 0.000000\n 1\n \n \n 44\n 3.394586\n -1.039215\n 0.000000\n 1\n \n \n 45\n 2.336486\n -3.243375\n 0.000000\n 1\n \n \n 46\n 1.279366\n -5.490175\n 0.000000\n 1\n \n \n \n \n 31.0\n 0.1268\n A\"\n \n \n 49.0\n 0.2234\n A\"\n \n \n 90.0\n 0.7528\n A\"\n \n \n 105.0\n 0.0711\n A\"\n \n \n 113.0\n 0.1179\n A'\n \n \n 116.0\n 0.5559\n A\"\n \n \n 172.0\n 0.9298\n A\"\n \n \n 218.0\n 0.7121\n A\"\n \n \n 233.0\n 0.0811\n A\"\n \n \n 236.0\n 0.0992\n A'\n \n \n 254.0\n 0.1491\n A'\n \n \n 257.0\n 0.7924\n A\"\n \n \n 295.0\n 0.0\n A\"\n \n \n 301.0\n 0.002\n A\"\n \n \n 318.0\n 0.2004\n A'\n \n \n 345.0\n 0.0113\n A\"\n \n \n 354.0\n 0.2269\n A\"\n \n \n 377.0\n 0.2838\n A'\n \n \n 399.0\n 0.3907\n A'\n \n \n 418.0\n 1.835\n A'\n \n \n 438.0\n 1.894\n A\"\n \n \n 465.0\n 7.944\n A\"\n \n \n 481.0\n 1.848\n A'\n \n \n 487.0\n 3.79\n A\"\n \n \n 505.0\n 3.072\n A'\n \n \n 505.0\n 0.0001\n A\"\n \n \n 530.0\n 0.0255\n A\"\n \n \n 540.0\n 0.6514\n A'\n \n \n 564.0\n 0.4561\n A\"\n \n \n 570.0\n 1.361\n A'\n \n \n 576.0\n 2.492\n A'\n \n \n 585.0\n 1.75\n A\"\n \n \n 594.0\n 0.5323\n A'\n \n \n 594.0\n 0.0215\n A\"\n \n \n 603.0\n 7.823\n A\"\n \n \n 626.0\n 2.1\n A'\n \n \n 636.0\n 0.3076\n A'\n \n \n 649.0\n 1.567\n A'\n \n \n 689.0\n 5.041\n A\"\n \n \n 708.0\n 0.5292\n A'\n \n \n 717.0\n 0.0022\n A\"\n \n \n 727.0\n 5.617\n A\"\n \n \n 741.0\n 78.64\n A\"\n \n \n 741.0\n 0.0436\n A'\n \n \n 748.0\n 0.1365\n A\"\n \n \n 755.0\n 1.104\n A\"\n \n \n 769.0\n 0.1239\n A'\n \n \n 775.0\n 0.3116\n A\"\n \n \n 777.0\n 1.377\n A\"\n \n \n 779.0\n 0.1576\n A'\n \n \n 796.0\n 0.0999\n A'\n \n \n 797.0\n 1.881\n A\"\n \n \n 825.0\n 6.116\n A\"\n \n \n 840.0\n 0.7111\n A\"\n \n \n 847.0\n 2.031\n A\"\n \n \n 862.0\n 0.1839\n A'\n \n \n 863.0\n 28.83\n A\"\n \n \n 873.0\n 1.293\n A\"\n \n \n 877.0\n 82.62\n A\"\n \n \n 886.0\n 43.77\n A\"\n \n \n 899.0\n 1.366\n A\"\n \n \n 908.0\n 0.6333\n A'\n \n \n 912.0\n 1.654\n A'\n \n \n 947.0\n 0.3231\n A'\n \n \n 947.0\n 6.485\n A\"\n \n \n 959.0\n 0.1585\n A\"\n \n \n 961.0\n 1.765\n A\"\n \n \n 981.0\n 0.0\n A\"\n \n \n 1011.0\n 2.519\n A'\n \n \n 1044.0\n 1.238\n A'\n \n \n 1059.0\n 0.9391\n A'\n \n \n 1064.0\n 2.288\n A'\n \n \n 1096.0\n 0.0843\n A'\n \n \n 1107.0\n 2.048\n A'\n \n \n 1132.0\n 2.192\n A'\n \n \n 1157.0\n 0.3052\n A'\n \n \n 1158.0\n 3.738\n A'\n \n \n 1167.0\n 0.3554\n A'\n \n \n 1170.0\n 3.112\n A'\n \n \n 1177.0\n 1.221\n A'\n \n \n 1181.0\n 1.048\n A'\n \n \n 1185.0\n 1.641\n A'\n \n \n 1195.0\n 1.641\n A'\n \n \n 1210.0\n 3.68\n A'\n \n \n 1229.0\n 2.274\n A'\n \n \n 1256.0\n 0.7268\n A'\n \n \n 1257.0\n 2.766\n A'\n \n \n 1277.0\n 1.467\n A'\n \n \n 1292.0\n 0.4931\n A'\n \n \n 1303.0\n 0.2223\n A'\n \n \n 1306.0\n 0.0828\n A'\n \n \n 1320.0\n 0.576\n A'\n \n \n 1326.0\n 1.391\n A'\n \n \n 1352.0\n 0.6979\n A'\n \n \n 1358.0\n 1.27\n A'\n \n \n 1361.0\n 0.1181\n A'\n \n \n 1367.0\n 3.506\n A'\n \n \n 1372.0\n 0.2309\n A'\n \n \n 1390.0\n 1.634\n A'\n \n \n 1401.0\n 0.5465\n A'\n \n \n 1419.0\n 3.397\n A'\n \n \n 1426.0\n 4.756\n A'\n \n \n 1435.0\n 0.2548\n A'\n \n \n 1448.0\n 6.094\n A'\n \n \n 1458.0\n 0.2255\n A'\n \n \n 1473.0\n 3.805\n A'\n \n \n 1478.0\n 13.49\n A'\n \n \n 1500.0\n 0.6395\n A'\n \n \n 1515.0\n 3.786\n A'\n \n \n 1520.0\n 5.021\n A'\n \n \n 1525.0\n 2.758\n A'\n \n \n 1529.0\n 1.668\n A'\n \n \n 1533.0\n 3.855\n A'\n \n \n 1542.0\n 12.7\n A'\n \n \n 1566.0\n 2.841\n A'\n \n \n 1593.0\n 2.189\n A'\n \n \n 3047.0\n 2.842\n A'\n \n \n 3049.0\n 6.188\n A'\n \n \n 3049.0\n 0.5098\n A'\n \n \n 3050.0\n 6.472\n A'\n \n \n 3052.0\n 2.93\n A'\n \n \n 3052.0\n 0.2131\n A'\n \n \n 3053.0\n 10.59\n A'\n \n \n 3055.0\n 24.64\n A'\n \n \n 3061.0\n 10.51\n A'\n \n \n 3062.0\n 26.44\n A'\n \n \n 3066.0\n 4.504\n A'\n \n \n 3068.0\n 36.56\n A'\n \n \n 3078.0\n 57.71\n A'\n \n \n 3079.0\n 59.4\n A'\n \n \n 3083.0\n 33.8\n A'\n \n \n 3083.0\n 52.92\n A'\n \n \n \n \n\n"},{"idBenzenoid":7,"inchi":"1S/C34H18/c1-2-9-21-19(7-1)15-17-27-28-18-16-20-8-5-12-25-26-14-6-13-23-22-10-3-4-11-24(22)33(30(21)27)34(31(23)26)32(28)29(20)25/h1-18H","smiles":"c1ccc2c(c1)ccc1c3ccc4cccc5c6cccc7c8ccccc8c(c21)c(c76)c3c45","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch2][=C][Ring2][Ring1][O][Ring2][Ring1][=Branch1][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][#C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]","label":"1-9-11-19-20-28-29-30-39","nbHexagons":9,"nbCarbons":34,"nbHydrogens":18,"irregularity":0.7778,"graphFile":"p DIMACS 34 42 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C -2.984637 2.900176 -1.615529 \nC -2.460445 1.673037 -1.240412 \nC -2.273403 4.081354 -1.336870 \nC -1.217155 1.570595 -0.564191 \nC -3.407296 0.111364 1.103428 \nC -4.717157 0.044063 1.548595 \nC -2.806413 -0.964849 0.393200 \nC -5.499647 -1.107165 1.308536 \nC -1.026425 4.004073 -0.735190 \nC -0.461078 2.760707 -0.361016 \nC 0.914029 2.664484 0.126138 \nC -0.638534 0.270297 -0.205804 \nC 1.648947 3.795091 0.526503 \nC 2.995350 3.686267 0.860832 \nC 1.553671 1.388312 0.112574 \nC 3.645768 2.455686 0.767848 \nC -3.575533 -2.163593 0.246521 \nC -1.418003 -0.941585 -0.068921 \nC -4.927651 -2.196132 0.677352 \nC -2.939427 -3.340307 -0.259483 \nC 0.767153 0.189695 -0.094905 \nC -0.779527 -2.188773 -0.322864 \nC 2.954575 1.295930 0.381308 \nC 1.424450 -1.087719 -0.151979 \nC 3.634096 0.001007 0.238640 \nC -1.591002 -3.364944 -0.470622 \nC 0.661683 -2.260328 -0.389062 \nC 2.855046 -1.164369 -0.043444 \nC 1.354894 -3.498908 -0.589140 \nC 5.026022 -0.130956 0.339216 \nC 3.510934 -2.425331 -0.216656 \nC 5.660995 -1.370364 0.173312 \nC 2.717378 -3.578010 -0.508546 \nC 4.915942 -2.506896 -0.103546 \nH -3.934163 2.944569 -2.138971 \nH -3.003975 0.770149 -1.483175 \nH -2.824294 0.996145 1.319014 \nH -2.678559 5.045652 -1.626220 \nH -5.140316 0.879949 2.096425 \nH -6.530374 -1.145382 1.645917 \nH -0.455799 4.914496 -0.597018 \nH 1.165599 4.762185 0.591770 \nH 3.545516 4.563613 1.185205 \nH 4.697658 2.404248 1.019413 \nH -5.496269 -3.110103 0.530408 \nH -3.535941 -4.236691 -0.401350 \nH -1.127453 -4.297560 -0.764149 \nH 0.794971 -4.401755 -0.794290 \nH 5.642483 0.738359 0.531310 \nH 6.741352 -1.432054 0.255209 \nH 3.220240 -4.529293 -0.655453 \nH 5.401724 -3.468433 -0.239869 \n","weight":426.50808,"diameter":4,"frequencies":"37.0 41.0 69.0 75.0 93.0 113.0 129.0 172.0 182.0 185.0 213.0 233.0 249.0 265.0 288.0 311.0 320.0 325.0 356.0 362.0 368.0 416.0 423.0 446.0 456.0 478.0 487.0 492.0 499.0 520.0 527.0 538.0 547.0 551.0 554.0 567.0 581.0 609.0 625.0 635.0 647.0 652.0 660.0 669.0 672.0 700.0 716.0 732.0 749.0 752.0 754.0 758.0 763.0 779.0 786.0 789.0 806.0 809.0 816.0 825.0 854.0 866.0 870.0 882.0 889.0 897.0 907.0 926.0 941.0 948.0 952.0 954.0 961.0 964.0 970.0 983.0 985.0 1030.0 1034.0 1043.0 1060.0 1062.0 1082.0 1101.0 1107.0 1130.0 1151.0 1154.0 1163.0 1172.0 1177.0 1191.0 1194.0 1202.0 1205.0 1220.0 1234.0 1245.0 1257.0 1269.0 1272.0 1289.0 1306.0 1318.0 1327.0 1331.0 1336.0 1343.0 1352.0 1358.0 1372.0 1403.0 1414.0 1415.0 1428.0 1435.0 1444.0 1453.0 1465.0 1487.0 1493.0 1500.0 1514.0 1541.0 1548.0 1559.0 1573.0 1577.0 1583.0 1585.0 1589.0 1601.0 3049.0 3053.0 3055.0 3057.0 3058.0 3061.0 3063.0 3071.0 3073.0 3080.0 3084.0 3089.0 3092.0 3097.0 3102.0 3111.0 3111.0 3113.0","intensities":"0.0536 0.0492 0.0379 0.8254 0.1788 0.6292 0.2425 0.881 1.228 0.2583 0.061 0.3505 1.802 0.4002 0.5236 0.4119 0.119 0.3423 0.3122 1.095 0.0566 1.801 1.501 1.615 1.52 2.162 1.356 3.75 0.1411 3.58 0.217 4.5 0.0202 2.491 1.991 1.128 0.599 3.071 3.747 3.595 0.8572 6.243 1.836 7.734 0.3483 2.588 1.231 0.9954 5.009 11.82 36.1 21.29 55.53 3.331 3.284 1.602 61.64 11.45 17.93 37.91 3.373 1.139 3.26 3.423 0.7908 0.8457 2.083 0.0298 1.244 0.8839 0.9535 1.131 1.464 0.2597 1.991 0.164 0.6324 5.297 1.288 4.919 1.657 0.6695 1.413 1.289 2.914 0.7005 0.8253 0.1672 0.9838 0.6707 1.357 0.275 1.656 0.6875 2.013 0.7035 9.721 4.719 1.993 3.16 0.2447 1.754 2.095 0.4267 0.427 3.948 5.55 0.7506 1.605 2.424 11.77 2.484 16.63 7.12 7.325 1.034 2.245 2.279 10.62 0.6637 5.808 1.388 1.533 0.0761 2.992 4.772 8.358 6.085 3.825 0.8221 0.1473 0.1409 2.201 2.436 2.865 19.56 0.617 20.17 20.63 58.23 10.93 52.97 7.226 2.458 0.7477 36.29 55.02 10.03 42.68 5.483","zeroPointEnergy":0.412275,"finalEnergy":-1306.265551,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H18/c1-2-9-21-19(7-1)15-17-27-28-18-16-20-8-5-12-25-26-14-6-13-23-22-10-3-4-11-24(22)33(30(21)27)34(31(23)26)32(28)29(20)25/h1-18H\n \n 426.50808\n -1306.265551\n 0.412275\n C34H18\n 0\n C1\n B3LYP\n 0\n 4\n 6\n 8\n 0\n \n \n 1\n -2.984637\n 2.900176\n -1.615529\n 6\n \n \n 2\n -2.460445\n 1.673037\n -1.240412\n 6\n \n \n 3\n -2.273403\n 4.081354\n -1.336870\n 6\n \n \n 4\n -1.217155\n 1.570595\n -0.564191\n 6\n \n \n 5\n -3.407296\n 0.111364\n 1.103428\n 6\n \n \n 6\n -4.717157\n 0.044063\n 1.548595\n 6\n \n \n 7\n -2.806413\n -0.964849\n 0.393200\n 6\n \n \n 8\n -5.499647\n -1.107165\n 1.308536\n 6\n \n \n 9\n -1.026425\n 4.004073\n -0.735190\n 6\n \n \n 10\n -0.461078\n 2.760707\n -0.361016\n 6\n \n \n 11\n 0.914029\n 2.664484\n 0.126138\n 6\n \n \n 12\n -0.638534\n 0.270297\n -0.205804\n 6\n \n \n 13\n 1.648947\n 3.795091\n 0.526503\n 6\n \n \n 14\n 2.995350\n 3.686267\n 0.860832\n 6\n \n \n 15\n 1.553671\n 1.388312\n 0.112574\n 6\n \n \n 16\n 3.645768\n 2.455686\n 0.767848\n 6\n \n \n 17\n -3.575533\n -2.163593\n 0.246521\n 6\n \n \n 18\n -1.418003\n -0.941585\n -0.068921\n 6\n \n \n 19\n -4.927651\n -2.196132\n 0.677352\n 6\n \n \n 20\n -2.939427\n -3.340307\n -0.259483\n 6\n \n \n 21\n 0.767153\n 0.189695\n -0.094905\n 6\n \n \n 22\n -0.779527\n -2.188773\n -0.322864\n 6\n \n \n 23\n 2.954575\n 1.295930\n 0.381308\n 6\n \n \n 24\n 1.424450\n -1.087719\n -0.151979\n 6\n \n \n 25\n 3.634096\n 0.001007\n 0.238640\n 6\n \n \n 26\n -1.591002\n -3.364944\n -0.470622\n 6\n \n \n 27\n 0.661683\n -2.260328\n -0.389062\n 6\n \n \n 28\n 2.855046\n -1.164369\n -0.043444\n 6\n \n \n 29\n 1.354894\n -3.498908\n -0.589140\n 6\n \n \n 30\n 5.026022\n -0.130956\n 0.339216\n 6\n \n \n 31\n 3.510934\n -2.425331\n -0.216656\n 6\n \n \n 32\n 5.660995\n -1.370364\n 0.173312\n 6\n \n \n 33\n 2.717378\n -3.578010\n -0.508546\n 6\n \n \n 34\n 4.915942\n -2.506896\n -0.103546\n 6\n \n \n 35\n -3.934163\n 2.944569\n -2.138971\n 1\n \n \n 36\n -3.003975\n 0.770149\n -1.483175\n 1\n \n \n 37\n -2.824294\n 0.996145\n 1.319014\n 1\n \n \n 38\n -2.678559\n 5.045652\n -1.626220\n 1\n \n \n 39\n -5.140316\n 0.879949\n 2.096425\n 1\n \n \n 40\n -6.530374\n -1.145382\n 1.645917\n 1\n \n \n 41\n -0.455799\n 4.914496\n -0.597018\n 1\n \n \n 42\n 1.165599\n 4.762185\n 0.591770\n 1\n \n \n 43\n 3.545516\n 4.563613\n 1.185205\n 1\n \n \n 44\n 4.697658\n 2.404248\n 1.019413\n 1\n \n \n 45\n -5.496269\n -3.110103\n 0.530408\n 1\n \n \n 46\n -3.535941\n -4.236691\n -0.401350\n 1\n \n \n 47\n -1.127453\n -4.297560\n -0.764149\n 1\n \n \n 48\n 0.794971\n -4.401755\n -0.794290\n 1\n \n \n 49\n 5.642483\n 0.738359\n 0.531310\n 1\n \n \n 50\n 6.741352\n -1.432054\n 0.255209\n 1\n \n \n 51\n 3.220240\n -4.529293\n -0.655453\n 1\n \n \n 52\n 5.401724\n -3.468433\n -0.239869\n 1\n \n \n \n \n 37.0\n 0.0536\n A\n \n \n 41.0\n 0.0492\n A\n \n \n 69.0\n 0.0379\n A\n \n \n 75.0\n 0.8254\n A\n \n \n 93.0\n 0.1788\n A\n \n \n 113.0\n 0.6292\n A\n \n \n 129.0\n 0.2425\n A\n \n \n 172.0\n 0.881\n A\n \n \n 182.0\n 1.228\n A\n \n \n 185.0\n 0.2583\n A\n \n \n 213.0\n 0.061\n A\n \n \n 233.0\n 0.3505\n A\n \n \n 249.0\n 1.802\n A\n \n \n 265.0\n 0.4002\n A\n \n \n 288.0\n 0.5236\n A\n \n \n 311.0\n 0.4119\n A\n \n \n 320.0\n 0.119\n A\n \n \n 325.0\n 0.3423\n A\n \n \n 356.0\n 0.3122\n A\n \n \n 362.0\n 1.095\n A\n \n \n 368.0\n 0.0566\n A\n \n \n 416.0\n 1.801\n A\n \n \n 423.0\n 1.501\n A\n \n \n 446.0\n 1.615\n A\n \n \n 456.0\n 1.52\n A\n \n \n 478.0\n 2.162\n A\n \n \n 487.0\n 1.356\n A\n \n \n 492.0\n 3.75\n A\n \n \n 499.0\n 0.1411\n A\n \n \n 520.0\n 3.58\n A\n \n \n 527.0\n 0.217\n A\n \n \n 538.0\n 4.5\n A\n \n \n 547.0\n 0.0202\n A\n \n \n 551.0\n 2.491\n A\n \n \n 554.0\n 1.991\n A\n \n \n 567.0\n 1.128\n A\n \n \n 581.0\n 0.599\n A\n \n \n 609.0\n 3.071\n A\n \n \n 625.0\n 3.747\n A\n \n \n 635.0\n 3.595\n A\n \n \n 647.0\n 0.8572\n A\n \n \n 652.0\n 6.243\n A\n \n \n 660.0\n 1.836\n A\n \n \n 669.0\n 7.734\n A\n \n \n 672.0\n 0.3483\n A\n \n \n 700.0\n 2.588\n A\n \n \n 716.0\n 1.231\n A\n \n \n 732.0\n 0.9954\n A\n \n \n 749.0\n 5.009\n A\n \n \n 752.0\n 11.82\n A\n \n \n 754.0\n 36.1\n A\n \n \n 758.0\n 21.29\n A\n \n \n 763.0\n 55.53\n A\n \n \n 779.0\n 3.331\n A\n \n \n 786.0\n 3.284\n A\n \n \n 789.0\n 1.602\n A\n \n \n 806.0\n 61.64\n A\n \n \n 809.0\n 11.45\n A\n \n \n 816.0\n 17.93\n A\n \n \n 825.0\n 37.91\n A\n \n \n 854.0\n 3.373\n A\n \n \n 866.0\n 1.139\n A\n \n \n 870.0\n 3.26\n A\n \n \n 882.0\n 3.423\n A\n \n \n 889.0\n 0.7908\n A\n \n \n 897.0\n 0.8457\n A\n \n \n 907.0\n 2.083\n A\n \n \n 926.0\n 0.0298\n A\n \n \n 941.0\n 1.244\n A\n \n \n 948.0\n 0.8839\n A\n \n \n 952.0\n 0.9535\n A\n \n \n 954.0\n 1.131\n A\n \n \n 961.0\n 1.464\n A\n \n \n 964.0\n 0.2597\n A\n \n \n 970.0\n 1.991\n A\n \n \n 983.0\n 0.164\n A\n \n \n 985.0\n 0.6324\n A\n \n \n 1030.0\n 5.297\n A\n \n \n 1034.0\n 1.288\n A\n \n \n 1043.0\n 4.919\n A\n \n \n 1062.0\n 0.6695\n A\n \n \n 1060.0\n 1.657\n A\n \n \n 1082.0\n 1.413\n A\n \n \n 1101.0\n 1.289\n A\n \n \n 1107.0\n 2.914\n A\n \n \n 1130.0\n 0.7005\n A\n \n \n 1151.0\n 0.8253\n A\n \n \n 1154.0\n 0.1672\n A\n \n \n 1163.0\n 0.9838\n A\n \n \n 1172.0\n 0.6707\n A\n \n \n 1177.0\n 1.357\n A\n \n \n 1191.0\n 0.275\n A\n \n \n 1194.0\n 1.656\n A\n \n \n 1202.0\n 0.6875\n A\n \n \n 1205.0\n 2.013\n A\n \n \n 1220.0\n 0.7035\n A\n \n \n 1234.0\n 9.721\n A\n \n \n 1245.0\n 4.719\n A\n \n \n 1257.0\n 1.993\n A\n \n \n 1269.0\n 3.16\n A\n \n \n 1272.0\n 0.2447\n A\n \n \n 1289.0\n 1.754\n A\n \n \n 1306.0\n 2.095\n A\n \n \n 1318.0\n 0.4267\n A\n \n \n 1327.0\n 0.427\n A\n \n \n 1331.0\n 3.948\n A\n \n \n 1336.0\n 5.55\n A\n \n \n 1343.0\n 0.7506\n A\n \n \n 1352.0\n 1.605\n A\n \n \n 1358.0\n 2.424\n A\n \n \n 1372.0\n 11.77\n A\n \n \n 1403.0\n 2.484\n A\n \n \n 1414.0\n 16.63\n A\n \n \n 1415.0\n 7.12\n A\n \n \n 1428.0\n 7.325\n A\n \n \n 1435.0\n 1.034\n A\n \n \n 1444.0\n 2.245\n A\n \n \n 1453.0\n 2.279\n A\n \n \n 1465.0\n 10.62\n A\n \n \n 1487.0\n 0.6637\n A\n \n \n 1493.0\n 5.808\n A\n \n \n 1500.0\n 1.388\n A\n \n \n 1514.0\n 1.533\n A\n \n \n 1541.0\n 0.0761\n A\n \n \n 1548.0\n 2.992\n A\n \n \n 1559.0\n 4.772\n A\n \n \n 1573.0\n 8.358\n A\n \n \n 1577.0\n 6.085\n A\n \n \n 1583.0\n 3.825\n A\n \n \n 1585.0\n 0.8221\n A\n \n \n 1589.0\n 0.1473\n A\n \n \n 1601.0\n 0.1409\n A\n \n \n 3049.0\n 2.201\n A\n \n \n 3053.0\n 2.436\n A\n \n \n 3055.0\n 2.865\n A\n \n \n 3057.0\n 19.56\n A\n \n \n 3058.0\n 0.617\n A\n \n \n 3061.0\n 20.17\n A\n \n \n 3063.0\n 20.63\n A\n \n \n 3071.0\n 58.23\n A\n \n \n 3073.0\n 10.93\n A\n \n \n 3080.0\n 52.97\n A\n \n \n 3084.0\n 7.226\n A\n \n \n 3089.0\n 2.458\n A\n \n \n 3092.0\n 0.7477\n A\n \n \n 3097.0\n 36.29\n A\n \n \n 3102.0\n 55.02\n A\n \n \n 3111.0\n 10.03\n A\n \n \n 3111.0\n 42.68\n A\n \n \n 3113.0\n 5.483\n A\n \n \n \n \n\n"},{"idBenzenoid":8,"inchi":"1S/C36H20/c1-2-7-24-19-32-30-17-16-27-29-15-14-22-9-5-8-21-12-13-25(35(29)34(21)22)20-33(27)36(30)28-11-4-3-10-26(28)31(32)18-23(24)6-1/h1-20H","smiles":"c1ccc2cc3c(cc2c1)c1ccccc1c1c3ccc2c1cc1ccc3cccc4ccc2c1c34","selfies":"[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]","label":"3-4-11-12-13-18-19-20-30","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.55,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne 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1_6\ne 4_4 3_5\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -8_8 -8_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -2.295050 -4.992809 0.000000 \nC -1.593371 -3.795969 0.000000 \nC -1.593371 -6.208419 0.000000 \nC -0.178421 -3.759029 0.000000 \nC -0.205891 -6.199719 0.000000 \nC 0.534289 -4.993279 0.000000 \nC 2.004960 -4.995179 0.000000 \nC 0.560350 -2.488939 0.000000 \nC 2.742080 -6.203519 0.000000 \nC 4.129539 -6.215699 0.000000 \nC 2.720830 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This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H26/c1-2-10-24-18-26-20-34-33(19-25(26)17-23(24)9-1)31-15-7-8-16-32(31)37-21-35-29-13-5-3-11-27(29)28-12-4-6-14-30(28)36(35)22-38(34)37/h1-2,4,6-10,12,14-22H,3,5,11,13H2\n \n 478.5828\n -1461.062625\n 0.480599\n C38H22\n 0\n Cs\n B3LYP\n 6\n 0\n 0\n 16\n 0\n \n \n 1\n -2.295050\n -4.992809\n 0.000000\n 6\n \n \n 2\n -1.593371\n -3.795969\n 0.000000\n 6\n \n \n 3\n -1.593371\n -6.208419\n 0.000000\n 6\n \n \n 4\n -0.178421\n -3.759029\n 0.000000\n 6\n \n \n 5\n -0.205891\n -6.199719\n 0.000000\n 6\n \n \n 6\n 0.534289\n -4.993279\n 0.000000\n 6\n \n \n 7\n 2.004960\n -4.995179\n 0.000000\n 6\n \n \n 8\n 0.560350\n -2.488939\n 0.000000\n 6\n \n \n 9\n 2.742080\n -6.203519\n 0.000000\n 6\n \n \n 10\n 4.129539\n -6.215699\n 0.000000\n 6\n \n \n 11\n 2.720830\n -3.762689\n 0.000000\n 6\n \n \n 12\n 4.834339\n -5.001859\n 0.000000\n 6\n \n \n 13\n 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1388.0\n 2.255\n A'\n \n \n 1419.0\n 36.16\n A'\n \n \n 1422.0\n 29.53\n A'\n \n \n 1430.0\n 12.44\n A'\n \n \n 1437.0\n 0.1588\n A'\n \n \n 1441.0\n 8.464\n A'\n \n \n 1447.0\n 0.5628\n A'\n \n \n 1453.0\n 2.244\n A'\n \n \n 1474.0\n 4.784\n A'\n \n \n 1484.0\n 34.3\n A'\n \n \n 1491.0\n 32.85\n A'\n \n \n 1514.0\n 7.201\n A'\n \n \n 1519.0\n 6.492\n A'\n \n \n 1531.0\n 0.2318\n A'\n \n \n 1549.0\n 0.4103\n A'\n \n \n 1550.0\n 0.1639\n A'\n \n \n 1558.0\n 0.1438\n A'\n \n \n 1565.0\n 0.5966\n A'\n \n \n 1581.0\n 0.925\n A'\n \n \n 1584.0\n 2.378\n A'\n \n \n 1586.0\n 0.3687\n A'\n \n \n 1592.0\n 0.1275\n A'\n \n \n 1602.0\n 0.0089\n A'\n \n \n 1609.0\n 3.522\n A'\n \n \n 3045.0\n 12.66\n A'\n \n \n 3047.0\n 1.586\n A'\n \n \n 3049.0\n 9.887\n A'\n \n \n 3053.0\n 1.861\n A'\n \n \n 3057.0\n 0.5842\n A'\n \n \n 3058.0\n 0.0339\n A'\n \n \n 3058.0\n 1.266\n A'\n \n \n 3069.0\n 34.21\n A'\n \n \n 3071.0\n 44.04\n A'\n \n \n 3072.0\n 24.58\n A'\n \n \n 3074.0\n 30.98\n A'\n \n \n 3078.0\n 14.35\n A'\n \n \n 3081.0\n 9.666\n A'\n \n \n 3083.0\n 66.28\n A'\n \n \n 3089.0\n 5.648\n A'\n \n \n 3093.0\n 12.97\n A'\n \n \n 3094.0\n 34.13\n A'\n \n \n 3096.0\n 14.33\n A'\n \n \n 3104.0\n 26.26\n A'\n \n \n 3109.0\n 51.53\n A'\n \n \n 3132.0\n 22.21\n A'\n \n \n 3137.0\n 14.82\n A'\n \n \n \n \n\n"},{"idBenzenoid":10,"inchi":"1S/C36H20/c1-2-7-23-17-27-20-32-24(18-26(27)16-22(23)6-1)14-15-30-33(32)19-25-10-5-12-29-28-11-3-8-21-9-4-13-31(34(21)28)36(30)35(25)29/h1-20H","smiles":"c1ccc2cc3cc4c(ccc5c4cc4cccc6c7cccc8cccc(c87)c5c46)cc3cc2c1","selfies":"[C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=C][Ring1][P][Ring1][=N][=C][C][Ring2][Ring1][N][=C][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2]","label":"3-12-13-14-18-19-20-21-23","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.65,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -8_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -8_12\ne -5_10 -6_11\ne -5_10 -4_11\ne -6_11 -6_12\ne -4_11 -4_12\ne -8_12 -7_13\ne -6_12 -7_13\ne -6_12 -5_13\ne -4_12 -5_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -7_10 -6_11 -6_12 -7_13 -8_12 -8_11 \nh -5_10 -4_11 -4_12 -5_13 -6_12 -6_11 \n","geometry":"C 5.867832 4.778283 0.000000 \nC 5.296132 3.463163 0.000000 \nC 7.229162 4.957773 0.000000 \nC 3.911482 3.249353 0.000000 \nC 6.189332 2.318263 0.000000 \nC 3.360512 1.954213 0.000000 \nC 8.109052 3.830063 0.000000 \nC 7.604252 2.553223 0.000000 \nC 5.644452 1.028033 0.000000 \nC 1.954652 1.734783 0.000000 \nC 4.253372 0.812763 0.000000 \nC 1.393792 0.464533 0.000000 \nC 3.672962 -0.479847 0.000000 \nC -0.921008 1.306503 -0.000000 \nC -2.315108 1.169893 -0.000000 \nC -0.069838 0.220933 -0.000000 \nC -3.108408 2.350103 -0.000000 \nC -2.908488 -0.140797 -0.000000 \nC -4.479378 2.265923 -0.000000 \nC 2.296992 -0.663227 0.000000 \nC -0.633668 -1.124367 -0.000000 \nC 1.711712 -1.970567 0.000000 \nC -4.349738 -0.189747 -0.000000 \nC -2.068398 -1.321157 -0.000000 \nC -5.084268 0.997423 -0.000000 \nC -5.036528 -1.485617 -0.000000 \nC 0.367832 -2.178957 0.000000 \nC -2.792928 -2.646727 -0.000000 \nC -6.431798 -1.574707 -0.000000 \nC -4.248588 -2.678747 -0.000000 \nC -7.102968 -2.807587 -0.000000 \nC -2.176508 -3.905687 -0.000000 \nC -4.953738 -3.939897 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database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-2-7-23-17-27-20-32-24(18-26(27)16-22(23)6-1)14-15-30-33(32)19-25-10-5-12-29-28-11-3-8-21-9-4-13-31(34(21)28)36(30)35(25)29/h1-20H\n \n 452.54544\n -1383.646247\n 0.446294\n C36H20\n 0\n Cs\n B3LYP\n 5\n 2\n 9\n 4\n 0\n \n \n 1\n 5.867832\n 4.778283\n 0.000000\n 6\n \n \n 2\n 5.296132\n 3.463163\n 0.000000\n 6\n \n \n 3\n 7.229162\n 4.957773\n 0.000000\n 6\n \n \n 4\n 3.911482\n 3.249353\n 0.000000\n 6\n \n \n 5\n 6.189332\n 2.318263\n 0.000000\n 6\n \n \n 6\n 3.360512\n 1.954213\n 0.000000\n 6\n \n \n 7\n 8.109052\n 3.830063\n 0.000000\n 6\n \n \n 8\n 7.604252\n 2.553223\n 0.000000\n 6\n \n \n 9\n 5.644452\n 1.028033\n 0.000000\n 6\n \n \n 10\n 1.954652\n 1.734783\n 0.000000\n 6\n \n \n 11\n 4.253372\n 0.812763\n 0.000000\n 6\n \n \n 12\n 1.393792\n 0.464533\n 0.000000\n 6\n \n \n 13\n 3.672962\n -0.479847\n 0.000000\n 6\n \n \n 14\n -0.921008\n 1.306503\n -0.000000\n 6\n \n \n 15\n -2.315108\n 1.169893\n -0.000000\n 6\n \n \n 16\n -0.069838\n 0.220933\n -0.000000\n 6\n \n \n 17\n -3.108408\n 2.350103\n -0.000000\n 6\n \n \n 18\n -2.908488\n -0.140797\n -0.000000\n 6\n \n \n 19\n -4.479378\n 2.265923\n -0.000000\n 6\n \n \n 20\n 2.296992\n -0.663227\n 0.000000\n 6\n \n \n 21\n -0.633668\n -1.124367\n -0.000000\n 6\n \n \n 22\n 1.711712\n -1.970567\n 0.000000\n 6\n \n \n 23\n -4.349738\n -0.189747\n -0.000000\n 6\n \n \n 24\n -2.068398\n -1.321157\n -0.000000\n 6\n \n \n 25\n -5.084268\n 0.997423\n -0.000000\n 6\n \n \n 26\n -5.036528\n -1.485617\n -0.000000\n 6\n \n \n 27\n 0.367832\n -2.178957\n 0.000000\n 6\n \n \n 28\n -2.792928\n -2.646727\n -0.000000\n 6\n \n \n 29\n -6.431798\n -1.574707\n -0.000000\n 6\n \n \n 30\n -4.248588\n -2.678747\n -0.000000\n 6\n \n \n 31\n -7.102968\n -2.807587\n -0.000000\n 6\n \n \n 32\n -2.176508\n -3.905687\n -0.000000\n 6\n \n \n 33\n -4.953738\n -3.939897\n -0.000000\n 6\n \n \n 34\n -2.867588\n -5.133607\n -0.000000\n 6\n \n \n 35\n -6.373048\n -3.975397\n -0.000000\n 6\n \n \n 36\n -4.237918\n -5.163307\n -0.000000\n 6\n \n \n 37\n 5.197482\n 5.633203\n 0.000000\n 1\n \n \n 38\n 7.648612\n 5.958733\n 0.000000\n 1\n \n \n 39\n 3.243732\n 4.107363\n 0.000000\n 1\n \n \n 40\n 9.181972\n 3.993653\n 0.000000\n 1\n \n \n 41\n 8.270542\n 1.695173\n 0.000000\n 1\n \n \n 42\n 6.311462\n 0.169643\n 0.000000\n 1\n \n \n 43\n 1.332712\n 2.621793\n 0.000000\n 1\n \n \n 44\n 4.324032\n -1.350287\n 0.000000\n 1\n \n \n 45\n -0.530428\n 2.315633\n -0.000000\n 1\n \n \n 46\n -2.603398\n 3.311143\n -0.000000\n 1\n \n \n 47\n -5.095898\n 3.158543\n -0.000000\n 1\n \n \n 48\n 2.378942\n -2.828197\n 0.000000\n 1\n \n \n 49\n -6.164988\n 0.961913\n -0.000000\n 1\n \n \n 50\n 0.085032\n -3.207207\n 0.000000\n 1\n \n \n 51\n -7.035558\n -0.677367\n -0.000000\n 1\n \n \n 52\n -8.187768\n -2.829747\n -0.000000\n 1\n \n \n 53\n -1.115788\n -4.013977\n 0.000000\n 1\n \n \n 54\n -2.291028\n -6.053117\n -0.000000\n 1\n \n \n 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A\n \n \n 532.0\n 2.694\n A\n \n \n 535.0\n 2.277\n A\n \n \n 552.0\n 4.232\n A\n \n \n 557.0\n 0.7473\n A\n \n \n 574.0\n 0.3183\n A\n \n \n 585.0\n 0.8492\n A\n \n \n 595.0\n 1.626\n A\n \n \n 619.0\n 3.721\n A\n \n \n 631.0\n 1.134\n A\n \n \n 635.0\n 1.826\n A\n \n \n 640.0\n 1.008\n A\n \n \n 647.0\n 1.603\n A\n \n \n 659.0\n 1.919\n A\n \n \n 668.0\n 6.193\n A\n \n \n 721.0\n 10.03\n A\n \n \n 725.0\n 10.28\n A\n \n \n 741.0\n 42.16\n A\n \n \n 744.0\n 1.148\n A\n \n \n 747.0\n 0.9125\n A\n \n \n 757.0\n 0.8082\n A\n \n \n 758.0\n 1.054\n A\n \n \n 761.0\n 29.06\n A\n \n \n 763.0\n 9.673\n A\n \n \n 777.0\n 6.651\n A\n \n \n 787.0\n 3.253\n A\n \n \n 791.0\n 47.56\n A\n \n \n 794.0\n 11.1\n A\n \n \n 813.0\n 1.76\n A\n \n \n 818.0\n 0.5862\n A\n \n \n 830.0\n 47.19\n A\n \n \n 839.0\n 1.378\n A\n \n \n 841.0\n 7.955\n A\n \n \n 854.0\n 1.182\n A\n \n \n 865.0\n 1.423\n A\n \n \n 871.0\n 16.9\n A\n \n \n 881.0\n 0.2566\n A\n \n \n 894.0\n 2.097\n A\n \n \n 901.0\n 2.366\n A\n \n \n 907.0\n 82.59\n A\n \n \n 914.0\n 1.633\n A\n \n \n 914.0\n 1.01\n A\n \n \n 916.0\n 3.65\n A\n \n \n 925.0\n 9.297\n A\n \n \n 954.0\n 7.945\n A\n \n \n 962.0\n 1.842\n A\n \n \n 965.0\n 0.5887\n A\n \n \n 968.0\n 1.699\n A\n \n \n 974.0\n 2.404\n A\n \n \n 985.0\n 0.0011\n A\n \n \n 985.0\n 0.8186\n A\n \n \n 1001.0\n 2.351\n A\n \n \n 1002.0\n 2.781\n A\n \n \n 1045.0\n 2.027\n A\n \n \n 1069.0\n 1.631\n A\n \n \n 1079.0\n 1.231\n A\n \n \n 1089.0\n 3.056\n A\n \n \n 1115.0\n 2.013\n A\n \n \n 1132.0\n 4.222\n A\n \n \n 1145.0\n 1.615\n A\n \n \n 1152.0\n 4.451\n A\n \n \n 1164.0\n 0.6561\n A\n \n \n 1169.0\n 0.6256\n A\n \n \n 1183.0\n 2.309\n A\n \n \n 1185.0\n 1.976\n A\n \n \n 1187.0\n 0.1604\n A\n \n \n 1196.0\n 0.0464\n A\n \n \n 1203.0\n 2.07\n A\n \n \n 1212.0\n 3.015\n A\n \n \n 1214.0\n 0.7108\n A\n \n \n 1236.0\n 9.184\n A\n \n \n 1247.0\n 1.746\n A\n \n \n 1250.0\n 1.555\n A\n \n \n 1269.0\n 6.867\n A\n \n \n 1276.0\n 0.5478\n A\n \n \n 1281.0\n 3.361\n A\n \n \n 1288.0\n 1.205\n A\n \n \n 1320.0\n 6.849\n A\n \n \n 1324.0\n 3.858\n A\n \n \n 1327.0\n 1.935\n A\n \n \n 1337.0\n 5.738\n A\n \n \n 1344.0\n 5.577\n A\n \n \n 1348.0\n 2.302\n A\n \n \n 1350.0\n 4.085\n A\n \n \n 1363.0\n 5.345\n A\n \n \n 1378.0\n 13.16\n A\n \n \n 1382.0\n 0.6925\n A\n \n \n 1388.0\n 4.82\n A\n \n \n 1402.0\n 4.767\n A\n \n \n 1419.0\n 0.202\n A\n \n \n 1427.0\n 10.61\n A\n \n \n 1431.0\n 6.547\n A\n \n \n 1445.0\n 0.6597\n A\n \n \n 1452.0\n 3.067\n A\n \n \n 1456.0\n 0.2828\n A\n \n \n 1474.0\n 14.44\n A\n \n \n 1492.0\n 1.548\n A\n \n \n 1511.0\n 4.276\n A\n \n \n 1523.0\n 8.314\n A\n \n \n 1529.0\n 0.5129\n A\n \n \n 1549.0\n 12.26\n A\n \n \n 1556.0\n 4.585\n A\n \n \n 1566.0\n 0.3407\n A\n \n \n 1568.0\n 15.15\n A\n \n \n 1579.0\n 6.853\n A\n \n \n 1586.0\n 1.519\n A\n \n \n 1593.0\n 0.7569\n A\n \n \n 1599.0\n 0.3692\n A\n \n \n 1610.0\n 5.036\n A\n \n \n 3045.0\n 5.263\n A\n \n \n 3046.0\n 5.718\n A\n \n \n 3048.0\n 0.6868\n A\n \n \n 3049.0\n 18.88\n A\n \n \n 3053.0\n 5.277\n A\n \n \n 3053.0\n 0.9304\n A\n \n \n 3054.0\n 1.054\n A\n \n \n 3055.0\n 20.16\n A\n \n \n 3055.0\n 1.662\n A\n \n \n 3066.0\n 5.565\n A\n \n \n 3068.0\n 38.08\n A\n \n \n 3069.0\n 44.57\n A\n \n \n 3072.0\n 26.56\n A\n \n \n 3074.0\n 54.05\n A\n \n \n 3082.0\n 7.798\n A\n \n \n 3083.0\n 78.06\n A\n \n \n 3085.0\n 15.05\n A\n \n \n 3095.0\n 51.95\n A\n \n \n 3099.0\n 4.673\n A\n \n \n 3109.0\n 9.694\n A\n \n \n \n \n\n"},{"idBenzenoid":11,"inchi":"1S/C38H22/c1-3-9-28-23(7-1)13-14-25-15-16-26-21-27-18-19-32-30-11-5-6-12-31(30)37-29-10-4-2-8-24(29)17-20-33(37)38(32)35(27)22-34(26)36(25)28/h1-22H","smiles":"c1ccc2c(c1)ccc1ccc3cc4ccc5c6ccccc6c6c7ccccc7ccc6c5c4cc3c12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"2-9-11-18-21-22-28-29-30","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C 5.174079 -1.372183 -0.891762 \nC 4.139211 -0.768668 -0.145982 \nC 5.046909 -2.695794 -1.265818 \nC 2.979547 -1.467272 0.146150 \nC 3.880640 -3.442867 -0.952147 \nC 2.768879 -2.804645 -0.294892 \nC 3.837159 -4.843736 -1.225133 \nC 1.551434 -3.570571 -0.047151 \nC 2.774304 -5.591509 -0.806414 \nC 1.627455 -4.981631 -0.207923 \nC 0.553578 -5.832696 0.224933 \nC 0.252295 -2.998265 0.336877 \nC -0.593331 -5.315336 0.740459 \nC 1.438433 2.209856 1.258406 \nC 1.114488 3.543059 0.876065 \nC 0.530094 1.198074 1.113137 \nC 2.027971 4.604215 1.115872 \nC -0.192899 3.818779 0.347117 \nC 1.661964 5.920072 0.914025 \nC -0.732935 1.399600 0.467724 \nC -0.082090 -1.631663 0.219867 \nC -0.802958 -3.896265 0.757862 \nC -1.350826 -1.104856 0.546730 \nC -2.073301 -3.388051 1.052609 \nC -0.558750 5.194320 0.239932 \nC -1.089633 2.710461 0.053258 \nC 0.340898 6.211995 0.506396 \nC -1.700726 0.306567 0.395192 \nC -2.383673 2.888451 -0.601675 \nC -2.387584 -2.030653 0.925239 \nC -3.062098 0.644325 0.251491 \nC -3.738286 -1.567253 1.036051 \nC -2.669474 3.951335 -1.496670 \nC -3.407999 1.919587 -0.361774 \nC -3.939884 4.139335 -2.022375 \nC -4.068782 -0.303424 0.639674 \nC -4.706218 2.155692 -0.879882 \nC -4.978834 3.256683 -1.677358 \nH 6.072228 -0.813436 -1.133549 \nH 4.254615 0.247952 0.216037 \nH 5.855559 -3.200692 -1.786821 \nH 2.244372 -0.990819 0.773588 \nH 4.685005 -5.306036 -1.721683 \nH 2.766024 -6.668493 -0.945425 \nH 0.689285 -6.906732 0.139535 \nH -1.394646 -5.961604 1.085769 \nH 2.392683 2.024731 1.743528 \nH 0.742404 0.230571 1.543996 \nH 3.016919 4.357848 1.492235 \nH 2.364858 6.724453 1.104757 \nH 0.626236 -0.963010 -0.241932 \nH -2.865809 -4.086544 1.309057 \nH -1.575794 5.460208 -0.008354 \nH 0.019255 7.245212 0.421142 \nH -4.502900 -2.261967 1.370423 \nH -1.868568 4.604846 -1.815446 \nH -4.123787 4.955370 -2.713739 \nH -5.106642 0.006033 0.658919 \nH -5.492806 1.431908 -0.705127 \nH -5.977551 3.405135 -2.075021 \n","weight":478.5828,"diameter":7,"frequencies":"19.0 31.0 35.0 63.0 76.0 83.0 91.0 117.0 131.0 142.0 164.0 183.0 202.0 211.0 228.0 244.0 278.0 284.0 288.0 314.0 334.0 343.0 355.0 365.0 401.0 412.0 417.0 433.0 438.0 450.0 471.0 485.0 501.0 509.0 513.0 522.0 530.0 537.0 544.0 551.0 570.0 582.0 590.0 603.0 608.0 621.0 629.0 640.0 658.0 665.0 689.0 695.0 706.0 712.0 734.0 744.0 746.0 750.0 752.0 763.0 781.0 789.0 791.0 796.0 796.0 806.0 809.0 818.0 835.0 837.0 839.0 868.0 868.0 879.0 896.0 900.0 925.0 933.0 945.0 950.0 955.0 957.0 961.0 963.0 972.0 979.0 982.0 986.0 997.0 1005.0 1008.0 1030.0 1041.0 1049.0 1053.0 1082.0 1107.0 1116.0 1135.0 1146.0 1152.0 1156.0 1159.0 1165.0 1170.0 1175.0 1191.0 1196.0 1198.0 1207.0 1214.0 1216.0 1234.0 1250.0 1256.0 1259.0 1277.0 1294.0 1307.0 1308.0 1315.0 1330.0 1332.0 1339.0 1346.0 1349.0 1359.0 1363.0 1380.0 1407.0 1413.0 1414.0 1423.0 1427.0 1439.0 1454.0 1466.0 1475.0 1490.0 1493.0 1501.0 1520.0 1527.0 1540.0 1571.0 1575.0 1581.0 1584.0 1589.0 1592.0 1595.0 1612.0 3045.0 3049.0 3049.0 3050.0 3051.0 3053.0 3057.0 3059.0 3061.0 3063.0 3071.0 3072.0 3073.0 3081.0 3082.0 3086.0 3098.0 3103.0 3117.0 3123.0 3138.0 3158.0","intensities":"0.007 0.1037 0.0929 0.0808 0.1014 0.3996 0.4008 0.2268 0.6371 0.3615 0.1771 0.9447 0.9261 1.799 0.2494 0.5065 0.6023 0.7396 0.5057 0.8498 2.392 0.3024 2.751 0.1618 0.2825 2.227 6.925 2.105 3.812 1.096 0.5469 1.302 1.687 1.764 1.08 1.184 3.862 5.559 6.953 2.347 2.465 6.954 8.66 4.728 0.674 2.336 6.478 2.854 2.786 4.128 10.23 4.525 1.155 5.373 9.97 44.6 5.92 27.38 13.33 11.93 49.57 3.783 3.957 1.443 3.011 7.592 6.689 5.358 22.27 57.31 3.435 7.53 1.156 5.279 46.5 6.834 0.45 13.23 6.035 2.874 1.335 0.7893 0.9935 1.664 2.014 1.368 1.456 0.3566 1.048 0.4065 0.6318 4.442 0.8565 2.993 2.438 0.5776 0.3378 0.1707 3.322 1.663 2.314 0.6384 0.407 2.893 0.1332 0.244 4.408 0.8633 1.752 6.469 1.512 6.92 6.918 0.741 1.576 0.0805 2.377 1.513 1.808 2.363 0.6549 8.472 2.37 2.868 0.6114 0.3633 6.044 1.027 6.299 13.35 0.731 0.4917 8.898 0.2434 0.8429 8.804 4.71 2.105 17.36 0.6587 5.288 7.412 1.22 0.8998 5.093 1.165 1.936 6.27 1.895 2.277 0.6148 2.363 11.79 3.901 0.3807 5.278 0.4203 10.39 4.727 13.44 19.38 14.55 20.58 91.72 26.77 48.29 41.56 4.05 45.18 8.778 13.18 12.71 1.136 2.65","zeroPointEnergy":0.481882,"finalEnergy":-1461.035418,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-3-9-28-23(7-1)13-14-25-15-16-26-21-27-18-19-32-30-11-5-6-12-31(30)37-29-10-4-2-8-24(29)17-20-33(37)38(32)35(27)22-34(26)36(25)28/h1-22H\n \n 478.5828\n -1461.035418\n 0.481882\n C38H22\n 0\n C1\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n 5.174079\n -1.372183\n -0.891762\n 6\n \n \n 2\n 4.139211\n -0.768668\n -0.145982\n 6\n \n \n 3\n 5.046909\n -2.695794\n -1.265818\n 6\n \n \n 4\n 2.979547\n -1.467272\n 0.146150\n 6\n \n \n 5\n 3.880640\n -3.442867\n -0.952147\n 6\n \n \n 6\n 2.768879\n -2.804645\n -0.294892\n 6\n \n \n 7\n 3.837159\n -4.843736\n -1.225133\n 6\n \n \n 8\n 1.551434\n -3.570571\n -0.047151\n 6\n \n \n 9\n 2.774304\n -5.591509\n -0.806414\n 6\n \n \n 10\n 1.627455\n -4.981631\n -0.207923\n 6\n \n \n 11\n 0.553578\n -5.832696\n 0.224933\n 6\n \n \n 12\n 0.252295\n -2.998265\n 0.336877\n 6\n \n \n 13\n -0.593331\n -5.315336\n 0.740459\n 6\n \n \n 14\n 1.438433\n 2.209856\n 1.258406\n 6\n \n \n 15\n 1.114488\n 3.543059\n 0.876065\n 6\n \n \n 16\n 0.530094\n 1.198074\n 1.113137\n 6\n \n \n 17\n 2.027971\n 4.604215\n 1.115872\n 6\n \n \n 18\n -0.192899\n 3.818779\n 0.347117\n 6\n \n \n 19\n 1.661964\n 5.920072\n 0.914025\n 6\n \n \n 20\n -0.732935\n 1.399600\n 0.467724\n 6\n \n \n 21\n -0.082090\n -1.631663\n 0.219867\n 6\n \n \n 22\n -0.802958\n -3.896265\n 0.757862\n 6\n \n \n 23\n -1.350826\n -1.104856\n 0.546730\n 6\n \n \n 24\n -2.073301\n -3.388051\n 1.052609\n 6\n \n \n 25\n -0.558750\n 5.194320\n 0.239932\n 6\n \n \n 26\n -1.089633\n 2.710461\n 0.053258\n 6\n \n \n 27\n 0.340898\n 6.211995\n 0.506396\n 6\n \n \n 28\n -1.700726\n 0.306567\n 0.395192\n 6\n \n \n 29\n -2.383673\n 2.888451\n -0.601675\n 6\n \n \n 30\n -2.387584\n -2.030653\n 0.925239\n 6\n \n \n 31\n -3.062098\n 0.644325\n 0.251491\n 6\n \n \n 32\n -3.738286\n -1.567253\n 1.036051\n 6\n \n \n 33\n -2.669474\n 3.951335\n -1.496670\n 6\n \n \n 34\n -3.407999\n 1.919587\n -0.361774\n 6\n \n \n 35\n -3.939884\n 4.139335\n -2.022375\n 6\n \n \n 36\n -4.068782\n -0.303424\n 0.639674\n 6\n \n \n 37\n -4.706218\n 2.155692\n -0.879882\n 6\n \n \n 38\n -4.978834\n 3.256683\n -1.677358\n 6\n \n \n 39\n 6.072228\n -0.813436\n -1.133549\n 1\n \n \n 40\n 4.254615\n 0.247952\n 0.216037\n 1\n \n \n 41\n 5.855559\n -3.200692\n -1.786821\n 1\n \n \n 42\n 2.244372\n -0.990819\n 0.773588\n 1\n \n \n 43\n 4.685005\n -5.306036\n -1.721683\n 1\n \n \n 44\n 2.766024\n -6.668493\n -0.945425\n 1\n \n \n 45\n 0.689285\n -6.906732\n 0.139535\n 1\n \n \n 46\n -1.394646\n -5.961604\n 1.085769\n 1\n \n \n 47\n 2.392683\n 2.024731\n 1.743528\n 1\n \n \n 48\n 0.742404\n 0.230571\n 1.543996\n 1\n \n \n 49\n 3.016919\n 4.357848\n 1.492235\n 1\n \n \n 50\n 2.364858\n 6.724453\n 1.104757\n 1\n \n \n 51\n 0.626236\n -0.963010\n -0.241932\n 1\n \n \n 52\n -2.865809\n -4.086544\n 1.309057\n 1\n \n \n 53\n -1.575794\n 5.460208\n -0.008354\n 1\n \n \n 54\n 0.019255\n 7.245212\n 0.421142\n 1\n \n \n 55\n -4.502900\n -2.261967\n 1.370423\n 1\n \n \n 56\n -1.868568\n 4.604846\n -1.815446\n 1\n 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\n \n 471.0\n 0.5469\n A\n \n \n 485.0\n 1.302\n A\n \n \n 501.0\n 1.687\n A\n \n \n 509.0\n 1.764\n A\n \n \n 513.0\n 1.08\n A\n \n \n 522.0\n 1.184\n A\n \n \n 530.0\n 3.862\n A\n \n \n 537.0\n 5.559\n A\n \n \n 544.0\n 6.953\n A\n \n \n 551.0\n 2.347\n A\n \n \n 570.0\n 2.465\n A\n \n \n 582.0\n 6.954\n A\n \n \n 590.0\n 8.66\n A\n \n \n 603.0\n 4.728\n A\n \n \n 608.0\n 0.674\n A\n \n \n 621.0\n 2.336\n A\n \n \n 629.0\n 6.478\n A\n \n \n 640.0\n 2.854\n A\n \n \n 658.0\n 2.786\n A\n \n \n 665.0\n 4.128\n A\n \n \n 689.0\n 10.23\n A\n \n \n 695.0\n 4.525\n A\n \n \n 706.0\n 1.155\n A\n \n \n 712.0\n 5.373\n A\n \n \n 734.0\n 9.97\n A\n \n \n 744.0\n 44.6\n A\n \n \n 746.0\n 5.92\n A\n \n \n 750.0\n 27.38\n A\n \n \n 752.0\n 13.33\n A\n \n \n 763.0\n 11.93\n A\n \n \n 781.0\n 49.57\n A\n \n \n 789.0\n 3.783\n A\n \n \n 791.0\n 3.957\n A\n \n \n 796.0\n 1.443\n A\n \n \n 796.0\n 3.011\n A\n \n \n 806.0\n 7.592\n A\n \n \n 809.0\n 6.689\n A\n \n \n 818.0\n 5.358\n A\n \n \n 835.0\n 22.27\n A\n \n \n 837.0\n 57.31\n A\n \n \n 839.0\n 3.435\n A\n \n \n 868.0\n 7.53\n A\n \n \n 868.0\n 1.156\n A\n \n \n 879.0\n 5.279\n A\n \n \n 896.0\n 46.5\n A\n \n \n 900.0\n 6.834\n A\n \n \n 925.0\n 0.45\n A\n \n \n 933.0\n 13.23\n A\n \n \n 945.0\n 6.035\n A\n \n \n 950.0\n 2.874\n A\n \n \n 955.0\n 1.335\n A\n \n \n 957.0\n 0.7893\n A\n \n \n 961.0\n 0.9935\n A\n \n \n 963.0\n 1.664\n A\n \n \n 972.0\n 2.014\n A\n \n \n 979.0\n 1.368\n A\n \n \n 982.0\n 1.456\n A\n \n \n 986.0\n 0.3566\n A\n \n \n 997.0\n 1.048\n A\n \n \n 1005.0\n 0.4065\n A\n \n \n 1008.0\n 0.6318\n A\n \n \n 1030.0\n 4.442\n A\n \n \n 1041.0\n 0.8565\n A\n \n \n 1049.0\n 2.993\n A\n \n \n 1053.0\n 2.438\n A\n \n \n 1082.0\n 0.5776\n A\n \n \n 1107.0\n 0.3378\n A\n \n \n 1116.0\n 0.1707\n A\n \n \n 1135.0\n 3.322\n A\n \n \n 1146.0\n 1.663\n A\n \n \n 1152.0\n 2.314\n A\n \n \n 1156.0\n 0.6384\n A\n \n \n 1159.0\n 0.407\n A\n \n \n 1165.0\n 2.893\n A\n \n \n 1170.0\n 0.1332\n A\n \n \n 1175.0\n 0.244\n A\n \n \n 1191.0\n 4.408\n A\n \n \n 1196.0\n 0.8633\n A\n \n \n 1198.0\n 1.752\n A\n \n \n 1207.0\n 6.469\n A\n \n \n 1214.0\n 1.512\n A\n \n \n 1216.0\n 6.92\n A\n \n \n 1234.0\n 6.918\n A\n \n \n 1250.0\n 0.741\n A\n \n \n 1256.0\n 1.576\n A\n \n \n 1259.0\n 0.0805\n A\n \n \n 1277.0\n 2.377\n A\n \n \n 1294.0\n 1.513\n A\n \n \n 1307.0\n 1.808\n A\n \n \n 1308.0\n 2.363\n A\n \n \n 1315.0\n 0.6549\n A\n \n \n 1330.0\n 8.472\n A\n \n \n 1332.0\n 2.37\n A\n \n \n 1339.0\n 2.868\n A\n \n \n 1346.0\n 0.6114\n A\n \n \n 1349.0\n 0.3633\n A\n \n \n 1359.0\n 6.044\n A\n \n \n 1363.0\n 1.027\n A\n \n \n 1380.0\n 6.299\n A\n \n \n 1407.0\n 13.35\n A\n \n \n 1413.0\n 0.731\n A\n \n \n 1414.0\n 0.4917\n A\n \n \n 1423.0\n 8.898\n A\n \n \n 1427.0\n 0.2434\n A\n \n \n 1439.0\n 0.8429\n A\n \n \n 1454.0\n 8.804\n A\n \n \n 1466.0\n 4.71\n A\n \n \n 1475.0\n 2.105\n A\n \n \n 1490.0\n 17.36\n A\n \n \n 1493.0\n 0.6587\n A\n \n \n 1501.0\n 5.288\n A\n \n \n 1520.0\n 7.412\n A\n \n \n 1527.0\n 1.22\n A\n \n \n 1540.0\n 0.8998\n A\n \n \n 1571.0\n 5.093\n A\n \n \n 1575.0\n 1.165\n A\n \n \n 1581.0\n 1.936\n A\n \n \n 1584.0\n 6.27\n A\n \n \n 1589.0\n 1.895\n A\n \n \n 1592.0\n 2.277\n A\n \n \n 1595.0\n 0.6148\n A\n \n \n 1612.0\n 2.363\n A\n \n \n 3045.0\n 11.79\n A\n \n \n 3049.0\n 3.901\n A\n \n \n 3049.0\n 0.3807\n A\n \n \n 3050.0\n 5.278\n A\n \n \n 3051.0\n 0.4203\n A\n \n \n 3053.0\n 10.39\n A\n \n \n 3057.0\n 4.727\n A\n \n \n 3059.0\n 13.44\n A\n \n \n 3061.0\n 19.38\n A\n \n \n 3063.0\n 14.55\n A\n \n \n 3071.0\n 20.58\n A\n \n \n 3072.0\n 91.72\n A\n \n \n 3073.0\n 26.77\n A\n \n \n 3081.0\n 48.29\n A\n \n \n 3082.0\n 41.56\n A\n \n \n 3086.0\n 4.05\n A\n \n \n 3098.0\n 45.18\n A\n \n \n 3103.0\n 8.778\n A\n \n \n 3117.0\n 13.18\n A\n \n \n 3123.0\n 12.71\n A\n \n \n 3138.0\n 1.136\n A\n \n \n 3158.0\n 2.65\n A\n \n \n \n \n\n"},{"idBenzenoid":12,"inchi":"1S/C37H58/c1-2-10-23-19-32-31(18-22(23)9-1)29-15-7-8-16-30(29)36-34(32)21-26-17-24-11-3-5-13-27(24)33-20-25-12-4-6-14-28(25)37(36)35(26)33/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CC2C1)C1CCCCC1C1C3CC2CC3CCCCC3C3CC4CCCCC4C1C23","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][C][Ring1][#Branch2]","label":"3-12-18-19-20-21-29-31-39","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7619,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -8_8 -8_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -5.624085 -1.833523 -0.661794 \nC -4.223052 -1.742271 -0.428399 \nC -6.271431 -3.055571 -0.654598 \nC -3.563800 -0.487397 -0.438990 \nC -3.471832 -2.938105 -0.173698 \nC -2.176892 -0.370137 -0.250859 \nC -5.533728 -4.233905 -0.411611 \nC -4.165425 -4.169423 -0.175611 \nC -2.030988 -2.835753 0.082097 \nC -1.542464 0.892619 -0.226214 \nC -1.380489 -1.550446 -0.012362 \nC -0.152301 1.019094 -0.191169 \nC -1.258525 -3.943007 0.418987 \nC 0.032702 -1.423658 0.131528 \nC 0.104597 -3.823023 0.783364 \nC -0.198936 3.475807 0.271302 \nC 0.428576 4.730584 0.441341 \nC 0.503324 2.336797 -0.114044 \nC -0.288733 5.897714 0.839655 \nC 1.846579 4.825436 0.228473 \nC 0.362649 7.100188 1.013693 \nC 0.653788 -0.160456 -0.217388 \nC 1.920312 2.437774 -0.351595 \nC 0.762893 -2.551048 0.691814 \nC 2.013028 -0.032038 -0.758872 \nC 0.812966 -4.944862 1.306440 \nC 2.060399 -2.439108 1.265153 \nC 2.094346 -4.810836 1.798274 \nC 2.490051 6.084128 0.421680 \nC 2.551484 3.663968 -0.159524 \nC 1.766937 7.194265 0.802681 \nC 2.636781 1.249917 -0.835542 \nC 2.670796 -1.130780 -1.370169 \nC 3.909312 1.357567 -1.438306 \nC 2.710293 -3.535614 1.803012 \nC 3.919777 -0.998544 -1.960450 \nC 4.556251 0.253295 -1.979525 \nH -6.177831 -0.918144 -0.850095 \nH -7.339820 -3.111192 -0.836448 \nH -4.151266 0.412025 -0.601883 \nH -6.035661 -5.196029 -0.409135 \nH -3.629214 -5.093721 0.004036 \nH -2.168425 1.774338 -0.301423 \nH -1.705032 -4.928244 0.484217 \nH 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6.653 9.732 1.412 6.956 1.766 0.9741 4.38 2.384 38.77 36.42 0.7676 0.9431 3.729 0.241 0.5479 5.857 1.703 2.454 0.0565 0.1834 0.6761 0.0097 1.337 2.384 3.958 5.981 1.831 1.377 0.6336 0.1437 0.3651 0.8014 2.678 3.096 1.338 1.265 0.6408 0.2257 1.288 2.972 5.767 1.325 1.358 1.882 3.048 0.7126 4.706 2.469 1.76 3.194 0.2552 2.131 0.7213 0.6168 1.816 0.7469 1.054 1.373 0.9812 3.701 0.032 4.819 26.75 6.391 3.674 1.097 4.965 3.979 16.62 10.1 17.53 6.355 3.672 3.477 1.516 0.3391 0.0644 3.079 2.234 3.529 0.3454 1.28 0.7298 3.789 0.4967 2.662 0.1664 10.42 0.855 8.584 14.87 1.675 36.16 17.71 28.28 8.977 33.28 37.6 17.59 59.82 48.93 45.87 9.69 9.137","zeroPointEnergy":0.462212,"finalEnergy":-1422.330626,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-10-23-19-32-31(18-22(23)9-1)29-15-7-8-16-30(29)36-34(32)21-26-17-24-11-3-5-13-27(24)33-20-25-12-4-6-14-28(25)37(36)35(26)33/h22-37H,1-21H2\n \n 465.56412\n -1422.330626\n 0.462212\n C37H21\n 0\n C1\n B3LYP\n 5\n 0\n 0\n 16\n 0\n \n \n 1\n -5.624085\n -1.833523\n -0.661794\n 6\n \n \n 2\n -4.223052\n -1.742271\n -0.428399\n 6\n \n \n 3\n -6.271431\n -3.055571\n -0.654598\n 6\n \n \n 4\n -3.563800\n -0.487397\n -0.438990\n 6\n \n \n 5\n -3.471832\n -2.938105\n -0.173698\n 6\n \n \n 6\n -2.176892\n -0.370137\n -0.250859\n 6\n \n \n 7\n -5.533728\n -4.233905\n -0.411611\n 6\n \n \n 8\n -4.165425\n -4.169423\n -0.175611\n 6\n \n \n 9\n -2.030988\n -2.835753\n 0.082097\n 6\n \n \n 10\n -1.542464\n 0.892619\n -0.226214\n 6\n \n \n 11\n -1.380489\n -1.550446\n -0.012362\n 6\n \n \n 12\n -0.152301\n 1.019094\n -0.191169\n 6\n \n \n 13\n -1.258525\n -3.943007\n 0.418987\n 6\n \n \n 14\n 0.032702\n -1.423658\n 0.131528\n 6\n \n \n 15\n 0.104597\n -3.823023\n 0.783364\n 6\n \n \n 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\n \n 1588.0\n 1.28\n A\n \n \n 1605.0\n 0.7298\n A\n \n \n 3048.0\n 3.789\n A\n \n \n 3049.0\n 0.4967\n A\n \n \n 3049.0\n 2.662\n A\n \n \n 3052.0\n 0.1664\n A\n \n \n 3053.0\n 10.42\n A\n \n \n 3058.0\n 0.855\n A\n \n \n 3062.0\n 8.584\n A\n \n \n 3064.0\n 14.87\n A\n \n \n 3067.0\n 1.675\n A\n \n \n 3069.0\n 36.16\n A\n \n \n 3069.0\n 17.71\n A\n \n \n 3073.0\n 28.28\n A\n \n \n 3076.0\n 8.977\n A\n \n \n 3080.0\n 33.28\n A\n \n \n 3081.0\n 37.6\n A\n \n \n 3082.0\n 17.59\n A\n \n \n 3083.0\n 59.82\n A\n \n \n 3092.0\n 48.93\n A\n \n \n 3093.0\n 45.87\n A\n \n \n 3110.0\n 9.69\n A\n \n \n 3112.0\n 9.137\n A\n \n \n \n \n\n"},{"idBenzenoid":13,"inchi":"1S/C37H58/c1-3-9-30-22(6-1)12-13-24-16-29-21-34-25(17-28(29)20-33(24)30)14-15-27-18-26-8-5-11-32-31-10-4-2-7-23(31)19-35(36(26)32)37(27)34/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1CC3CC4C(CCC5CC6CCCC7C8CCCCC8CC(C54)C67)CC3CC12","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Branch2][Ring1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][Ring1][S][Ring2][Ring1][Ring2][C][Ring1][#C][Ring1][O][C][C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][=N][Ring2][Ring2][C]","label":"3-4-9-12-19-21-28-29-30","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -6_8 -7_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\ne -5_10 -6_11\ne -6_11 -7_10\ne -7_10 -7_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C 3.005025 -5.233373 0.000000 \nC 2.288415 -4.052403 0.000000 \nC 2.316475 -6.467423 0.000000 \nC 0.863925 -4.058383 0.000000 \nC 0.929425 -6.497123 0.000000 \nC 0.168835 -5.302333 0.000000 \nC -1.284905 -5.258563 0.000000 \nC 0.149025 -2.832203 0.000000 \nC -2.042905 -6.452923 0.000000 \nC -3.438505 -6.444693 0.000000 \nC -1.968665 -3.995493 0.000000 \nC -4.117415 -5.235293 0.000000 \nC -1.250015 -2.720933 0.000000 \nC -3.401445 -4.013173 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\n\n"},{"idBenzenoid":14,"inchi":"1S/C37H58/c1-3-12-26-23(8-1)16-18-31-35(26)30-17-15-22-7-2-4-13-27(22)36(30)32-20-19-28-29-14-6-10-24-9-5-11-25(34(24)29)21-33(28)37(31)32/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1C2C2CCC3CCCCC3C2C2CCC3C4CCCC5CCCC(CC3C12)C54","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][Ring1][N][C][Ring2][Ring1][N][Ring1][S][C][Ring1][=Branch2][Ring1][=N]","label":"3-9-11-12-13-19-20-30-39","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.6667,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 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0.1188\n A\n \n \n 964.0\n 0.8587\n A\n \n \n 968.0\n 0.8042\n A\n \n \n 975.0\n 0.7587\n A\n \n \n 986.0\n 2.782\n A\n \n \n 994.0\n 0.9355\n A\n \n \n 998.0\n 0.5321\n A\n \n \n 1004.0\n 1.636\n A\n \n \n 1016.0\n 1.335\n A\n \n \n 1038.0\n 3.331\n A\n \n \n 1039.0\n 4.539\n A\n \n \n 1044.0\n 0.6215\n A\n \n \n 1067.0\n 0.9182\n A\n \n \n 1075.0\n 2.798\n A\n \n \n 1104.0\n 0.2747\n A\n \n \n 1114.0\n 2.681\n A\n \n \n 1123.0\n 0.8181\n A\n \n \n 1147.0\n 1.052\n A\n \n \n 1155.0\n 2.699\n A\n \n \n 1158.0\n 0.3246\n A\n \n \n 1164.0\n 1.82\n A\n \n \n 1167.0\n 1.802\n A\n \n \n 1171.0\n 0.6867\n A\n \n \n 1182.0\n 5.327\n A\n \n \n 1188.0\n 1.857\n A\n \n \n 1204.0\n 2.794\n A\n \n \n 1208.0\n 1.613\n A\n \n \n 1215.0\n 1.192\n A\n \n \n 1221.0\n 6.653\n A\n \n \n 1224.0\n 4.092\n A\n \n \n 1231.0\n 3.4\n A\n \n \n 1248.0\n 0.9404\n A\n \n \n 1255.0\n 2.21\n A\n \n \n 1263.0\n 2.416\n A\n \n \n 1278.0\n 1.432\n A\n \n \n 1295.0\n 2.726\n A\n \n \n 1315.0\n 2.392\n A\n \n \n 1317.0\n 2.309\n A\n \n \n 1322.0\n 1.895\n A\n \n \n 1332.0\n 0.7459\n A\n \n \n 1336.0\n 0.3058\n A\n \n \n 1338.0\n 0.5941\n A\n \n \n 1344.0\n 1.125\n A\n \n \n 1355.0\n 1.791\n A\n \n \n 1378.0\n 8.885\n A\n \n \n 1392.0\n 1.377\n A\n \n \n 1401.0\n 3.335\n A\n \n \n 1408.0\n 1.922\n A\n \n \n 1417.0\n 6.048\n A\n \n \n 1419.0\n 3.123\n A\n \n \n 1431.0\n 2.528\n A\n \n \n 1442.0\n 1.763\n A\n \n \n 1454.0\n 1.98\n A\n \n \n 1468.0\n 3.218\n A\n \n \n 1481.0\n 1.327\n A\n \n \n 1489.0\n 8.074\n A\n \n \n 1493.0\n 13.11\n A\n \n \n 1509.0\n 5.44\n A\n \n \n 1514.0\n 1.016\n A\n \n \n 1520.0\n 9.602\n A\n \n \n 1531.0\n 8.184\n A\n \n \n 1534.0\n 0.3982\n A\n \n \n 1547.0\n 6.244\n A\n \n \n 1553.0\n 1.574\n A\n \n \n 1579.0\n 3.005\n A\n \n \n 1581.0\n 2.756\n A\n \n \n 1591.0\n 0.7983\n A\n \n \n 1592.0\n 0.2616\n A\n \n \n 3050.0\n 1.578\n A\n \n \n 3050.0\n 2.315\n A\n \n \n 3051.0\n 2.15\n A\n \n \n 3053.0\n 4.119\n A\n \n \n 3058.0\n 8.471\n A\n \n \n 3058.0\n 6.153\n A\n \n \n 3061.0\n 10.84\n A\n \n \n 3062.0\n 15.5\n A\n \n \n 3062.0\n 26.14\n A\n \n \n 3071.0\n 45.99\n A\n \n \n 3079.0\n 60.99\n A\n \n \n 3080.0\n 75.08\n A\n \n \n 3080.0\n 27.84\n A\n \n \n 3082.0\n 12.99\n A\n \n \n 3092.0\n 5.5\n A\n \n \n 3097.0\n 20.03\n A\n \n \n 3101.0\n 6.644\n A\n \n \n 3103.0\n 5.893\n A\n \n \n 3109.0\n 8.581\n A\n \n \n 3115.0\n 16.14\n A\n \n \n 3117.0\n 13.86\n A\n \n \n \n \n\n"},{"idBenzenoid":15,"inchi":"1S/C37H58/c1-3-12-27-22(8-1)16-17-31-33-20-26-19-25-11-7-10-24-18-23-9-2-4-13-28(23)37(35(24)25)32(26)21-34(33)29-14-5-6-15-30(29)36(27)31/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1C3CC4CC5CCCC6CC7CCCCC7C(C4CC3C3CCCCC3C21)C65","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][C][Ring1][S][C][C][Ring2][Ring1][Ring2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][P][Ring2][Ring1][N][C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]","label":"3-4-9-10-11-12-19-22-29","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7143,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -2_7 -2_8\ne 1_6 2_7\ne 3_6 2_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -6_8 -7_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne -1_9 -1_10\ne -5_10 -6_11\ne -6_11 -7_10\ne -7_10 -7_9\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C 0.525395 5.650301 -0.000000 \nC 0.087375 4.293801 -0.000000 \nC -0.380565 6.707641 -0.000000 \nC 1.024105 3.265331 -0.000000 \nC -1.328255 3.966811 -0.000000 \nC 0.631805 1.913761 -0.000000 \nC -1.742825 6.437831 -0.000000 \nC -2.235775 5.096241 -0.000000 \nC -3.606995 4.865931 -0.000000 \nC -1.799745 2.612211 -0.000000 \nC -4.134865 3.565111 -0.000000 \nC 1.639635 0.926141 -0.000000 \nC -0.767755 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5.203 41.03 2.689 4.243 0.0614 6.529 22.58 15.05 0.7352 20.29 14.01 0.5882 0.3639 3.112 23.53 32.97 2.282 10.42 4.197 4.117 0.869 1.437 0.7793 0.405 0.7158 0.3333 0.57 1.949 0.5005 4.789 0.3319 2.682 4.857 0.3114 2.584 0.2523 2.352 0.4859 2.45 0.4283 0.4393 1.152 1.318 0.7316 2.397 3.607 0.6911 2.159 2.847 0.9004 0.5029 3.8 1.767 2.485 1.791 0.1966 0.3647 2.749 0.2787 5.944 4.919 1.474 0.1012 0.5796 2.667 2.418 1.116 12.81 19.26 2.112 14.89 2.65 0.9467 0.0876 16.73 15.1 6.801 5.038 2.792 1.029 0.2544 1.251 3.565 1.0 7.272 3.266 4.196 2.22 1.236 1.031 1.73 7.6 7.485 3.6 12.18 0.8552 19.25 6.363 32.69 29.92 7.099 72.21 79.24 24.61 21.0 23.78 4.296 6.866 17.32 4.339","zeroPointEnergy":0.462926,"finalEnergy":-1422.328433,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 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A\n \n \n 1439.0\n 0.8913\n A\n \n \n 1457.0\n 2.187\n A\n \n \n 1467.0\n 2.163\n A\n \n \n 1488.0\n 4.113\n A\n \n \n 1493.0\n 5.098\n A\n \n \n 1502.0\n 9.374\n A\n \n \n 1511.0\n 0.6257\n A\n \n \n 1520.0\n 4.438\n A\n \n \n 1528.0\n 3.758\n A\n \n \n 1547.0\n 0.5245\n A\n \n \n 1567.0\n 9.366\n A\n \n \n 1576.0\n 5.666\n A\n \n \n 1583.0\n 4.43\n A\n \n \n 1588.0\n 0.8198\n A\n \n \n 1590.0\n 1.72\n A\n \n \n 1599.0\n 4.398\n A\n \n \n 1602.0\n 1.438\n A\n \n \n 1612.0\n 1.573\n A\n \n \n 3045.0\n 1.722\n A\n \n \n 3046.0\n 0.5447\n A\n \n \n 3048.0\n 17.44\n A\n \n \n 3049.0\n 16.38\n A\n \n \n 3049.0\n 2.319\n A\n \n \n 3049.0\n 2.11\n A\n \n \n 3050.0\n 2.779\n A\n \n \n 3051.0\n 1.651\n A\n \n \n 3054.0\n 21.5\n A\n \n \n 3054.0\n 6.991\n A\n \n \n 3061.0\n 22.03\n A\n \n \n 3061.0\n 13.25\n A\n \n \n 3070.0\n 16.29\n A\n \n \n 3072.0\n 90.77\n A\n \n \n 3074.0\n 6.693\n A\n \n \n 3078.0\n 56.05\n A\n \n \n 3081.0\n 54.37\n A\n \n \n 3089.0\n 10.34\n A\n \n \n 3098.0\n 22.14\n A\n \n \n 3099.0\n 5.269\n A\n \n \n 3106.0\n 39.06\n A\n \n \n 3119.0\n 4.23\n A\n \n \n \n \n\n"},{"idBenzenoid":17,"inchi":"1S/C36H20/c1-2-8-22-21(7-1)15-16-26-25(22)17-19-31-27(26)18-20-32-30-13-5-11-28-23-9-3-4-10-24(23)29-12-6-14-33(34(31)32)36(29)35(28)30/h1-20H","smiles":"c1ccc2c(c1)ccc1c2ccc2c1ccc1c3cccc4c5ccccc5c5cccc(c21)c5c43","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][Ring1][#Branch1][=C][Ring1][#C][Ring2][Ring1][Ring1]","label":"4-10-12-13-18-19-20-21-29","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.7,"graphFile":"p DIMACS 36 44 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -3_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -9_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -9_10 -9_9\ne -5_10 -6_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C 2.964457 2.881635 -0.839489 \nC 3.083087 1.538475 -1.187308 \nC 1.741986 3.401962 -0.381272 \nC 2.012869 0.666259 -1.004997 \nC 2.713434 5.679418 0.066289 \nC 1.593988 4.817993 -0.023768 \nC 2.579295 7.012624 0.426637 \nC 0.304919 5.342609 0.270247 \nC 0.617547 2.526034 -0.271211 \nC 1.306985 7.529110 0.722266 \nC 0.195286 6.702193 0.647669 \nC -0.873196 4.472509 0.176937 \nC 0.783064 1.119020 -0.484466 \nC -0.699928 3.069751 -0.035245 \nC -0.350086 0.214040 -0.264331 \nC -2.177361 4.985912 0.276342 \nC -1.840247 2.210681 -0.112437 \nC -3.286930 4.148550 0.185816 \nC 1.042398 -1.810729 0.331063 \nC 1.182591 -3.166058 0.480851 \nC -0.191974 -1.216788 -0.087121 \nC 0.115281 -4.071644 0.203938 \nC -1.650374 0.763483 -0.243337 \nC -1.322212 -2.083760 -0.210525 \nC -3.122742 2.779082 -0.000514 \nC -2.762428 -0.122875 -0.319650 \nC 0.289370 -5.513294 0.288343 \nC -1.154206 -3.523794 -0.125102 \nC 1.534442 -6.126883 0.590525 \nC -0.834868 -6.366326 0.051001 \nC 1.660045 -7.504462 0.665724 \nC -2.603601 -1.485123 -0.365344 \nC -2.249065 -4.421220 -0.360464 \nC -0.681092 -7.774478 0.133682 \nC -2.096609 -5.777286 -0.275963 \nC 0.543725 -8.339716 0.437994 \nH 3.819247 3.531958 -0.973956 \nH 4.012981 1.168829 -1.607239 \nH 2.117794 -0.364096 -1.315062 \nH 3.706900 5.294110 -0.126385 \nH 3.456875 7.647541 0.492750 \nH 1.192587 8.566579 1.019252 \nH -0.772689 7.113437 0.905484 \nH -2.338010 6.048798 0.403056 \nH -4.285600 4.566422 0.261426 \nH 1.871197 -1.170569 0.600154 \nH 2.129865 -3.547467 0.841436 \nH -4.005938 2.156144 -0.050329 \nH -3.766836 0.276678 -0.367970 \nH 2.412653 -5.515922 0.760647 \nH 2.624153 -7.945253 0.898652 \nH -3.486547 -2.103875 -0.459096 \nH -3.219478 -4.024435 -0.629673 \nH -1.547790 -8.403514 -0.049168 \nH -2.940427 -6.434430 -0.465740 \nH 0.651214 -9.417838 0.498984 \n","weight":452.54544,"diameter":6,"frequencies":"21.0 27.0 46.0 61.0 75.0 93.0 103.0 126.0 144.0 171.0 179.0 191.0 212.0 243.0 255.0 271.0 292.0 308.0 335.0 340.0 356.0 369.0 399.0 407.0 428.0 441.0 443.0 466.0 468.0 484.0 493.0 495.0 519.0 523.0 535.0 545.0 555.0 574.0 580.0 585.0 590.0 614.0 623.0 627.0 638.0 648.0 661.0 686.0 694.0 711.0 731.0 741.0 743.0 754.0 756.0 760.0 763.0 779.0 782.0 797.0 806.0 816.0 820.0 827.0 834.0 854.0 862.0 865.0 867.0 886.0 887.0 910.0 924.0 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0.6308 1.65 80.02 16.33 1.302 3.679 13.61 11.73 10.93 0.3077 1.098 4.217 0.2554 0.8309 4.493 0.626 0.1679 0.2627 2.934 0.9669 1.299 2.132 0.0457 0.251 0.6478 0.0969 0.4107 4.442 2.723 2.129 0.8244 0.6756 1.699 1.264 1.962 1.486 1.35 0.7307 0.4107 2.829 0.1298 2.824 0.0328 0.3101 0.1338 6.501 2.001 7.706 1.415 10.18 0.9375 1.055 3.062 0.5282 0.7536 2.332 2.272 1.048 0.3096 2.239 0.7306 4.444 3.596 13.74 49.04 4.762 12.53 2.305 2.974 2.152 15.89 1.384 1.646 1.27 3.578 1.348 0.9886 3.251 2.559 10.69 8.849 0.6098 0.112 2.147 0.9627 1.011 13.64 0.1931 15.77 19.73 18.17 39.06 33.97 1.388 21.81 1.979 0.4517 7.832 19.4 34.96 21.53 29.16 7.874 54.79 8.35","zeroPointEnergy":0.447336,"finalEnergy":-1383.669623,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 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A\n \n \n 1051.0\n 0.531\n A\n \n \n 1075.0\n 0.4726\n A\n \n \n 1095.0\n 0.799\n A\n \n \n 1108.0\n 0.167\n A\n \n \n 1110.0\n 0.0684\n A\n \n \n 1135.0\n 3.498\n A\n \n \n 1139.0\n 1.692\n A\n \n \n 1161.0\n 1.877\n A\n \n \n 1165.0\n 0.8641\n A\n \n \n 1174.0\n 0.1993\n A\n \n \n 1175.0\n 2.96\n A\n \n \n 1186.0\n 0.1701\n A\n \n \n 1192.0\n 3.423\n A\n \n \n 1202.0\n 0.5626\n A\n \n \n 1215.0\n 2.896\n A\n \n \n 1220.0\n 1.655\n A\n \n \n 1236.0\n 0.846\n A\n \n \n 1238.0\n 1.836\n A\n \n \n 1251.0\n 2.175\n A\n \n \n 1264.0\n 2.121\n A\n \n \n 1276.0\n 0.631\n A\n \n \n 1290.0\n 3.84\n A\n \n \n 1293.0\n 6.892\n A\n \n \n 1298.0\n 2.3\n A\n \n \n 1306.0\n 2.285\n A\n \n \n 1326.0\n 0.08\n A\n \n \n 1335.0\n 2.662\n A\n \n \n 1338.0\n 20.88\n A\n \n \n 1346.0\n 0.8598\n A\n \n \n 1353.0\n 5.593\n A\n \n \n 1360.0\n 6.639\n A\n \n \n 1373.0\n 10.82\n A\n \n \n 1387.0\n 14.23\n A\n \n \n 1395.0\n 2.853\n A\n \n \n 1404.0\n 0.6776\n A\n \n \n 1425.0\n 2.95\n A\n \n \n 1426.0\n 2.719\n A\n \n \n 1439.0\n 3.062\n A\n \n \n 1445.0\n 4.627\n A\n \n \n 1455.0\n 8.503\n A\n \n \n 1474.0\n 4.647\n A\n \n \n 1481.0\n 20.72\n A\n \n \n 1484.0\n 1.541\n A\n \n \n 1506.0\n 0.606\n A\n \n \n 1524.0\n 8.967\n A\n \n \n 1529.0\n 2.193\n A\n \n \n 1534.0\n 2.285\n A\n \n \n 1553.0\n 2.464\n A\n \n \n 1554.0\n 11.71\n A\n \n \n 1559.0\n 16.42\n A\n \n \n 1566.0\n 8.04\n A\n \n \n 1572.0\n 5.963\n A\n \n \n 1585.0\n 0.6119\n A\n \n \n 1591.0\n 2.797\n A\n \n \n 1596.0\n 23.21\n A\n \n \n 3049.0\n 2.944\n A\n \n \n 3049.0\n 2.221\n A\n \n \n 3051.0\n 4.676\n A\n \n \n 3051.0\n 8.873\n A\n \n \n 3053.0\n 7.755\n A\n \n \n 3059.0\n 1.579\n A\n \n \n 3061.0\n 12.94\n A\n \n \n 3061.0\n 5.882\n A\n \n \n 3062.0\n 15.9\n A\n \n \n 3069.0\n 68.54\n A\n \n \n 3070.0\n 6.815\n A\n \n \n 3073.0\n 26.2\n A\n \n \n 3075.0\n 3.502\n A\n \n \n 3079.0\n 90.43\n A\n \n \n 3080.0\n 37.75\n A\n \n \n 3081.0\n 48.42\n A\n \n \n 3091.0\n 52.04\n A\n \n \n 3093.0\n 67.95\n A\n \n \n 3100.0\n 6.995\n A\n \n \n 3112.0\n 14.1\n A\n \n \n \n \n\n"},{"idBenzenoid":19,"inchi":"1S/C37H58/c1-2-9-30-22(5-1)11-13-25-17-28-18-26-14-12-24-15-16-31-32-10-4-7-23-6-3-8-27(36(23)32)19-35(31)37(24)34(26)21-29(28)20-33(25)30/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1CC3CC4CCC5CCC6C7CCCC8CCCC(CC6C5C4CC3CC12)C87","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][C][Ring1][N][C][Ring1][S][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][N][Ring2][Ring1][P][C][Ring1][=C][Ring2][Ring1][C]","label":"2-12-18-21-27-28-30-38-39","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.4762,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 2_3 2_4\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C 4.239046 -2.649568 -1.372306 \nC 3.152744 -1.770172 -1.351270 \nC 5.461317 -2.279294 -0.816306 \nC 3.267017 -0.483802 -0.760531 \nC 5.636709 -0.992325 -0.229780 \nC 4.530296 -0.078834 -0.207932 \nC 6.875881 -0.581226 0.322321 \nC 4.682410 1.235461 0.328734 \nC 2.166339 0.396682 -0.688272 \nC 7.012234 0.690135 0.867678 \nC 5.938788 1.589472 0.869494 \nC 3.550487 2.158620 0.297569 \nC -3.308642 -3.761687 0.678574 \nC -3.741094 -5.069298 0.867965 \nC -4.210982 -2.727932 0.337655 \nC -5.102114 -5.394967 0.722559 \nC 2.249923 1.685532 -0.107285 \nC 3.713832 3.534184 0.591175 \nC 1.103806 2.578837 -0.013628 \nC 2.664239 4.417039 0.465923 \nC -5.591791 -3.064276 0.192587 \nC -3.786730 -1.336833 0.130118 \nC -6.010680 -4.400205 0.389188 \nC -6.549406 -2.038594 -0.152282 \nC -2.462419 -0.922356 0.244683 \nC -2.065474 0.421187 0.034641 \nC -4.789189 -0.343935 -0.212998 \nC -0.711356 0.821889 0.131242 \nC -0.293955 2.139281 -0.085547 \nC -3.070585 1.405008 -0.288606 \nC 1.352910 3.965252 0.161299 \nC -1.333831 3.140029 -0.291495 \nC 0.288610 4.926542 0.008588 \nC -6.168673 -0.748249 -0.343702 \nC -4.413474 0.983557 -0.407179 \nC -2.665943 2.751140 -0.419138 \nC -0.982500 4.536147 -0.271560 \nH 4.126879 -3.630530 -1.823172 \nH 2.200244 -2.067433 -1.779776 \nH 6.302071 -2.966175 -0.830805 \nH 7.714350 -1.271039 0.313218 \nH 1.245312 0.083654 -1.160855 \nH 7.960795 0.994768 1.298519 \nH 6.084064 2.565037 1.316715 \nH -2.254258 -3.542054 0.799171 \nH -3.023844 -5.840641 1.129734 \nH -5.437581 -6.416259 0.870823 \nH 4.691300 3.917838 0.855661 \nH 2.824768 5.480207 0.617734 \nH -7.064644 -4.637531 0.274534 \nH -7.591295 -2.328003 -0.254655 \nH -1.684829 -1.635624 0.495307 \nH 0.007161 0.069425 0.428772 \nH 0.540078 5.979642 0.092957 \nH -6.899893 0.012384 -0.601495 \nH -5.175879 1.718447 -0.652885 \nH -3.422702 3.514159 -0.582867 \nH -1.769845 5.267288 -0.428808 \n","weight":465.56412,"diameter":7,"frequencies":"24.0 26.0 36.0 55.0 66.0 89.0 102.0 125.0 141.0 160.0 186.0 196.0 208.0 219.0 230.0 246.0 276.0 295.0 315.0 333.0 339.0 359.0 385.0 408.0 421.0 424.0 439.0 449.0 467.0 474.0 476.0 489.0 494.0 500.0 512.0 529.0 532.0 541.0 547.0 556.0 562.0 574.0 597.0 617.0 628.0 631.0 637.0 656.0 673.0 705.0 710.0 723.0 735.0 740.0 745.0 746.0 751.0 756.0 776.0 778.0 782.0 786.0 791.0 803.0 805.0 814.0 828.0 835.0 841.0 852.0 859.0 869.0 874.0 876.0 882.0 890.0 911.0 919.0 936.0 940.0 946.0 959.0 966.0 969.0 970.0 978.0 982.0 1007.0 1038.0 1040.0 1052.0 1075.0 1095.0 1112.0 1131.0 1141.0 1151.0 1155.0 1168.0 1170.0 1181.0 1185.0 1194.0 1195.0 1203.0 1214.0 1217.0 1222.0 1227.0 1241.0 1257.0 1277.0 1280.0 1289.0 1295.0 1305.0 1319.0 1322.0 1330.0 1338.0 1341.0 1367.0 1377.0 1384.0 1385.0 1401.0 1410.0 1412.0 1426.0 1433.0 1443.0 1451.0 1473.0 1483.0 1488.0 1509.0 1514.0 1518.0 1530.0 1534.0 1545.0 1550.0 1563.0 1583.0 1594.0 1602.0 1605.0 3045.0 3047.0 3049.0 3050.0 3050.0 3051.0 3053.0 3057.0 3060.0 3061.0 3068.0 3070.0 3071.0 3071.0 3079.0 3079.0 3086.0 3091.0 3092.0 3100.0 3107.0","intensities":"0.0216 0.0698 0.0273 0.2816 0.3567 0.151 0.4559 0.0639 0.0979 0.4929 2.287 0.5911 0.2624 0.1699 0.9399 1.627 1.041 0.6764 1.357 1.79 1.7 0.5162 0.4125 0.4005 2.085 2.121 2.012 2.136 3.264 0.8935 0.2316 0.4221 3.873 1.642 0.6288 1.893 4.478 0.9652 4.613 5.736 0.8638 2.39 0.2562 5.069 7.871 1.871 1.277 4.765 0.7237 5.52 4.233 1.112 1.992 3.011 38.8 5.461 23.5 7.22 1.127 1.272 3.475 18.83 1.105 0.8727 13.89 55.06 11.14 17.8 2.237 17.62 0.0899 0.8044 2.918 7.686 20.96 20.39 48.64 0.6206 2.92 0.7631 17.35 0.097 0.6455 0.5471 0.5366 0.6206 0.0028 1.004 2.878 1.227 0.626 2.037 1.21 1.901 2.536 2.001 2.801 1.623 1.147 7.884 3.755 2.186 0.8899 3.317 0.4471 0.8717 2.355 1.121 3.848 3.836 5.141 0.8308 0.192 0.484 1.536 9.52 3.015 0.5499 2.003 2.475 8.095 1.724 1.224 0.0606 2.78 3.781 0.5849 0.9109 1.222 0.0335 7.717 11.28 7.935 8.639 2.087 7.676 1.72 17.54 5.828 1.569 1.39 10.9 0.3787 0.0939 1.964 0.2315 4.435 1.052 4.452 17.81 12.92 5.096 1.578 3.888 13.23 6.323 10.42 9.826 60.72 61.91 42.95 41.8 39.46 4.566 13.94 15.3 41.34 1.331","zeroPointEnergy":0.462361,"finalEnergy":-1422.337554,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-9-30-22(5-1)11-13-25-17-28-18-26-14-12-24-15-16-31-32-10-4-7-23-6-3-8-27(36(23)32)19-35(31)37(24)34(26)21-29(28)20-33(25)30/h22-37H,1-21H2\n \n 465.56412\n -1422.337554\n 0.462361\n C37H21\n 0\n C1\n B3LYP\n 5\n 6\n 6\n 4\n 0\n \n \n 1\n 4.239046\n -2.649568\n -1.372306\n 6\n \n \n 2\n 3.152744\n -1.770172\n -1.351270\n 6\n \n \n 3\n 5.461317\n -2.279294\n -0.816306\n 6\n \n \n 4\n 3.267017\n -0.483802\n -0.760531\n 6\n \n \n 5\n 5.636709\n -0.992325\n -0.229780\n 6\n \n \n 6\n 4.530296\n -0.078834\n -0.207932\n 6\n \n \n 7\n 6.875881\n -0.581226\n 0.322321\n 6\n \n \n 8\n 4.682410\n 1.235461\n 0.328734\n 6\n \n \n 9\n 2.166339\n 0.396682\n -0.688272\n 6\n \n \n 10\n 7.012234\n 0.690135\n 0.867678\n 6\n \n \n 11\n 5.938788\n 1.589472\n 0.869494\n 6\n \n \n 12\n 3.550487\n 2.158620\n 0.297569\n 6\n \n \n 13\n -3.308642\n -3.761687\n 0.678574\n 6\n \n \n 14\n -3.741094\n -5.069298\n 0.867965\n 6\n \n \n 15\n -4.210982\n -2.727932\n 0.337655\n 6\n \n \n 16\n -5.102114\n -5.394967\n 0.722559\n 6\n \n \n 17\n 2.249923\n 1.685532\n -0.107285\n 6\n \n \n 18\n 3.713832\n 3.534184\n 0.591175\n 6\n \n \n 19\n 1.103806\n 2.578837\n -0.013628\n 6\n \n \n 20\n 2.664239\n 4.417039\n 0.465923\n 6\n \n \n 21\n -5.591791\n -3.064276\n 0.192587\n 6\n \n \n 22\n -3.786730\n -1.336833\n 0.130118\n 6\n \n \n 23\n -6.010680\n -4.400205\n 0.389188\n 6\n \n \n 24\n -6.549406\n -2.038594\n -0.152282\n 6\n \n \n 25\n -2.462419\n -0.922356\n 0.244683\n 6\n \n \n 26\n -2.065474\n 0.421187\n 0.034641\n 6\n \n \n 27\n -4.789189\n -0.343935\n -0.212998\n 6\n \n \n 28\n -0.711356\n 0.821889\n 0.131242\n 6\n \n \n 29\n -0.293955\n 2.139281\n -0.085547\n 6\n \n \n 30\n -3.070585\n 1.405008\n -0.288606\n 6\n \n \n 31\n 1.352910\n 3.965252\n 0.161299\n 6\n \n \n 32\n -1.333831\n 3.140029\n -0.291495\n 6\n \n \n 33\n 0.288610\n 4.926542\n 0.008588\n 6\n \n \n 34\n -6.168673\n -0.748249\n -0.343702\n 6\n \n \n 35\n -4.413474\n 0.983557\n -0.407179\n 6\n \n \n 36\n -2.665943\n 2.751140\n -0.419138\n 6\n \n \n 37\n -0.982500\n 4.536147\n -0.271560\n 6\n \n \n 38\n 4.126879\n -3.630530\n -1.823172\n 1\n \n \n 39\n 2.200244\n -2.067433\n -1.779776\n 1\n \n \n 40\n 6.302071\n -2.966175\n -0.830805\n 1\n \n \n 41\n 7.714350\n -1.271039\n 0.313218\n 1\n \n \n 42\n 1.245312\n 0.083654\n -1.160855\n 1\n \n \n 43\n 7.960795\n 0.994768\n 1.298519\n 1\n \n \n 44\n 6.084064\n 2.565037\n 1.316715\n 1\n \n \n 45\n -2.254258\n -3.542054\n 0.799171\n 1\n \n \n 46\n -3.023844\n -5.840641\n 1.129734\n 1\n \n \n 47\n -5.437581\n -6.416259\n 0.870823\n 1\n \n \n 48\n 4.691300\n 3.917838\n 0.855661\n 1\n \n \n 49\n 2.824768\n 5.480207\n 0.617734\n 1\n \n \n 50\n -7.064644\n -4.637531\n 0.274534\n 1\n \n \n 51\n -7.591295\n -2.328003\n -0.254655\n 1\n \n \n 52\n -1.684829\n -1.635624\n 0.495307\n 1\n \n \n 53\n 0.007161\n 0.069425\n 0.428772\n 1\n \n \n 54\n 0.540078\n 5.979642\n 0.092957\n 1\n \n \n 55\n -6.899893\n 0.012384\n -0.601495\n 1\n \n \n 56\n -5.175879\n 1.718447\n -0.652885\n 1\n \n \n 57\n -3.422702\n 3.514159\n -0.582867\n 1\n \n \n 58\n -1.769845\n 5.267288\n -0.428808\n 1\n \n \n \n \n 24.0\n 0.0216\n A\n \n \n 26.0\n 0.0698\n A\n \n \n 36.0\n 0.0273\n A\n \n \n 55.0\n 0.2816\n A\n \n \n 66.0\n 0.3567\n A\n \n \n 89.0\n 0.151\n A\n \n \n 102.0\n 0.4559\n A\n \n \n 125.0\n 0.0639\n A\n \n \n 141.0\n 0.0979\n A\n \n \n 160.0\n 0.4929\n A\n \n \n 186.0\n 2.287\n A\n \n \n 196.0\n 0.5911\n A\n \n \n 208.0\n 0.2624\n A\n \n \n 219.0\n 0.1699\n A\n \n \n 230.0\n 0.9399\n A\n \n \n 246.0\n 1.627\n A\n \n \n 276.0\n 1.041\n A\n \n \n 295.0\n 0.6764\n A\n \n \n 315.0\n 1.357\n A\n \n \n 333.0\n 1.79\n A\n \n \n 339.0\n 1.7\n A\n \n \n 359.0\n 0.5162\n A\n \n \n 385.0\n 0.4125\n A\n \n \n 408.0\n 0.4005\n A\n \n \n 421.0\n 2.085\n A\n \n \n 424.0\n 2.121\n A\n \n \n 439.0\n 2.012\n A\n \n \n 449.0\n 2.136\n A\n \n \n 467.0\n 3.264\n A\n \n \n 474.0\n 0.8935\n A\n \n \n 476.0\n 0.2316\n A\n \n \n 489.0\n 0.4221\n A\n \n \n 494.0\n 3.873\n A\n \n \n 500.0\n 1.642\n A\n \n \n 512.0\n 0.6288\n A\n \n \n 529.0\n 1.893\n A\n \n \n 532.0\n 4.478\n A\n \n \n 541.0\n 0.9652\n A\n \n \n 547.0\n 4.613\n A\n \n \n 556.0\n 5.736\n A\n \n \n 562.0\n 0.8638\n A\n \n \n 574.0\n 2.39\n A\n \n \n 597.0\n 0.2562\n A\n \n \n 617.0\n 5.069\n A\n \n \n 628.0\n 7.871\n A\n \n \n 631.0\n 1.871\n A\n \n \n 637.0\n 1.277\n A\n \n \n 656.0\n 4.765\n A\n \n \n 673.0\n 0.7237\n A\n \n \n 705.0\n 5.52\n A\n \n \n 710.0\n 4.233\n A\n \n \n 723.0\n 1.112\n A\n \n \n 735.0\n 1.992\n A\n \n \n 740.0\n 3.011\n A\n \n \n 745.0\n 38.8\n A\n \n \n 746.0\n 5.461\n A\n \n \n 751.0\n 23.5\n A\n \n \n 756.0\n 7.22\n A\n \n \n 776.0\n 1.127\n A\n \n \n 778.0\n 1.272\n A\n \n \n 782.0\n 3.475\n A\n \n \n 786.0\n 18.83\n A\n \n \n 791.0\n 1.105\n A\n \n \n 803.0\n 0.8727\n A\n \n \n 805.0\n 13.89\n A\n \n \n 814.0\n 55.06\n A\n \n \n 828.0\n 11.14\n A\n \n \n 835.0\n 17.8\n A\n \n \n 841.0\n 2.237\n A\n \n \n 852.0\n 17.62\n A\n \n \n 859.0\n 0.0899\n A\n \n \n 869.0\n 0.8044\n A\n \n \n 874.0\n 2.918\n A\n \n \n 876.0\n 7.686\n A\n \n \n 882.0\n 20.96\n A\n \n \n 890.0\n 20.39\n A\n \n \n 911.0\n 48.64\n A\n \n \n 919.0\n 0.6206\n A\n \n \n 936.0\n 2.92\n A\n \n \n 940.0\n 0.7631\n A\n \n \n 946.0\n 17.35\n A\n \n \n 959.0\n 0.097\n A\n \n \n 966.0\n 0.6455\n A\n \n \n 969.0\n 0.5471\n A\n \n \n 970.0\n 0.5366\n A\n \n \n 978.0\n 0.6206\n A\n \n \n 982.0\n 0.0028\n A\n \n \n 1007.0\n 1.004\n A\n \n \n 1038.0\n 2.878\n A\n \n \n 1040.0\n 1.227\n A\n \n \n 1052.0\n 0.626\n A\n \n \n 1075.0\n 2.037\n A\n \n \n 1095.0\n 1.21\n A\n \n \n 1112.0\n 1.901\n A\n \n \n 1131.0\n 2.536\n A\n \n \n 1141.0\n 2.001\n A\n \n \n 1151.0\n 2.801\n A\n \n \n 1155.0\n 1.623\n A\n \n \n 1168.0\n 1.147\n A\n \n \n 1170.0\n 7.884\n A\n \n \n 1181.0\n 3.755\n A\n \n \n 1185.0\n 2.186\n A\n \n \n 1194.0\n 0.8899\n A\n \n \n 1195.0\n 3.317\n A\n \n \n 1203.0\n 0.4471\n A\n \n \n 1214.0\n 0.8717\n A\n \n \n 1217.0\n 2.355\n A\n \n \n 1222.0\n 1.121\n A\n \n \n 1227.0\n 3.848\n A\n \n \n 1241.0\n 3.836\n A\n \n \n 1257.0\n 5.141\n A\n \n \n 1277.0\n 0.8308\n A\n \n \n 1280.0\n 0.192\n A\n \n \n 1289.0\n 0.484\n A\n \n \n 1295.0\n 1.536\n A\n \n \n 1305.0\n 9.52\n A\n \n \n 1319.0\n 3.015\n A\n \n \n 1322.0\n 0.5499\n A\n \n \n 1330.0\n 2.003\n A\n \n \n 1338.0\n 2.475\n A\n \n \n 1341.0\n 8.095\n A\n \n \n 1367.0\n 1.724\n A\n \n \n 1377.0\n 1.224\n A\n \n \n 1384.0\n 0.0606\n A\n \n \n 1385.0\n 2.78\n A\n \n \n 1401.0\n 3.781\n A\n \n \n 1410.0\n 0.5849\n A\n \n \n 1412.0\n 0.9109\n A\n \n \n 1426.0\n 1.222\n A\n \n \n 1433.0\n 0.0335\n A\n \n \n 1443.0\n 7.717\n A\n \n \n 1451.0\n 11.28\n A\n \n \n 1473.0\n 7.935\n A\n \n \n 1483.0\n 8.639\n A\n \n \n 1488.0\n 2.087\n A\n \n \n 1509.0\n 7.676\n A\n \n \n 1514.0\n 1.72\n A\n \n \n 1518.0\n 17.54\n A\n \n \n 1530.0\n 5.828\n A\n \n \n 1534.0\n 1.569\n A\n \n \n 1545.0\n 1.39\n A\n \n \n 1550.0\n 10.9\n A\n \n \n 1563.0\n 0.3787\n A\n \n \n 1583.0\n 0.0939\n A\n \n \n 1594.0\n 1.964\n A\n \n \n 1602.0\n 0.2315\n A\n \n \n 1605.0\n 4.435\n A\n \n \n 3045.0\n 1.052\n A\n \n \n 3047.0\n 4.452\n A\n \n \n 3049.0\n 17.81\n A\n \n \n 3050.0\n 12.92\n A\n \n \n 3050.0\n 5.096\n A\n \n \n 3051.0\n 1.578\n A\n \n \n 3053.0\n 3.888\n A\n \n \n 3057.0\n 13.23\n A\n \n \n 3060.0\n 6.323\n A\n \n \n 3061.0\n 10.42\n A\n \n \n 3068.0\n 9.826\n A\n \n \n 3070.0\n 60.72\n A\n \n \n 3071.0\n 61.91\n A\n \n \n 3071.0\n 42.95\n A\n \n \n 3079.0\n 41.8\n A\n \n \n 3079.0\n 39.46\n A\n \n \n 3086.0\n 4.566\n A\n \n \n 3091.0\n 13.94\n A\n \n \n 3092.0\n 15.3\n A\n \n \n 3100.0\n 41.34\n A\n \n \n 3107.0\n 1.331\n A\n \n \n \n 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\n\n"},{"idBenzenoid":21,"inchi":"1S/C37H58/c1-3-12-27-22(8-1)16-17-31-29-14-5-6-15-30(29)33-21-32-26(20-34(33)36(27)31)19-25-11-7-10-24-18-23-9-2-4-13-28(23)37(32)35(24)25/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1C3CCCCC3C3CC4C(CC5CCCC6CC7CCCCC7C4C65)CC3C21","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S][C][Ring1][#Branch2][Ring1][=C][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring2][C][Ring2][Ring1][=N]","label":"2-12-18-19-20-21-28-31-38","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7143,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne 1_6 2_7\ne 3_6 2_7\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne -1_9 -1_10\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -3.910529 3.408178 0.096514 \nC -2.670333 2.710894 0.158993 \nC -3.954838 4.785872 -0.121728 \nC -2.622179 1.323787 0.343563 \nC -1.428646 3.449777 0.038176 \nC -1.404526 0.613277 0.245109 \nC -2.776883 5.514675 -0.261195 \nC -1.501582 4.880479 -0.163338 \nC -0.314236 5.613320 -0.265831 \nC -0.174206 2.788962 0.125056 \nC 0.939879 5.017864 -0.017461 \nC -2.685660 -3.390676 -0.630894 \nC -3.810643 -4.196292 -0.675030 \nC -1.463084 -3.841933 -0.050674 \nC -3.782252 -5.504487 -0.140624 \nC -1.398319 -0.801172 0.254392 \nC -0.166139 1.327909 0.063372 \nC -0.259128 -1.565131 -0.014348 \nC 1.022356 3.604180 0.264665 \nC 0.970670 0.549506 -0.217800 \nC 2.121710 5.816777 0.030080 \nC 2.267945 3.120039 0.758606 \nC 3.328870 5.284459 0.429405 \nC -1.417003 -5.211919 0.381014 \nC -0.255822 -3.034968 0.027912 \nC -2.596354 -6.003821 0.360800 \nC -0.166691 -5.773345 0.769775 \nC 0.971206 -0.852907 -0.242888 \nC 0.982209 -3.691311 0.203550 \nC 2.218346 -1.601378 -0.413296 \nC 3.388520 3.930634 0.837433 \nC 0.991853 -5.059225 0.621029 \nC 2.238494 -2.988597 -0.089214 \nC 3.419475 -0.981513 -0.831135 \nC 3.471764 -3.679663 -0.158495 \nC 4.614965 -1.683895 -0.897344 \nC 4.643353 -3.043373 -0.546763 \nH -4.829559 2.841147 0.208899 \nH -4.913329 5.291399 -0.182124 \nH -3.546656 0.771309 0.487169 \nH -2.809946 6.586357 -0.431719 \nH -0.360688 6.678816 -0.473796 \nH -2.723870 -2.419067 -1.103998 \nH -4.716876 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3.972 0.0828 0.9259 38.07 1.071 2.089 34.11 0.8594 5.668 5.486 1.203 15.0 2.735 13.07 13.6 12.41 3.494 0.8409 1.267 0.7159 0.937 0.1726 0.1592 0.6914 1.155 2.291 5.095 0.48 6.264 1.096 0.2071 2.872 0.2764 1.176 0.3253 1.032 0.343 0.2037 2.517 1.388 1.019 0.4219 2.82 2.104 3.85 3.459 2.447 0.8885 2.376 1.252 1.203 1.393 0.8927 1.85 2.887 0.6576 11.34 3.075 1.372 3.594 1.095 2.312 5.617 1.023 4.402 2.805 7.706 27.09 1.428 0.6445 12.06 2.613 18.84 11.75 0.2299 1.857 1.279 0.0614 2.547 3.727 1.529 6.285 2.225 3.315 1.787 0.5339 0.6784 1.987 6.296 8.65 3.415 7.323 3.876 21.97 9.739 27.88 29.67 61.95 77.13 31.37 10.33 12.87 5.214 53.05 5.363 6.479 3.794","zeroPointEnergy":0.462883,"finalEnergy":-1422.327111,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 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1.098\n A'\n \n \n 1533.0\n 6.558\n A'\n \n \n 1537.0\n 1.977\n A'\n \n \n 1540.0\n 3.725\n A'\n \n \n 1567.0\n 2.156\n A'\n \n \n 1580.0\n 3.693\n A'\n \n \n 1582.0\n 0.1663\n A'\n \n \n 1585.0\n 1.448\n A'\n \n \n 1596.0\n 0.9524\n A'\n \n \n 1599.0\n 0.7619\n A'\n \n \n 3047.0\n 0.3264\n A'\n \n \n 3050.0\n 2.822\n A'\n \n \n 3050.0\n 6.399\n A'\n \n \n 3050.0\n 0.5258\n A'\n \n \n 3054.0\n 6.507\n A'\n \n \n 3060.0\n 12.14\n A'\n \n \n 3061.0\n 3.424\n A'\n \n \n 3062.0\n 12.94\n A'\n \n \n 3068.0\n 23.26\n A'\n \n \n 3069.0\n 15.3\n A'\n \n \n 3072.0\n 10.57\n A'\n \n \n 3074.0\n 34.94\n A'\n \n \n 3077.0\n 45.08\n A'\n \n \n 3079.0\n 43.78\n A'\n \n \n 3082.0\n 22.06\n A'\n \n \n 3083.0\n 2.888\n A'\n \n \n 3090.0\n 24.24\n A'\n \n \n 3091.0\n 38.41\n A'\n \n \n 3095.0\n 48.05\n A'\n \n \n 3105.0\n 27.33\n A'\n \n \n 3125.0\n 10.27\n A'\n \n \n \n \n\n"},{"idBenzenoid":23,"inchi":"1S/C34H24/c1-4-10-24-21(7-1)13-16-28-27(24)19-20-31-32-25-11-5-2-8-22(25)14-17-29(32)30-18-15-23-9-3-6-12-26(23)33(30)34(28)31/h1-2,4-5,7-8,10-11,13-20H,3,6,9,12H2","smiles":"c1ccc2c(c1)ccc1c2ccc2c3c4ccccc4ccc3c3ccc4c(c3c12)CCCC4","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][#Branch2][=C][C][=C][C][=C][Branch1][O][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][C][C][C][Ring1][Branch2]","label":"3-9-11-12-19-20-30-31","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.6,"graphFile":"p DIMACS 34 41 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -5.480378 0.137574 -1.385977 \nC -4.123161 0.088448 -1.114305 \nC -6.375509 -0.745226 -0.741021 \nC -3.582374 -0.845074 -0.183246 \nC -5.879053 -1.707933 0.117284 \nC -4.488030 -1.803840 0.385259 \nC -3.963372 -2.875784 1.168165 \nC -2.168643 -0.935333 0.139175 \nC -2.612131 -3.064859 1.275678 \nC -1.674493 1.523526 -0.047302 \nC -0.799647 2.582865 -0.044023 \nC -1.224835 0.171725 -0.003348 \nC 0.594125 2.388052 0.134729 \nC -1.681496 -2.130364 0.719255 \nC 0.176252 -0.068626 0.091647 \nC -0.256367 -2.427961 0.627970 \nC 1.511232 3.514820 0.254821 \nC 1.070615 1.053396 0.298749 \nC 1.134770 4.849123 -0.046825 \nC 2.850237 3.279169 0.694467 \nC 2.031800 5.898171 0.086486 \nC 0.630675 -1.458284 0.102033 \nC 2.407494 0.880449 0.809638 \nC 0.244067 -3.736399 0.926492 \nC 1.903625 -1.904776 -0.437413 \nC 1.523790 -4.104324 0.608207 \nC 3.747185 4.367969 0.832386 \nC 3.246643 1.938526 1.008926 \nC 3.348817 5.659990 0.534935 \nC 2.676805 -1.127475 -1.347635 \nC 2.365965 -3.229614 -0.140555 \nC 3.871766 -1.596945 -1.861915 \nC 3.615486 -3.672786 -0.652563 \nC 4.364314 -2.870752 -1.491523 \nH -5.856136 0.849057 -2.114470 \nH -3.455639 0.738668 -1.664449 \nH -7.439343 -0.687765 -0.947090 \nH -6.546106 -2.429510 0.580558 \nH -4.655611 -3.574497 1.628533 \nH -2.244404 -3.928551 1.815060 \nH -2.734419 1.730731 -0.022086 \nH -1.203076 3.587549 -0.077155 \nH 0.136209 5.060353 -0.411038 \nH 1.719970 6.908201 -0.159831 \nH 2.740947 -0.112316 1.074425 \nH 2.310060 -0.157622 -1.657171 \nH -0.407297 -4.464191 1.392875 \nH 1.887653 -5.097469 0.854761 \nH 4.759029 4.168812 1.174135 \nH 4.238921 1.774961 1.419302 \nH 4.044201 6.486500 0.640194 \nH 4.431239 -0.986165 -2.563206 \nH 3.956450 -4.671360 -0.393979 \nH 5.311178 -3.222834 -1.888021 \n","weight":428.52396,"diameter":5,"frequencies":"35.0 37.0 50.0 68.0 74.0 98.0 111.0 128.0 166.0 174.0 195.0 197.0 210.0 245.0 258.0 271.0 291.0 295.0 330.0 364.0 385.0 405.0 419.0 428.0 440.0 455.0 478.0 485.0 499.0 501.0 509.0 516.0 527.0 541.0 548.0 549.0 563.0 567.0 591.0 611.0 630.0 639.0 641.0 665.0 676.0 688.0 691.0 728.0 733.0 747.0 752.0 757.0 770.0 772.0 781.0 793.0 804.0 809.0 816.0 822.0 829.0 836.0 850.0 862.0 869.0 872.0 875.0 890.0 908.0 940.0 941.0 948.0 955.0 961.0 966.0 972.0 975.0 983.0 986.0 997.0 1016.0 1025.0 1032.0 1034.0 1060.0 1083.0 1109.0 1124.0 1144.0 1153.0 1159.0 1161.0 1164.0 1168.0 1174.0 1186.0 1198.0 1211.0 1220.0 1225.0 1230.0 1238.0 1252.0 1262.0 1270.0 1285.0 1315.0 1316.0 1328.0 1334.0 1339.0 1346.0 1348.0 1359.0 1385.0 1398.0 1415.0 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10.39 6.718 2.722 4.003 0.0603 5.888 0.8931 7.473 11.74 13.81 1.736 1.374 3.406 0.3604 0.5971 0.5345 5.411 3.789 2.722 1.236 0.4335 0.6914 1.348 1.952 2.38 6.887 9.717 14.17 17.14 19.33 21.07 35.3 80.69 15.12 25.95 1.007 32.7 3.986 12.8 39.3 12.93 5.915","zeroPointEnergy":0.434056,"finalEnergy":-1307.433462,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H24/c1-4-10-24-21(7-1)13-16-28-27(24)19-20-31-32-25-11-5-2-8-22(25)14-17-29(32)30-18-15-23-9-3-6-12-26(23)33(30)34(28)31/h1-2,4-5,7-8,10-11,13-20H,3,6,9,12H2\n \n 428.52396\n -1307.433462\n 0.434056\n C34H20\n 0\n C1\n B3LYP\n 0\n 8\n 0\n 12\n 0\n \n \n 1\n -5.480378\n 0.137574\n -1.385977\n 6\n \n \n 2\n -4.123161\n 0.088448\n -1.114305\n 6\n \n \n 3\n -6.375509\n -0.745226\n -0.741021\n 6\n \n \n 4\n -3.582374\n -0.845074\n -0.183246\n 6\n \n \n 5\n -5.879053\n -1.707933\n 0.117284\n 6\n \n \n 6\n -4.488030\n -1.803840\n 0.385259\n 6\n \n \n 7\n -3.963372\n -2.875784\n 1.168165\n 6\n \n \n 8\n -2.168643\n -0.935333\n 0.139175\n 6\n \n \n 9\n -2.612131\n -3.064859\n 1.275678\n 6\n \n \n 10\n -1.674493\n 1.523526\n -0.047302\n 6\n \n \n 11\n -0.799647\n 2.582865\n -0.044023\n 6\n \n \n 12\n -1.224835\n 0.171725\n -0.003348\n 6\n \n \n 13\n 0.594125\n 2.388052\n 0.134729\n 6\n \n \n 14\n -1.681496\n -2.130364\n 0.719255\n 6\n \n \n 15\n 0.176252\n -0.068626\n 0.091647\n 6\n \n \n 16\n -0.256367\n -2.427961\n 0.627970\n 6\n \n \n 17\n 1.511232\n 3.514820\n 0.254821\n 6\n \n \n 18\n 1.070615\n 1.053396\n 0.298749\n 6\n \n \n 19\n 1.134770\n 4.849123\n -0.046825\n 6\n \n \n 20\n 2.850237\n 3.279169\n 0.694467\n 6\n \n \n 21\n 2.031800\n 5.898171\n 0.086486\n 6\n \n \n 22\n 0.630675\n -1.458284\n 0.102033\n 6\n \n \n 23\n 2.407494\n 0.880449\n 0.809638\n 6\n \n \n 24\n 0.244067\n -3.736399\n 0.926492\n 6\n \n \n 25\n 1.903625\n -1.904776\n -0.437413\n 6\n \n \n 26\n 1.523790\n -4.104324\n 0.608207\n 6\n \n \n 27\n 3.747185\n 4.367969\n 0.832386\n 6\n \n \n 28\n 3.246643\n 1.938526\n 1.008926\n 6\n \n \n 29\n 3.348817\n 5.659990\n 0.534935\n 6\n \n \n 30\n 2.676805\n -1.127475\n -1.347635\n 6\n \n \n 31\n 2.365965\n -3.229614\n -0.140555\n 6\n \n \n 32\n 3.871766\n -1.596945\n -1.861915\n 6\n \n \n 33\n 3.615486\n -3.672786\n -0.652563\n 6\n \n \n 34\n 4.364314\n -2.870752\n -1.491523\n 6\n \n \n 35\n -5.856136\n 0.849057\n -2.114470\n 1\n \n \n 36\n -3.455639\n 0.738668\n -1.664449\n 1\n \n \n 37\n -7.439343\n -0.687765\n -0.947090\n 1\n \n \n 38\n -6.546106\n -2.429510\n 0.580558\n 1\n \n \n 39\n -4.655611\n -3.574497\n 1.628533\n 1\n \n \n 40\n -2.244404\n -3.928551\n 1.815060\n 1\n \n \n 41\n -2.734419\n 1.730731\n -0.022086\n 1\n \n \n 42\n -1.203076\n 3.587549\n -0.077155\n 1\n \n \n 43\n 0.136209\n 5.060353\n -0.411038\n 1\n \n \n 44\n 1.719970\n 6.908201\n -0.159831\n 1\n \n \n 45\n 2.740947\n -0.112316\n 1.074425\n 1\n \n \n 46\n 2.310060\n -0.157622\n -1.657171\n 1\n \n \n 47\n -0.407297\n -4.464191\n 1.392875\n 1\n \n \n 48\n 1.887653\n -5.097469\n 0.854761\n 1\n \n \n 49\n 4.759029\n 4.168812\n 1.174135\n 1\n \n \n 50\n 4.238921\n 1.774961\n 1.419302\n 1\n \n \n 51\n 4.044201\n 6.486500\n 0.640194\n 1\n \n \n 52\n 4.431239\n -0.986165\n -2.563206\n 1\n \n \n 53\n 3.956450\n -4.671360\n -0.393979\n 1\n \n \n 54\n 5.311178\n -3.222834\n -1.888021\n 1\n \n \n \n \n 35.0\n 0.1429\n A\n \n \n 37.0\n 0.0183\n A\n \n \n 50.0\n 0.1551\n A\n \n \n 68.0\n 0.23\n A\n \n \n 74.0\n 0.0062\n A\n \n \n 98.0\n 0.1386\n A\n \n \n 111.0\n 0.1226\n A\n \n \n 128.0\n 0.3942\n A\n \n \n 166.0\n 0.9495\n A\n \n \n 174.0\n 0.1132\n A\n \n \n 195.0\n 0.6681\n A\n \n \n 197.0\n 0.0223\n A\n \n \n 210.0\n 0.7383\n A\n \n \n 245.0\n 0.8984\n A\n \n \n 258.0\n 3.521\n A\n \n \n 271.0\n 0.5772\n A\n \n \n 291.0\n 0.493\n A\n \n \n 295.0\n 1.14\n A\n \n \n 330.0\n 0.4461\n A\n \n \n 364.0\n 0.2571\n A\n \n \n 385.0\n 0.2211\n A\n \n \n 405.0\n 2.324\n A\n \n \n 419.0\n 0.6247\n A\n \n 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\n 874.0\n 14.99\n A\n \n \n 876.0\n 22.86\n A\n \n \n 883.0\n 65.35\n A\n \n \n 905.0\n 5.091\n A\n \n \n 912.0\n 0.6782\n A\n \n \n 923.0\n 4.501\n A\n \n \n 948.0\n 0.9368\n A\n \n \n 951.0\n 6.986\n A\n \n \n 952.0\n 3.256\n A\n \n \n 961.0\n 0.6709\n A\n \n \n 964.0\n 0.6324\n A\n \n \n 973.0\n 4.279\n A\n \n \n 984.0\n 0.012\n A\n \n \n 986.0\n 0.4237\n A\n \n \n 992.0\n 0.1621\n A\n \n \n 1001.0\n 0.7884\n A\n \n \n 1009.0\n 2.721\n A\n \n \n 1010.0\n 0.167\n A\n \n \n 1030.0\n 0.1291\n A\n \n \n 1042.0\n 3.575\n A\n \n \n 1077.0\n 1.388\n A\n \n \n 1093.0\n 1.343\n A\n \n \n 1117.0\n 0.1132\n A\n \n \n 1127.0\n 4.307\n A\n \n \n 1130.0\n 0.9073\n A\n \n \n 1149.0\n 0.6303\n A\n \n \n 1155.0\n 0.2165\n A\n \n \n 1160.0\n 3.545\n A\n \n \n 1163.0\n 0.7173\n A\n \n \n 1169.0\n 3.445\n A\n \n \n 1178.0\n 0.5637\n A\n \n \n 1190.0\n 1.03\n A\n \n \n 1196.0\n 6.323\n A\n \n \n 1199.0\n 0.0754\n A\n \n \n 1203.0\n 0.718\n A\n \n \n 1208.0\n 5.867\n A\n \n \n 1219.0\n 3.377\n A\n \n \n 1241.0\n 6.372\n A\n \n \n 1252.0\n 0.2784\n A\n \n \n 1256.0\n 3.527\n A\n \n \n 1274.0\n 2.744\n A\n \n \n 1277.0\n 1.96\n A\n \n \n 1281.0\n 0.7058\n A\n \n \n 1289.0\n 4.73\n A\n \n \n 1295.0\n 0.4576\n A\n \n \n 1316.0\n 1.802\n A\n \n \n 1325.0\n 0.797\n A\n \n \n 1338.0\n 0.4899\n A\n \n \n 1339.0\n 0.4596\n A\n \n \n 1349.0\n 5.309\n A\n \n \n 1354.0\n 0.8847\n A\n \n \n 1368.0\n 1.076\n A\n \n \n 1378.0\n 0.2228\n A\n \n \n 1386.0\n 0.9591\n A\n \n \n 1405.0\n 11.44\n A\n \n \n 1410.0\n 1.704\n A\n \n \n 1414.0\n 2.497\n A\n \n \n 1420.0\n 4.442\n A\n \n \n 1435.0\n 9.665\n A\n \n \n 1439.0\n 0.934\n A\n \n \n 1459.0\n 7.536\n A\n \n \n 1464.0\n 6.729\n A\n \n \n 1469.0\n 0.1961\n A\n \n \n 1482.0\n 27.53\n A\n \n \n 1503.0\n 2.194\n A\n \n \n 1520.0\n 1.724\n A\n \n \n 1524.0\n 1.459\n A\n \n \n 1528.0\n 3.649\n A\n \n \n 1534.0\n 0.6631\n A\n \n \n 1542.0\n 6.412\n A\n \n \n 1556.0\n 3.349\n A\n \n \n 1573.0\n 1.787\n A\n \n \n 1583.0\n 2.158\n A\n \n \n 1589.0\n 2.0\n A\n \n \n 1591.0\n 6.954\n A\n \n \n 1606.0\n 2.257\n A\n \n \n 3046.0\n 5.571\n A\n \n \n 3048.0\n 6.853\n A\n \n \n 3049.0\n 0.5973\n A\n \n \n 3050.0\n 5.646\n A\n \n \n 3051.0\n 4.237\n A\n \n \n 3052.0\n 1.699\n A\n \n \n 3054.0\n 6.043\n A\n \n \n 3055.0\n 18.85\n A\n \n \n 3057.0\n 25.9\n A\n \n \n 3061.0\n 6.951\n A\n \n \n 3062.0\n 22.14\n A\n \n \n 3068.0\n 33.43\n A\n \n \n 3071.0\n 53.87\n A\n \n \n 3072.0\n 4.074\n A\n \n \n 3081.0\n 73.89\n A\n \n \n 3083.0\n 71.3\n A\n \n \n 3097.0\n 28.43\n A\n \n \n 3107.0\n 6.229\n A\n \n \n 3110.0\n 3.278\n A\n \n \n 3121.0\n 6.379\n A\n \n \n 3128.0\n 8.633\n A\n \n \n \n \n\n"},{"idBenzenoid":25,"inchi":"1S/C37H58/c1-4-10-28-22(7-1)13-15-24-17-18-31-32(34(24)28)21-27-19-26-16-14-23-8-2-5-11-29(23)35(26)37-30-12-6-3-9-25(30)20-33(31)36(27)37/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1CCC3C(CC4CC5CCC6CCCCC6C5C5C6CCCCC6CC3C45)C12","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][Branch2][Ring2][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][=N][Ring2][Ring2][C]","label":"2-12-18-19-20-21-27-29-38","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5714,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \n","geometry":"C 2.440854 -3.251420 -1.232125 \nC 1.792171 -2.015412 -0.880740 \nC 3.754540 -3.466284 -0.942495 \nC 0.399179 -1.887043 -1.023483 \nC 2.560137 -0.935715 -0.333751 \nC -0.274878 -0.730694 -0.595862 \nC 4.491982 -2.511202 -0.164619 \nC 3.881930 -1.259834 0.190305 \nC 5.783513 -2.829922 0.325432 \nC 4.561367 -0.454611 1.147591 \nC 1.926853 0.373703 -0.266765 \nC 6.442947 -1.989755 1.205770 \nC 5.806418 -0.807183 1.641632 \nC -4.151015 -1.991885 0.633816 \nC -4.966463 -3.103031 0.780443 \nC -4.667881 -0.730630 0.219544 \nC -6.352096 -3.015317 0.529576 \nC -1.684560 -0.690345 -0.519743 \nC 0.502558 0.437612 -0.264032 \nC -2.401547 0.457545 -0.111520 \nC 2.656221 1.631913 -0.295311 \nC -0.200212 1.668165 0.006402 \nC 4.002555 1.755013 -0.740847 \nC 4.652736 2.975820 -0.752510 \nC 1.954197 2.842750 0.026174 \nC 3.989652 4.148886 -0.315472 \nC -6.095853 -0.629851 0.077104 \nC -3.853024 0.464622 0.035033 \nC -6.902952 -1.789630 0.202626 \nC -6.703730 0.652184 -0.118857 \nC -1.664872 1.683085 0.035403 \nC -4.518079 1.721941 -0.002422 \nC 0.554255 2.818136 0.228603 \nC -2.385811 2.901830 0.121806 \nC 2.663670 4.080444 0.055558 \nC -5.946945 1.787045 -0.097480 \nC -3.758589 2.924936 0.045971 \nH 1.848924 -4.013125 -1.731003 \nH 4.243376 -4.393700 -1.225898 \nH -0.174039 -2.730969 -1.397265 \nH 6.234856 -3.769917 0.020404 \nH 4.086042 0.445537 1.512827 \nH 4.524910 0.876629 -1.093996 \nH 7.426082 -2.251189 1.583489 \nH 6.289632 -0.173294 2.378300 \nH -3.105560 -2.079736 0.894954 \nH -4.535699 -4.043004 1.110737 \nH -6.982101 -3.893054 0.630291 \nH -2.223373 -1.569390 -0.846518 \nH 5.676066 3.035936 -1.108761 \nH 4.515145 5.098355 -0.306726 \nH -7.975776 -1.688836 0.064094 \nH -7.782885 0.703753 -0.228778 \nH 0.076437 3.750968 0.502581 \nH -1.853472 3.842246 0.184808 \nH 2.122246 4.978482 0.339467 \nH -6.411343 2.765831 -0.173202 \nH -4.288699 3.872613 0.039438 \n","weight":465.56412,"diameter":6,"frequencies":"24.0 27.0 60.0 71.0 76.0 90.0 98.0 104.0 144.0 158.0 166.0 183.0 214.0 224.0 247.0 255.0 265.0 281.0 303.0 319.0 337.0 352.0 373.0 407.0 411.0 423.0 427.0 436.0 456.0 470.0 490.0 499.0 511.0 517.0 525.0 526.0 534.0 542.0 543.0 574.0 581.0 594.0 609.0 614.0 631.0 635.0 639.0 658.0 673.0 685.0 708.0 719.0 736.0 741.0 745.0 748.0 751.0 755.0 767.0 771.0 785.0 789.0 799.0 801.0 802.0 817.0 837.0 841.0 845.0 864.0 867.0 870.0 875.0 878.0 892.0 918.0 939.0 947.0 953.0 955.0 957.0 964.0 969.0 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8.154 15.12 3.324 56.92 28.32 5.278 5.286 4.983 4.687 2.199 11.52 38.99 3.734 0.2257 2.239 1.697 3.231 0.846 1.027 0.1553 0.1029 0.0591 2.86 1.044 1.904 6.61 2.604 2.025 1.239 0.1629 1.081 1.791 1.049 2.092 3.401 1.157 0.5225 0.7926 2.073 1.296 0.9705 1.059 2.283 2.644 2.644 11.98 2.907 1.946 1.297 1.144 1.537 1.364 2.799 0.9152 0.955 3.674 1.808 1.349 0.2604 1.321 1.765 6.15 9.254 1.135 0.758 10.17 5.959 2.54 2.156 3.609 5.958 11.55 6.486 0.8797 2.299 0.9408 0.6685 3.309 1.794 3.191 2.394 3.086 0.2 4.684 0.6314 1.88 2.164 7.048 4.991 9.228 10.16 10.43 12.99 11.77 67.58 37.03 11.34 46.14 78.54 33.17 3.031 26.07 6.434 10.9 5.758","zeroPointEnergy":0.462504,"finalEnergy":-1422.322988,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-4-10-28-22(7-1)13-15-24-17-18-31-32(34(24)28)21-27-19-26-16-14-23-8-2-5-11-29(23)35(26)37-30-12-6-3-9-25(30)20-33(31)36(27)37/h22-37H,1-21H2\n \n 465.56412\n -1422.322988\n 0.462504\n C37H21\n 0\n C1\n B3LYP\n 3\n 6\n 0\n 12\n 0\n \n \n 1\n 2.440854\n -3.251420\n -1.232125\n 6\n \n \n 2\n 1.792171\n -2.015412\n -0.880740\n 6\n \n \n 3\n 3.754540\n -3.466284\n -0.942495\n 6\n \n \n 4\n 0.399179\n -1.887043\n -1.023483\n 6\n \n \n 5\n 2.560137\n -0.935715\n -0.333751\n 6\n \n \n 6\n -0.274878\n -0.730694\n -0.595862\n 6\n \n \n 7\n 4.491982\n -2.511202\n -0.164619\n 6\n \n \n 8\n 3.881930\n -1.259834\n 0.190305\n 6\n \n \n 9\n 5.783513\n -2.829922\n 0.325432\n 6\n \n \n 10\n 4.561367\n -0.454611\n 1.147591\n 6\n \n \n 11\n 1.926853\n 0.373703\n -0.266765\n 6\n \n \n 12\n 6.442947\n -1.989755\n 1.205770\n 6\n \n \n 13\n 5.806418\n -0.807183\n 1.641632\n 6\n \n \n 14\n -4.151015\n -1.991885\n 0.633816\n 6\n \n \n 15\n -4.966463\n -3.103031\n 0.780443\n 6\n \n \n 16\n -4.667881\n -0.730630\n 0.219544\n 6\n \n \n 17\n -6.352096\n -3.015317\n 0.529576\n 6\n \n \n 18\n -1.684560\n -0.690345\n -0.519743\n 6\n \n \n 19\n 0.502558\n 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-1.225898\n 1\n \n \n 40\n -0.174039\n -2.730969\n -1.397265\n 1\n \n \n 41\n 6.234856\n -3.769917\n 0.020404\n 1\n \n \n 42\n 4.086042\n 0.445537\n 1.512827\n 1\n \n \n 43\n 4.524910\n 0.876629\n -1.093996\n 1\n \n \n 44\n 7.426082\n -2.251189\n 1.583489\n 1\n \n \n 45\n 6.289632\n -0.173294\n 2.378300\n 1\n \n \n 46\n -3.105560\n -2.079736\n 0.894954\n 1\n \n \n 47\n -4.535699\n -4.043004\n 1.110737\n 1\n \n \n 48\n -6.982101\n -3.893054\n 0.630291\n 1\n \n \n 49\n -2.223373\n -1.569390\n -0.846518\n 1\n \n \n 50\n 5.676066\n 3.035936\n -1.108761\n 1\n \n \n 51\n 4.515145\n 5.098355\n -0.306726\n 1\n \n \n 52\n -7.975776\n -1.688836\n 0.064094\n 1\n \n \n 53\n -7.782885\n 0.703753\n -0.228778\n 1\n \n \n 54\n 0.076437\n 3.750968\n 0.502581\n 1\n \n \n 55\n -1.853472\n 3.842246\n 0.184808\n 1\n \n \n 56\n 2.122246\n 4.978482\n 0.339467\n 1\n \n \n 57\n -6.411343\n 2.765831\n -0.173202\n 1\n \n \n 58\n -4.288699\n 3.872613\n 0.039438\n 1\n \n \n \n \n 24.0\n 0.0355\n A\n \n \n 27.0\n 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\n\n"},{"idBenzenoid":26,"inchi":"1S/C32H18/c1-3-12-24-20(7-1)15-23-18-27-26-14-6-10-19-9-5-11-22(30(19)26)17-28(27)29-16-21-8-2-4-13-25(21)32(24)31(23)29/h1-18H","smiles":"c1ccc2c(c1)cc1cc3c(cc4cccc5cccc3c54)c3cc4ccccc4c2c13","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][=Branch2][Ring1][#Branch2]","label":"2-11-18-19-20-21-22-28","nbHexagons":8,"nbCarbons":32,"nbHydrogens":18,"irregularity":0.7778,"graphFile":"p DIMACS 32 39 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -3_9 -3_10\ne -5_10 -4_11\ne -3_10 -4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \n","geometry":"C 4.590918 2.319246 -0.023903 \nC 3.657528 1.278900 -0.024694 \nC 5.975362 2.052294 -0.013015 \nC 2.241918 1.538822 -0.053623 \nC 4.113995 -0.079844 -0.008776 \nC 1.293217 0.549308 -0.057103 \nC 6.435934 0.748621 -0.008594 \nC 5.522815 -0.346405 -0.009344 \nC 5.967585 -1.694083 -0.012853 \nC 3.170720 -1.156676 0.002986 \nC 5.049531 -2.729119 -0.025086 \nC -0.628384 2.136212 -0.286965 \nC -2.001717 2.464799 -0.151813 \nC -0.157998 0.849984 -0.100379 \nC -2.417128 3.826153 -0.179124 \nC -2.965381 1.429634 0.093412 \nC -3.718476 4.180632 0.113669 \nC 1.723261 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-0.286965\n 6\n \n \n 13\n -2.001717\n 2.464799\n -0.151813\n 6\n \n \n 14\n -0.157998\n 0.849984\n -0.100379\n 6\n \n \n 15\n -2.417128\n 3.826153\n -0.179124\n 6\n \n \n 16\n -2.965381\n 1.429634\n 0.093412\n 6\n \n \n 17\n -3.718476\n 4.180632\n 0.113669\n 6\n \n \n 18\n 1.723261\n -0.850929\n 0.036291\n 6\n \n \n 19\n -1.126570\n -0.214661\n 0.036276\n 6\n \n \n 20\n 3.666722\n -2.464569\n -0.021925\n 6\n \n \n 21\n 0.772433\n -1.824449\n 0.185674\n 6\n \n \n 22\n -4.274389\n 1.841700\n 0.474894\n 6\n \n \n 23\n -2.524175\n 0.046759\n 0.021378\n 6\n \n \n 24\n -4.642758\n 3.176918\n 0.483091\n 6\n \n \n 25\n -0.643127\n -1.567684\n 0.185361\n 6\n \n \n 26\n -3.443226\n -1.084426\n -0.070301\n 6\n \n \n 27\n -1.543239\n -2.608964\n 0.320916\n 6\n \n \n 28\n -4.802517\n -0.975955\n -0.474553\n 6\n \n \n 29\n -2.939024\n -2.409865\n 0.163760\n 6\n \n \n 30\n -5.642620\n -2.078900\n -0.516254\n 6\n \n \n 31\n -3.828838\n -3.519158\n 0.150829\n 6\n \n \n 32\n -5.164637\n -3.359535\n -0.163254\n 6\n \n \n 33\n 4.239643\n 3.346900\n -0.036133\n 1\n \n \n 34\n 6.679162\n 2.878438\n -0.012142\n 1\n \n \n 35\n 1.947665\n 2.582303\n -0.058372\n 1\n \n \n 36\n 7.501476\n 0.539385\n -0.005510\n 1\n \n \n 37\n 7.033975\n -1.898764\n -0.013229\n 1\n \n \n 38\n 5.390997\n -3.759238\n -0.041034\n 1\n \n \n 39\n 0.056146\n 2.952456\n -0.487152\n 1\n \n \n 40\n -1.674975\n 4.587655\n -0.401643\n 1\n \n \n 41\n -4.021541\n 5.222495\n 0.101745\n 1\n \n \n 42\n 2.985303\n -3.306588\n -0.048656\n 1\n \n \n 43\n 1.065518\n -2.860811\n 0.312527\n 1\n \n \n 44\n -4.986669\n 1.105883\n 0.820657\n 1\n \n \n 45\n -5.644760\n 3.454604\n 0.794331\n 1\n \n \n 46\n -1.174564\n -3.619061\n 0.478429\n 1\n \n \n 47\n -5.185924\n -0.023353\n -0.811527\n 1\n \n \n 48\n -6.670603\n -1.956765\n -0.842250\n 1\n \n \n 49\n -3.426054\n -4.505663\n 0.362165\n 1\n \n \n 50\n -5.832532\n -4.214633\n -0.179187\n 1\n \n \n \n \n 11.0\n 0.0018\n A\n \n \n 39.0\n 0.3262\n A\n \n \n 72.0\n 0.2997\n A\n \n \n 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\n \n 1534.0\n 4.804\n A\n \n \n 1536.0\n 20.03\n A\n \n \n 1545.0\n 1.055\n A\n \n \n 1557.0\n 2.207\n A\n \n \n 1564.0\n 7.329\n A\n \n \n 1574.0\n 2.716\n A\n \n \n 1581.0\n 7.962\n A\n \n \n 1589.0\n 3.23\n A\n \n \n 1591.0\n 0.0988\n A\n \n \n 1602.0\n 7.488\n A\n \n \n 3049.0\n 1.885\n A\n \n \n 3050.0\n 2.133\n A\n \n \n 3050.0\n 3.81\n A\n \n \n 3051.0\n 8.363\n A\n \n \n 3053.0\n 5.336\n A\n \n \n 3059.0\n 6.629\n A\n \n \n 3062.0\n 12.52\n A\n \n \n 3063.0\n 8.943\n A\n \n \n 3066.0\n 35.16\n A\n \n \n 3067.0\n 31.0\n A\n \n \n 3073.0\n 9.226\n A\n \n \n 3079.0\n 69.85\n A\n \n \n 3080.0\n 53.33\n A\n \n \n 3081.0\n 46.23\n A\n \n \n 3083.0\n 27.75\n A\n \n \n 3090.0\n 30.23\n A\n \n \n 3107.0\n 2.821\n A\n \n \n 3121.0\n 22.49\n A\n \n \n \n \n\n"},{"idBenzenoid":27,"inchi":"1S/C33H52/c1-2-8-23-19-30-25(16-22(23)7-1)18-26-17-24-15-14-21-13-12-20-6-3-4-9-27(20)32(21)33(24)29-11-5-10-28(30)31(26)29/h20-33H,1-19H2","smiles":"C1CCC2CC3C(CC2C1)CC1CC2CCC4CCC5CCCCC5C4C2C2CCCC3C12","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][O][C][Ring2][Ring1][=Branch1][Ring1][=Branch1]","label":"3-11-13-18-19-20-21-22","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 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-3.238244 -1.610112 -1.010024 \nC -3.790224 -2.820376 -1.395874 \nC -4.005629 -0.619288 -0.337480 \nC -5.147991 -3.106353 -1.131876 \nC 0.725361 1.744831 -0.075956 \nC -2.054103 0.999274 0.178839 \nC -0.297640 2.705840 -0.121098 \nC -5.408592 -0.875485 -0.176200 \nC -3.461830 0.680921 0.062187 \nC -5.941660 -2.139713 -0.543332 \nC -6.276792 0.174647 0.264611 \nC -1.660253 2.370670 0.044412 \nC -4.403679 1.737552 0.268959 \nC -2.647659 3.405790 0.101101 \nC -5.797454 1.445320 0.412907 \nC -3.963117 3.096269 0.302956 \nH 6.049901 -2.712054 0.552240 \nH 8.382424 -2.060206 0.039703 \nH 3.679146 -2.130467 0.707227 \nH 8.904676 0.259502 -0.704734 \nH 7.094460 1.932476 -0.940411 \nH 4.667768 2.507848 -0.786238 \nH 1.841737 -2.510197 1.406866 \nH -0.493750 -3.010828 1.979354 \nH -2.292056 -1.433770 1.422010 \nH -2.202085 -1.408059 -1.243819 \nH 2.314904 3.102717 -0.594019 \nH -3.175632 -3.548280 -1.915855 \nH -5.569600 -4.063813 -1.420352 \nH -0.035465 3.747047 -0.288191 \nH -7.001218 -2.319314 -0.384045 \nH -7.331840 -0.042977 0.401018 \nH -2.319626 4.438623 0.033942 \nH -6.469153 2.266067 0.647159 \nH -4.705592 3.877788 0.433922 \n","weight":415.50528,"diameter":6,"frequencies":"24.0 42.0 66.0 70.0 76.0 116.0 129.0 134.0 172.0 193.0 200.0 221.0 231.0 248.0 284.0 288.0 314.0 329.0 355.0 378.0 406.0 411.0 421.0 442.0 458.0 467.0 474.0 493.0 494.0 504.0 524.0 528.0 536.0 542.0 553.0 571.0 585.0 596.0 617.0 630.0 639.0 645.0 688.0 705.0 708.0 712.0 731.0 742.0 747.0 749.0 749.0 758.0 769.0 776.0 781.0 790.0 806.0 812.0 820.0 832.0 840.0 845.0 862.0 871.0 880.0 898.0 901.0 906.0 930.0 939.0 947.0 947.0 955.0 966.0 973.0 981.0 985.0 1011.0 1019.0 1034.0 1061.0 1071.0 1100.0 1119.0 1132.0 1141.0 1154.0 1157.0 1159.0 1174.0 1179.0 1183.0 1190.0 1196.0 1212.0 1213.0 1217.0 1248.0 1260.0 1271.0 1275.0 1294.0 1297.0 1300.0 1323.0 1334.0 1335.0 1348.0 1366.0 1369.0 1382.0 1399.0 1409.0 1415.0 1420.0 1432.0 1444.0 1463.0 1471.0 1480.0 1485.0 1497.0 1520.0 1529.0 1537.0 1557.0 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2.711 3.439 5.173 1.677 2.616 6.449 0.2647 33.6 14.7 10.77 32.94 3.38 29.0 75.37 52.29 70.58 20.59 6.679 5.665","zeroPointEnergy":0.414775,"finalEnergy":-1268.722834,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-2-8-23-19-30-25(16-22(23)7-1)18-26-17-24-15-14-21-13-12-20-6-3-4-9-27(20)32(21)33(24)29-11-5-10-28(30)31(26)29/h20-33H,1-19H2\n \n 415.50528\n -1268.722834\n 0.414775\n C33H19\n 0\n C1\n B3LYP\n 4\n 4\n 3\n 8\n 0\n \n \n 1\n 6.278930\n -1.700918\n 0.227136\n 6\n \n \n 2\n 5.213149\n -0.763967\n 0.104773\n 6\n \n \n 3\n 7.579458\n -1.336789\n -0.058675\n 6\n \n \n 4\n 3.869295\n -1.109470\n 0.394647\n 6\n \n \n 5\n 5.514156\n 0.577692\n -0.327729\n 6\n \n \n 6\n 2.821267\n -0.204270\n 0.278646\n 6\n \n \n 7\n 7.877405\n -0.012176\n -0.483646\n 6\n \n \n 8\n 6.870670\n 0.920443\n -0.614998\n 6\n \n \n 9\n 4.453952\n 1.494994\n -0.454512\n 6\n \n \n 10\n 1.074845\n -1.785933\n 1.161040\n 6\n \n \n 11\n -0.253924\n -2.078958\n 1.477521\n 6\n \n \n 12\n 1.422235\n -0.553073\n 0.585064\n 6\n \n \n 13\n -1.272373\n -1.187884\n 1.160601\n 6\n \n \n 14\n 3.123655\n 1.142049\n -0.171304\n 6\n \n \n 15\n 0.380860\n 0.391716\n 0.319865\n 6\n \n \n 16\n 2.070967\n 2.083578\n -0.306828\n 6\n \n \n 17\n -0.994038\n 0.041077\n 0.518484\n 6\n \n \n 18\n -3.238244\n -1.610112\n -1.010024\n 6\n \n \n 19\n -3.790224\n -2.820376\n -1.395874\n 6\n \n \n 20\n -4.005629\n -0.619288\n -0.337480\n 6\n \n \n 21\n -5.147991\n -3.106353\n -1.131876\n 6\n \n \n 22\n 0.725361\n 1.744831\n -0.075956\n 6\n \n \n 23\n -2.054103\n 0.999274\n 0.178839\n 6\n \n \n 24\n -0.297640\n 2.705840\n -0.121098\n 6\n \n \n 25\n -5.408592\n -0.875485\n -0.176200\n 6\n \n \n 26\n -3.461830\n 0.680921\n 0.062187\n 6\n \n \n 27\n -5.941660\n -2.139713\n -0.543332\n 6\n \n \n 28\n -6.276792\n 0.174647\n 0.264611\n 6\n \n \n 29\n -1.660253\n 2.370670\n 0.044412\n 6\n \n \n 30\n -4.403679\n 1.737552\n 0.268959\n 6\n \n \n 31\n -2.647659\n 3.405790\n 0.101101\n 6\n \n \n 32\n -5.797454\n 1.445320\n 0.412907\n 6\n \n \n 33\n -3.963117\n 3.096269\n 0.302956\n 6\n \n \n 34\n 6.049901\n -2.712054\n 0.552240\n 1\n \n \n 35\n 8.382424\n -2.060206\n 0.039703\n 1\n \n \n 36\n 3.679146\n -2.130467\n 0.707227\n 1\n \n \n 37\n 8.904676\n 0.259502\n -0.704734\n 1\n \n \n 38\n 7.094460\n 1.932476\n -0.940411\n 1\n \n \n 39\n 4.667768\n 2.507848\n -0.786238\n 1\n \n \n 40\n 1.841737\n -2.510197\n 1.406866\n 1\n \n \n 41\n -0.493750\n -3.010828\n 1.979354\n 1\n \n \n 42\n -2.292056\n -1.433770\n 1.422010\n 1\n \n \n 43\n -2.202085\n -1.408059\n -1.243819\n 1\n \n \n 44\n 2.314904\n 3.102717\n -0.594019\n 1\n \n \n 45\n -3.175632\n -3.548280\n -1.915855\n 1\n \n \n 46\n -5.569600\n -4.063813\n -1.420352\n 1\n \n \n 47\n -0.035465\n 3.747047\n -0.288191\n 1\n \n \n 48\n -7.001218\n -2.319314\n -0.384045\n 1\n \n \n 49\n -7.331840\n -0.042977\n 0.401018\n 1\n \n \n 50\n -2.319626\n 4.438623\n 0.033942\n 1\n \n \n 51\n -6.469153\n 2.266067\n 0.647159\n 1\n \n \n 52\n -4.705592\n 3.877788\n 0.433922\n 1\n \n \n \n \n 24.0\n 0.0817\n A\n \n \n 42.0\n 0.0118\n A\n \n \n 66.0\n 0.1091\n A\n \n \n 70.0\n 0.241\n A\n \n \n 76.0\n 0.096\n A\n \n \n 116.0\n 0.7304\n A\n \n \n 129.0\n 0.6341\n A\n \n \n 134.0\n 0.3394\n A\n \n \n 172.0\n 1.258\n A\n \n \n 193.0\n 0.1997\n A\n \n \n 200.0\n 0.3604\n A\n \n \n 221.0\n 0.0965\n A\n \n \n 231.0\n 0.6505\n A\n \n \n 248.0\n 0.4667\n A\n \n \n 284.0\n 0.616\n A\n \n \n 288.0\n 1.145\n A\n \n \n 314.0\n 0.9999\n A\n \n \n 329.0\n 0.0595\n A\n \n \n 355.0\n 1.807\n A\n \n \n 378.0\n 1.65\n A\n \n \n 406.0\n 1.335\n A\n \n \n 411.0\n 0.1585\n A\n \n \n 421.0\n 0.52\n A\n \n \n 442.0\n 1.705\n A\n \n \n 458.0\n 3.437\n A\n \n \n 467.0\n 8.307\n A\n \n \n 474.0\n 2.748\n A\n \n \n 493.0\n 3.097\n A\n \n \n 494.0\n 0.0263\n A\n \n \n 504.0\n 1.534\n A\n \n \n 524.0\n 0.3466\n A\n \n \n 528.0\n 2.362\n A\n \n \n 536.0\n 7.654\n A\n \n \n 542.0\n 0.6884\n A\n \n \n 553.0\n 0.2736\n A\n \n \n 571.0\n 1.058\n A\n \n \n 585.0\n 13.15\n A\n \n \n 596.0\n 2.534\n A\n \n \n 617.0\n 0.4249\n A\n \n \n 630.0\n 3.117\n A\n \n \n 639.0\n 13.85\n A\n \n \n 645.0\n 3.321\n A\n \n \n 688.0\n 1.516\n A\n \n \n 705.0\n 0.3291\n A\n \n \n 708.0\n 0.3979\n A\n \n \n 712.0\n 1.137\n A\n \n \n 731.0\n 10.17\n A\n \n \n 742.0\n 50.38\n A\n \n \n 747.0\n 3.39\n A\n \n \n 749.0\n 8.26\n A\n \n \n 749.0\n 11.5\n A\n \n \n 758.0\n 12.1\n A\n \n \n 769.0\n 1.79\n A\n \n \n 776.0\n 7.221\n A\n \n \n 781.0\n 7.709\n A\n \n \n 790.0\n 1.307\n A\n \n \n 806.0\n 3.709\n A\n \n \n 812.0\n 26.2\n A\n \n \n 820.0\n 0.4573\n A\n \n \n 832.0\n 25.81\n A\n \n \n 840.0\n 4.34\n A\n \n \n 845.0\n 5.38\n A\n \n \n 862.0\n 10.84\n A\n \n \n 871.0\n 6.823\n A\n \n \n 880.0\n 92.37\n A\n \n \n 898.0\n 2.463\n A\n \n \n 901.0\n 2.227\n A\n \n \n 906.0\n 0.3438\n A\n \n \n 930.0\n 0.5192\n A\n \n \n 939.0\n 0.6395\n A\n \n \n 947.0\n 5.695\n A\n \n \n 947.0\n 2.624\n A\n \n \n 955.0\n 1.114\n A\n \n \n 966.0\n 0.5915\n A\n \n \n 973.0\n 1.883\n A\n \n \n 981.0\n 0.0015\n A\n \n \n 985.0\n 0.7045\n A\n \n \n 1011.0\n 2.829\n A\n \n \n 1019.0\n 2.216\n A\n \n \n 1034.0\n 1.94\n A\n \n \n 1061.0\n 0.5624\n A\n \n \n 1071.0\n 0.7984\n A\n \n \n 1100.0\n 1.313\n A\n \n \n 1119.0\n 3.009\n A\n \n \n 1132.0\n 0.8313\n A\n \n \n 1141.0\n 2.67\n A\n \n \n 1154.0\n 2.498\n A\n \n \n 1157.0\n 0.0367\n A\n \n \n 1159.0\n 2.265\n A\n \n \n 1174.0\n 0.9139\n A\n \n \n 1179.0\n 2.575\n A\n \n \n 1183.0\n 1.79\n A\n \n \n 1190.0\n 0.6764\n A\n \n \n 1196.0\n 0.3566\n A\n \n \n 1212.0\n 3.924\n A\n \n \n 1213.0\n 2.71\n A\n \n \n 1217.0\n 5.876\n A\n \n \n 1248.0\n 2.086\n A\n \n \n 1260.0\n 2.198\n A\n \n \n 1271.0\n 0.6373\n A\n \n \n 1275.0\n 2.617\n A\n \n \n 1294.0\n 0.4446\n A\n \n \n 1297.0\n 1.91\n A\n \n \n 1300.0\n 6.627\n A\n \n \n 1323.0\n 0.2773\n A\n \n \n 1334.0\n 1.115\n A\n \n \n 1335.0\n 6.435\n A\n \n \n 1348.0\n 1.265\n A\n \n \n 1366.0\n 1.692\n A\n \n \n 1369.0\n 3.046\n A\n \n \n 1382.0\n 0.3615\n A\n \n \n 1399.0\n 7.424\n A\n \n \n 1409.0\n 0.6412\n A\n \n \n 1415.0\n 0.2685\n A\n \n \n 1420.0\n 2.564\n A\n \n \n 1432.0\n 9.857\n A\n \n \n 1444.0\n 9.573\n A\n \n \n 1463.0\n 5.097\n A\n \n \n 1471.0\n 8.206\n A\n \n \n 1480.0\n 8.49\n A\n \n \n 1485.0\n 6.571\n A\n \n \n 1497.0\n 2.236\n A\n \n \n 1520.0\n 1.865\n A\n \n \n 1529.0\n 0.4649\n A\n \n \n 1537.0\n 2.196\n A\n \n \n 1557.0\n 3.425\n A\n \n \n 1565.0\n 0.4309\n A\n \n \n 1568.0\n 3.022\n A\n \n \n 1587.0\n 2.772\n A\n \n \n 1593.0\n 2.422\n A\n \n \n 1597.0\n 2.739\n A\n \n \n 3046.0\n 2.711\n A\n \n \n 3048.0\n 3.439\n A\n \n \n 3049.0\n 5.173\n A\n \n \n 3049.0\n 1.677\n A\n \n \n 3050.0\n 2.616\n A\n \n \n 3051.0\n 6.449\n A\n \n \n 3052.0\n 0.2647\n A\n \n \n 3054.0\n 33.6\n A\n \n \n 3062.0\n 14.7\n A\n \n \n 3063.0\n 10.77\n A\n \n \n 3068.0\n 32.94\n A\n \n \n 3070.0\n 3.38\n A\n \n \n 3071.0\n 29.0\n A\n \n \n 3072.0\n 75.37\n A\n \n \n 3080.0\n 52.29\n A\n \n \n 3083.0\n 70.58\n A\n \n \n 3093.0\n 20.59\n A\n \n \n 3113.0\n 6.679\n A\n \n \n 3115.0\n 5.665\n A\n \n \n \n \n\n"},{"idBenzenoid":28,"inchi":"1S/C37H58/c1-2-9-23-19-32-24(18-22(23)8-1)16-17-29-30-15-7-10-25-20-34-28-13-4-3-11-26(28)27-12-5-6-14-31(27)37(34)35(36(25)30)21-33(29)32/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CCC4C3CC3C5C(CCCC45)CC4C5CCCCC5C5CCCCC5C43)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][=N][C][C][C][C][Ring1][=Branch1][C][C][C][C][Branch1][=Branch2][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"2-9-10-11-19-21-28-38-48","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7143,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 5_5 5_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne 3_6 4_7\ne 5_6 4_7\ne 5_6 6_7\ne 4_7 4_8\ne 6_7 6_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 4_8 5_9\ne 6_8 5_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 5_6 6_7 6_8 5_9 4_8 4_7 \n","geometry":"C 4.387053 2.285981 -0.218956 \nC 3.501206 1.182263 -0.157513 \nC 3.886665 3.581139 -0.310633 \nC 3.973365 -0.138584 0.026819 \nC 2.086600 1.408690 -0.210824 \nC 3.120789 -1.251281 0.025123 \nC 2.509425 3.813346 -0.316834 \nC 1.576350 2.746416 -0.252260 \nC 0.144517 2.967394 -0.201367 \nC 1.194549 0.284238 -0.196143 \nC -0.421518 4.283421 -0.276893 \nC -1.765436 4.498857 -0.164637 \nC -0.723868 1.848306 -0.034692 \nC -2.684683 3.415690 0.045326 \nC 3.618788 -2.598311 0.344421 \nC 1.734514 -1.063219 -0.261045 \nC 4.920269 -2.799594 0.860933 \nC 2.754229 -3.721702 0.220038 \nC 5.361938 -4.056179 1.252720 \nC -0.180189 0.549390 -0.032001 \nC 0.944103 -2.226809 -0.657407 \nC -2.170852 2.066249 0.115652 \nC -4.056701 3.650248 0.178187 \nC -3.083424 1.028366 0.319203 \nC -4.974187 2.604012 0.384743 \nC 3.217814 -4.987471 0.648847 \nC 1.434263 -3.545512 -0.393788 \nC 4.499138 -5.159716 1.154131 \nC -0.252397 -2.104475 -1.415377 \nC 0.657125 -4.655233 -0.795083 \nC -0.989957 -3.212974 -1.807080 \nC -4.469405 1.255296 0.458173 \nC -6.379619 2.823777 0.524689 \nC -5.394863 0.187157 0.669694 \nC -7.240959 1.769189 0.726830 \nC -0.546805 -4.501809 -1.470459 \nC -6.742896 0.435589 0.800423 \nH 5.457438 2.107703 -0.182054 \nH 4.569603 4.423265 -0.359793 \nH 5.041238 -0.270844 0.151020 \nH 2.161128 4.837267 -0.357031 \nH 0.228619 5.135189 -0.431167 \nH -2.165184 5.506646 -0.228611 \nH 5.586416 -1.955517 0.988419 \nH 6.363530 -4.178278 1.652101 \nH -0.837520 -0.288153 0.140950 \nH -4.423638 4.671996 0.120992 \nH -2.744407 0.000298 0.379693 \nH 2.560425 -5.846757 0.598820 \nH 4.827215 -6.141979 1.478384 \nH -0.571413 -1.125304 -1.745643 \nH 1.020493 -5.658470 -0.610028 \nH -1.891809 -3.079926 -2.396012 \nH -6.755228 3.841605 0.468631 \nH -5.013126 -0.828455 0.726307 \nH -8.306469 1.946845 0.832074 \nH -1.116441 -5.375136 -1.771033 \nH -7.435809 -0.384141 0.961019 \n","weight":465.56412,"diameter":6,"frequencies":"20.0 26.0 49.0 51.0 68.0 87.0 97.0 108.0 121.0 141.0 182.0 202.0 212.0 226.0 236.0 251.0 252.0 284.0 303.0 313.0 318.0 339.0 372.0 396.0 406.0 415.0 430.0 444.0 460.0 468.0 471.0 482.0 488.0 521.0 537.0 542.0 545.0 548.0 560.0 577.0 578.0 591.0 596.0 622.0 625.0 632.0 654.0 664.0 669.0 677.0 689.0 706.0 720.0 738.0 743.0 750.0 756.0 759.0 761.0 770.0 774.0 778.0 787.0 808.0 811.0 837.0 841.0 846.0 860.0 865.0 873.0 875.0 877.0 893.0 901.0 904.0 922.0 936.0 950.0 951.0 954.0 958.0 961.0 977.0 985.0 988.0 999.0 1009.0 1025.0 1051.0 1059.0 1060.0 1077.0 1096.0 1102.0 1125.0 1135.0 1155.0 1160.0 1172.0 1174.0 1175.0 1182.0 1200.0 1211.0 1218.0 1228.0 1233.0 1241.0 1249.0 1258.0 1272.0 1278.0 1287.0 1292.0 1300.0 1316.0 1320.0 1323.0 1335.0 1345.0 1350.0 1360.0 1378.0 1389.0 1403.0 1419.0 1422.0 1430.0 1437.0 1445.0 1461.0 1468.0 1477.0 1491.0 1498.0 1516.0 1525.0 1534.0 1536.0 1540.0 1553.0 1561.0 1579.0 1585.0 1586.0 1605.0 3046.0 3049.0 3052.0 3054.0 3055.0 3057.0 3058.0 3068.0 3071.0 3071.0 3073.0 3074.0 3081.0 3083.0 3087.0 3089.0 3098.0 3101.0 3106.0 3107.0 3132.0","intensities":"0.0192 0.0362 0.3254 0.0951 0.0893 0.6208 0.0377 0.2038 0.2168 1.037 0.1943 0.1108 0.1677 0.505 0.0943 0.6253 0.5381 0.7183 1.56 0.4924 0.1439 0.633 0.2818 0.7956 1.932 0.3922 2.797 1.586 0.4276 10.0 1.009 0.6675 0.1723 0.1938 1.018 6.169 7.536 1.791 0.3812 4.202 6.319 3.649 2.329 0.6302 2.646 2.652 2.826 0.5842 0.3166 2.193 0.4451 1.709 24.17 28.02 31.29 4.011 87.15 8.089 7.992 2.959 1.065 0.4748 24.39 1.412 2.332 16.42 1.13 0.8723 1.915 0.7045 3.388 24.92 14.6 40.8 3.081 0.0458 2.11 1.201 1.714 0.254 6.054 0.7674 0.0218 0.0643 0.031 1.652 0.3669 2.497 2.271 3.902 2.754 1.469 1.303 0.0824 1.628 1.382 2.094 3.92 0.2434 3.512 0.4221 2.038 0.0292 3.102 1.196 3.078 0.4255 3.658 1.369 7.121 0.04 5.991 5.261 2.215 0.6497 0.7612 0.6291 0.9609 1.102 5.961 0.9883 0.4888 1.588 0.0758 0.1071 2.969 0.2122 24.39 5.031 7.026 2.914 5.747 5.026 9.017 7.674 16.61 14.62 0.7754 3.749 1.384 8.647 0.9188 0.6819 1.477 4.469 0.7977 2.173 7.523 6.033 1.133 1.029 19.41 0.3769 1.812 31.17 32.07 58.32 4.759 17.15 0.8246 57.67 3.502 2.279 42.32 51.57 5.252 42.81 2.662","zeroPointEnergy":0.462676,"finalEnergy":-1422.339887,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-9-23-19-32-24(18-22(23)8-1)16-17-29-30-15-7-10-25-20-34-28-13-4-3-11-26(28)27-12-5-6-14-31(27)37(34)35(36(25)30)21-33(29)32/h22-37H,1-21H2\n \n 465.56412\n -1422.339887\n 0.462676\n C37H21\n 0\n C1\n B3LYP\n 4\n 2\n 3\n 12\n 0\n \n \n 1\n 4.387053\n 2.285981\n -0.218956\n 6\n \n \n 2\n 3.501206\n 1.182263\n -0.157513\n 6\n \n \n 3\n 3.886665\n 3.581139\n -0.310633\n 6\n \n \n 4\n 3.973365\n -0.138584\n 0.026819\n 6\n \n \n 5\n 2.086600\n 1.408690\n -0.210824\n 6\n \n \n 6\n 3.120789\n -1.251281\n 0.025123\n 6\n \n \n 7\n 2.509425\n 3.813346\n -0.316834\n 6\n \n \n 8\n 1.576350\n 2.746416\n -0.252260\n 6\n \n \n 9\n 0.144517\n 2.967394\n -0.201367\n 6\n \n \n 10\n 1.194549\n 0.284238\n -0.196143\n 6\n \n \n 11\n -0.421518\n 4.283421\n -0.276893\n 6\n \n \n 12\n -1.765436\n 4.498857\n -0.164637\n 6\n \n \n 13\n -0.723868\n 1.848306\n -0.034692\n 6\n \n \n 14\n -2.684683\n 3.415690\n 0.045326\n 6\n \n \n 15\n 3.618788\n -2.598311\n 0.344421\n 6\n \n \n 16\n 1.734514\n -1.063219\n -0.261045\n 6\n \n \n 17\n 4.920269\n -2.799594\n 0.860933\n 6\n \n \n 18\n 2.754229\n -3.721702\n 0.220038\n 6\n \n \n 19\n 5.361938\n -4.056179\n 1.252720\n 6\n \n \n 20\n -0.180189\n 0.549390\n -0.032001\n 6\n \n \n 21\n 0.944103\n -2.226809\n -0.657407\n 6\n \n \n 22\n -2.170852\n 2.066249\n 0.115652\n 6\n \n \n 23\n -4.056701\n 3.650248\n 0.178187\n 6\n \n \n 24\n -3.083424\n 1.028366\n 0.319203\n 6\n \n \n 25\n -4.974187\n 2.604012\n 0.384743\n 6\n \n \n 26\n 3.217814\n -4.987471\n 0.648847\n 6\n \n \n 27\n 1.434263\n -3.545512\n -0.393788\n 6\n \n \n 28\n 4.499138\n -5.159716\n 1.154131\n 6\n \n \n 29\n -0.252397\n -2.104475\n -1.415377\n 6\n \n \n 30\n 0.657125\n -4.655233\n -0.795083\n 6\n \n \n 31\n -0.989957\n -3.212974\n -1.807080\n 6\n \n \n 32\n -4.469405\n 1.255296\n 0.458173\n 6\n \n \n 33\n -6.379619\n 2.823777\n 0.524689\n 6\n \n \n 34\n -5.394863\n 0.187157\n 0.669694\n 6\n \n \n 35\n -7.240959\n 1.769189\n 0.726830\n 6\n \n \n 36\n -0.546805\n -4.501809\n -1.470459\n 6\n \n \n 37\n -6.742896\n 0.435589\n 0.800423\n 6\n \n \n 38\n 5.457438\n 2.107703\n -0.182054\n 1\n \n \n 39\n 4.569603\n 4.423265\n -0.359793\n 1\n \n \n 40\n 5.041238\n -0.270844\n 0.151020\n 1\n \n \n 41\n 2.161128\n 4.837267\n -0.357031\n 1\n \n \n 42\n 0.228619\n 5.135189\n -0.431167\n 1\n \n \n 43\n -2.165184\n 5.506646\n -0.228611\n 1\n \n \n 44\n 5.586416\n -1.955517\n 0.988419\n 1\n \n \n 45\n 6.363530\n -4.178278\n 1.652101\n 1\n \n \n 46\n -0.837520\n -0.288153\n 0.140950\n 1\n \n \n 47\n -4.423638\n 4.671996\n 0.120992\n 1\n \n \n 48\n -2.744407\n 0.000298\n 0.379693\n 1\n \n \n 49\n 2.560425\n -5.846757\n 0.598820\n 1\n \n \n 50\n 4.827215\n -6.141979\n 1.478384\n 1\n \n \n 51\n -0.571413\n -1.125304\n -1.745643\n 1\n \n \n 52\n 1.020493\n -5.658470\n -0.610028\n 1\n \n \n 53\n -1.891809\n -3.079926\n -2.396012\n 1\n \n \n 54\n -6.755228\n 3.841605\n 0.468631\n 1\n \n \n 55\n -5.013126\n -0.828455\n 0.726307\n 1\n \n \n 56\n -8.306469\n 1.946845\n 0.832074\n 1\n \n \n 57\n -1.116441\n -5.375136\n -1.771033\n 1\n \n \n 58\n -7.435809\n -0.384141\n 0.961019\n 1\n \n \n \n \n 20.0\n 0.0192\n A\n \n \n 26.0\n 0.0362\n A\n \n \n 49.0\n 0.3254\n A\n \n \n 51.0\n 0.0951\n A\n \n \n 68.0\n 0.0893\n A\n \n \n 87.0\n 0.6208\n A\n \n \n 97.0\n 0.0377\n A\n \n \n 108.0\n 0.2038\n A\n \n \n 121.0\n 0.2168\n A\n \n \n 141.0\n 1.037\n A\n \n \n 182.0\n 0.1943\n A\n \n \n 202.0\n 0.1108\n A\n \n \n 212.0\n 0.1677\n A\n \n \n 226.0\n 0.505\n A\n \n \n 236.0\n 0.0943\n A\n \n \n 251.0\n 0.6253\n A\n \n \n 252.0\n 0.5381\n A\n \n \n 284.0\n 0.7183\n A\n \n \n 303.0\n 1.56\n A\n \n \n 313.0\n 0.4924\n A\n \n \n 318.0\n 0.1439\n A\n \n \n 339.0\n 0.633\n A\n \n \n 372.0\n 0.2818\n A\n \n \n 396.0\n 0.7956\n A\n \n \n 406.0\n 1.932\n A\n \n \n 415.0\n 0.3922\n A\n \n \n 430.0\n 2.797\n A\n \n \n 444.0\n 1.586\n A\n \n \n 460.0\n 0.4276\n A\n \n \n 468.0\n 10.0\n A\n \n \n 471.0\n 1.009\n A\n \n \n 482.0\n 0.6675\n A\n \n \n 488.0\n 0.1723\n A\n \n \n 521.0\n 0.1938\n A\n \n \n 537.0\n 1.018\n A\n \n \n 542.0\n 6.169\n A\n \n \n 545.0\n 7.536\n A\n \n \n 548.0\n 1.791\n A\n \n \n 560.0\n 0.3812\n A\n \n \n 577.0\n 4.202\n A\n \n \n 578.0\n 6.319\n A\n \n \n 591.0\n 3.649\n A\n \n \n 596.0\n 2.329\n A\n \n \n 622.0\n 0.6302\n A\n \n \n 625.0\n 2.646\n A\n \n \n 632.0\n 2.652\n A\n \n \n 654.0\n 2.826\n A\n \n \n 664.0\n 0.5842\n A\n \n \n 669.0\n 0.3166\n A\n \n \n 677.0\n 2.193\n A\n \n \n 689.0\n 0.4451\n A\n \n \n 706.0\n 1.709\n A\n \n \n 720.0\n 24.17\n A\n \n \n 738.0\n 28.02\n A\n \n \n 743.0\n 31.29\n A\n \n \n 750.0\n 4.011\n A\n \n \n 756.0\n 87.15\n A\n \n \n 759.0\n 8.089\n A\n \n \n 761.0\n 7.992\n A\n \n \n 770.0\n 2.959\n A\n \n \n 774.0\n 1.065\n A\n \n \n 778.0\n 0.4748\n A\n \n \n 787.0\n 24.39\n A\n \n \n 808.0\n 1.412\n A\n \n \n 811.0\n 2.332\n A\n \n \n 837.0\n 16.42\n A\n \n \n 841.0\n 1.13\n A\n \n \n 846.0\n 0.8723\n A\n \n \n 860.0\n 1.915\n A\n \n \n 865.0\n 0.7045\n A\n \n \n 873.0\n 3.388\n A\n \n \n 875.0\n 24.92\n A\n \n \n 877.0\n 14.6\n A\n \n \n 893.0\n 40.8\n A\n \n \n 901.0\n 3.081\n A\n \n \n 904.0\n 0.0458\n A\n \n \n 922.0\n 2.11\n A\n \n \n 936.0\n 1.201\n A\n \n \n 950.0\n 1.714\n A\n \n \n 951.0\n 0.254\n A\n \n \n 954.0\n 6.054\n A\n \n \n 958.0\n 0.7674\n A\n \n \n 961.0\n 0.0218\n A\n \n \n 977.0\n 0.0643\n A\n \n \n 985.0\n 0.031\n A\n \n \n 988.0\n 1.652\n A\n \n \n 999.0\n 0.3669\n A\n \n \n 1009.0\n 2.497\n A\n \n \n 1025.0\n 2.271\n A\n \n \n 1051.0\n 3.902\n A\n \n \n 1059.0\n 2.754\n A\n \n \n 1060.0\n 1.469\n A\n \n \n 1077.0\n 1.303\n A\n \n \n 1096.0\n 0.0824\n A\n \n \n 1102.0\n 1.628\n A\n \n \n 1125.0\n 1.382\n A\n \n \n 1135.0\n 2.094\n A\n \n \n 1155.0\n 3.92\n A\n \n \n 1160.0\n 0.2434\n A\n \n \n 1172.0\n 3.512\n A\n \n \n 1174.0\n 0.4221\n A\n \n \n 1175.0\n 2.038\n A\n \n \n 1182.0\n 0.0292\n A\n \n \n 1200.0\n 3.102\n A\n \n \n 1211.0\n 1.196\n A\n \n \n 1218.0\n 3.078\n A\n \n \n 1228.0\n 0.4255\n A\n \n \n 1233.0\n 3.658\n A\n \n \n 1241.0\n 1.369\n A\n \n \n 1249.0\n 7.121\n A\n \n \n 1258.0\n 0.04\n A\n \n \n 1272.0\n 5.991\n A\n \n \n 1278.0\n 5.261\n A\n \n \n 1287.0\n 2.215\n A\n \n \n 1292.0\n 0.6497\n A\n \n \n 1300.0\n 0.7612\n A\n \n \n 1316.0\n 0.6291\n A\n \n \n 1320.0\n 0.9609\n A\n \n \n 1323.0\n 1.102\n A\n \n \n 1335.0\n 5.961\n A\n \n \n 1345.0\n 0.9883\n A\n \n \n 1350.0\n 0.4888\n A\n \n \n 1360.0\n 1.588\n A\n \n \n 1378.0\n 0.0758\n A\n \n \n 1389.0\n 0.1071\n A\n \n \n 1403.0\n 2.969\n A\n \n \n 1419.0\n 0.2122\n A\n \n \n 1422.0\n 24.39\n A\n \n \n 1430.0\n 5.031\n A\n \n \n 1437.0\n 7.026\n A\n \n \n 1445.0\n 2.914\n A\n \n \n 1461.0\n 5.747\n A\n \n \n 1468.0\n 5.026\n A\n \n \n 1477.0\n 9.017\n A\n \n \n 1491.0\n 7.674\n A\n \n \n 1498.0\n 16.61\n A\n \n \n 1516.0\n 14.62\n A\n \n \n 1525.0\n 0.7754\n A\n \n \n 1534.0\n 3.749\n A\n \n \n 1536.0\n 1.384\n A\n \n \n 1540.0\n 8.647\n A\n \n \n 1553.0\n 0.9188\n A\n \n \n 1561.0\n 0.6819\n A\n \n \n 1579.0\n 1.477\n A\n \n \n 1585.0\n 4.469\n A\n \n \n 1586.0\n 0.7977\n A\n \n \n 1605.0\n 2.173\n A\n \n \n 3046.0\n 7.523\n A\n \n \n 3049.0\n 6.033\n A\n \n \n 3052.0\n 1.133\n A\n \n \n 3054.0\n 1.029\n A\n \n \n 3055.0\n 19.41\n A\n \n \n 3057.0\n 0.3769\n A\n \n \n 3058.0\n 1.812\n A\n \n \n 3068.0\n 31.17\n A\n \n \n 3071.0\n 32.07\n A\n \n \n 3071.0\n 58.32\n A\n \n \n 3073.0\n 4.759\n A\n \n \n 3074.0\n 17.15\n A\n \n \n 3081.0\n 0.8246\n A\n \n \n 3083.0\n 57.67\n A\n \n \n 3087.0\n 3.502\n A\n \n \n 3089.0\n 2.279\n A\n \n \n 3098.0\n 42.32\n A\n \n \n 3101.0\n 51.57\n A\n \n \n 3106.0\n 5.252\n A\n \n \n 3107.0\n 42.81\n A\n \n \n 3132.0\n 2.662\n A\n \n \n \n \n\n"},{"idBenzenoid":29,"inchi":"1S/C33H52/c1-4-10-26-20(7-1)13-14-23-15-24-17-25-16-21-8-2-5-11-27(21)33-28-12-6-3-9-22(28)18-31(32(25)33)30(24)19-29(23)26/h20-33H,1-19H2","smiles":"C1CCC2C(C1)CCC1CC3CC4CC5CCCCC5C5C6CCCCC6CC(C3CC12)C45","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][=N][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][=N][C][Ring2][Ring1][Branch1][Ring1][=N]","label":"3-9-12-19-20-21-22-23","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.6316,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -2_11 -2_12\ne -4_12 -3_13\ne -2_12 -3_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \n","geometry":"C -6.318020 -0.994905 -0.383168 \nC -4.982572 -0.631892 -0.280326 \nC -7.329827 -0.015457 -0.323152 \nC -4.593525 0.720944 -0.113068 \nC -6.981900 1.316194 -0.160916 \nC -5.626649 1.710985 -0.053840 \nC -5.278969 3.098673 0.113323 \nC -3.199795 1.142592 -0.000300 \nC -3.980348 3.494955 0.216610 \nC -2.119809 0.235657 -0.042171 \nC -2.904657 2.539367 0.163638 \nC -0.784142 0.629531 0.061243 \nC -1.568492 2.946603 0.267846 \nC 0.128910 -1.695351 -0.059789 \nC 1.186473 -2.629064 0.050740 \nC 0.337697 -0.327541 0.032411 \nC 0.907155 -4.025251 0.111220 \nC 2.540793 -2.166308 0.173641 \nC 1.905188 -4.941384 0.368499 \nC -0.498096 2.033619 0.217321 \nC 1.700679 0.153136 0.092004 \nC 0.846110 2.469687 0.310611 \nC 3.526776 -3.135675 0.520524 \nC 2.800972 -0.745155 0.034593 \nC 3.221024 -4.482487 0.613389 \nC 1.938449 1.581759 0.226039 \nC 4.143426 -0.197307 -0.162254 \nC 3.255344 2.057318 0.286185 \nC 5.242984 -0.951864 -0.648938 \nC 4.360543 1.209894 0.050915 \nC 6.508286 -0.395738 -0.788394 \nC 5.675912 1.745970 -0.058191 \nC 6.738371 0.956311 -0.452857 \nH -6.583563 -2.039527 -0.510827 \nH -4.229881 -1.409752 -0.331386 \nH -8.372705 -0.304160 -0.403962 \nH -7.751249 2.081822 -0.113525 \nH -6.083932 3.826714 0.154719 \nH -3.728834 4.544093 0.341600 \nH -2.343275 -0.815352 -0.160170 \nH -1.347949 4.004087 0.388518 \nH -0.873188 -2.096810 -0.154045 \nH -0.121080 -4.351146 -0.018219 \nH 1.679531 -6.001370 0.423243 \nH 1.044707 3.530608 0.434622 \nH 4.526970 -2.812758 0.772893 \nH 3.994300 -5.189539 0.896412 \nH 3.428078 3.118634 0.442139 \nH 5.090288 -1.972959 -0.969545 \nH 7.320468 -1.002974 -1.174922 \nH 5.819199 2.803858 0.142656 \nH 7.733824 1.378714 -0.543588 \n","weight":415.50528,"diameter":5,"frequencies":"18.0 37.0 70.0 80.0 83.0 91.0 117.0 135.0 147.0 184.0 202.0 229.0 239.0 245.0 266.0 295.0 312.0 329.0 344.0 368.0 376.0 410.0 423.0 427.0 433.0 452.0 478.0 505.0 509.0 512.0 521.0 528.0 546.0 550.0 560.0 582.0 593.0 608.0 622.0 629.0 637.0 666.0 668.0 691.0 705.0 719.0 738.0 742.0 743.0 744.0 752.0 760.0 774.0 779.0 788.0 799.0 808.0 813.0 820.0 845.0 849.0 864.0 866.0 873.0 877.0 878.0 886.0 893.0 928.0 937.0 947.0 962.0 967.0 971.0 979.0 981.0 981.0 999.0 1026.0 1036.0 1043.0 1078.0 1099.0 1105.0 1136.0 1146.0 1155.0 1163.0 1165.0 1172.0 1179.0 1184.0 1196.0 1203.0 1207.0 1219.0 1237.0 1250.0 1263.0 1273.0 1283.0 1297.0 1313.0 1317.0 1320.0 1332.0 1336.0 1343.0 1354.0 1377.0 1391.0 1407.0 1413.0 1416.0 1425.0 1432.0 1445.0 1471.0 1476.0 1485.0 1487.0 1497.0 1520.0 1529.0 1534.0 1555.0 1568.0 1576.0 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4.444 1.909 1.964 5.164 0.9311 34.74 6.608 12.27 16.13 53.1 4.225 61.99 78.47 31.66 18.74 3.148 12.3 19.95","zeroPointEnergy":0.415134,"finalEnergy":-1268.732149,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-4-10-26-20(7-1)13-14-23-15-24-17-25-16-21-8-2-5-11-27(21)33-28-12-6-3-9-22(28)18-31(32(25)33)30(24)19-29(23)26/h20-33H,1-19H2\n \n 415.50528\n -1268.732149\n 0.415134\n C33H19\n 0\n C1\n B3LYP\n 5\n 2\n 0\n 12\n 0\n \n \n 1\n -6.318020\n -0.994905\n -0.383168\n 6\n \n \n 2\n -4.982572\n -0.631892\n -0.280326\n 6\n \n \n 3\n -7.329827\n -0.015457\n -0.323152\n 6\n \n \n 4\n -4.593525\n 0.720944\n -0.113068\n 6\n \n \n 5\n -6.981900\n 1.316194\n -0.160916\n 6\n \n \n 6\n -5.626649\n 1.710985\n -0.053840\n 6\n \n \n 7\n -5.278969\n 3.098673\n 0.113323\n 6\n \n \n 8\n -3.199795\n 1.142592\n -0.000300\n 6\n \n \n 9\n -3.980348\n 3.494955\n 0.216610\n 6\n \n \n 10\n -2.119809\n 0.235657\n -0.042171\n 6\n \n \n 11\n -2.904657\n 2.539367\n 0.163638\n 6\n \n \n 12\n -0.784142\n 0.629531\n 0.061243\n 6\n \n \n 13\n -1.568492\n 2.946603\n 0.267846\n 6\n \n \n 14\n 0.128910\n -1.695351\n -0.059789\n 6\n \n \n 15\n 1.186473\n -2.629064\n 0.050740\n 6\n \n \n 16\n 0.337697\n -0.327541\n 0.032411\n 6\n \n \n 17\n 0.907155\n -4.025251\n 0.111220\n 6\n \n \n 18\n 2.540793\n -2.166308\n 0.173641\n 6\n \n \n 19\n 1.905188\n -4.941384\n 0.368499\n 6\n \n \n 20\n -0.498096\n 2.033619\n 0.217321\n 6\n \n \n 21\n 1.700679\n 0.153136\n 0.092004\n 6\n \n \n 22\n 0.846110\n 2.469687\n 0.310611\n 6\n \n \n 23\n 3.526776\n -3.135675\n 0.520524\n 6\n \n \n 24\n 2.800972\n -0.745155\n 0.034593\n 6\n \n \n 25\n 3.221024\n -4.482487\n 0.613389\n 6\n \n \n 26\n 1.938449\n 1.581759\n 0.226039\n 6\n \n \n 27\n 4.143426\n -0.197307\n -0.162254\n 6\n \n \n 28\n 3.255344\n 2.057318\n 0.286185\n 6\n \n \n 29\n 5.242984\n -0.951864\n -0.648938\n 6\n \n \n 30\n 4.360543\n 1.209894\n 0.050915\n 6\n \n \n 31\n 6.508286\n -0.395738\n -0.788394\n 6\n \n \n 32\n 5.675912\n 1.745970\n -0.058191\n 6\n \n \n 33\n 6.738371\n 0.956311\n -0.452857\n 6\n \n \n 34\n -6.583563\n -2.039527\n -0.510827\n 1\n \n \n 35\n -4.229881\n -1.409752\n -0.331386\n 1\n \n \n 36\n -8.372705\n -0.304160\n -0.403962\n 1\n \n \n 37\n -7.751249\n 2.081822\n -0.113525\n 1\n \n \n 38\n -6.083932\n 3.826714\n 0.154719\n 1\n \n \n 39\n -3.728834\n 4.544093\n 0.341600\n 1\n \n \n 40\n -2.343275\n -0.815352\n -0.160170\n 1\n \n \n 41\n -1.347949\n 4.004087\n 0.388518\n 1\n \n \n 42\n -0.873188\n -2.096810\n -0.154045\n 1\n \n \n 43\n -0.121080\n -4.351146\n -0.018219\n 1\n \n \n 44\n 1.679531\n -6.001370\n 0.423243\n 1\n \n \n 45\n 1.044707\n 3.530608\n 0.434622\n 1\n \n \n 46\n 4.526970\n -2.812758\n 0.772893\n 1\n \n \n 47\n 3.994300\n -5.189539\n 0.896412\n 1\n \n \n 48\n 3.428078\n 3.118634\n 0.442139\n 1\n \n \n 49\n 5.090288\n -1.972959\n -0.969545\n 1\n \n \n 50\n 7.320468\n 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\n \n 550.0\n 0.5853\n A\n \n \n 560.0\n 1.539\n A\n \n \n 582.0\n 2.661\n A\n \n \n 593.0\n 1.292\n A\n \n \n 608.0\n 11.78\n A\n \n \n 622.0\n 1.798\n A\n \n \n 629.0\n 7.072\n A\n \n \n 637.0\n 1.8\n A\n \n \n 666.0\n 0.4471\n A\n \n \n 668.0\n 1.657\n A\n \n \n 691.0\n 1.287\n A\n \n \n 705.0\n 4.268\n A\n \n \n 719.0\n 0.6\n A\n \n \n 738.0\n 1.515\n A\n \n \n 742.0\n 0.0571\n A\n \n \n 743.0\n 3.841\n A\n \n \n 744.0\n 91.59\n A\n \n \n 752.0\n 0.2445\n A\n \n \n 760.0\n 8.042\n A\n \n \n 774.0\n 1.939\n A\n \n \n 779.0\n 1.668\n A\n \n \n 788.0\n 15.39\n A\n \n \n 799.0\n 1.149\n A\n \n \n 808.0\n 0.9047\n A\n \n \n 813.0\n 38.35\n A\n \n \n 820.0\n 0.3027\n A\n \n \n 845.0\n 6.637\n A\n \n \n 849.0\n 1.826\n A\n \n \n 864.0\n 18.95\n A\n \n \n 866.0\n 5.425\n A\n \n \n 873.0\n 2.466\n A\n \n \n 877.0\n 6.052\n A\n \n \n 878.0\n 2.032\n A\n \n \n 886.0\n 20.55\n A\n \n \n 893.0\n 54.68\n A\n \n \n 928.0\n 2.267\n A\n \n \n 937.0\n 5.165\n A\n \n \n 947.0\n 6.854\n A\n \n \n 962.0\n 0.0879\n A\n \n \n 967.0\n 0.0283\n A\n \n \n 971.0\n 0.5355\n A\n \n \n 979.0\n 0.6394\n A\n \n \n 981.0\n 0.0809\n A\n \n \n 981.0\n 0.6162\n A\n \n \n 999.0\n 0.9817\n A\n \n \n 1026.0\n 3.144\n A\n \n \n 1036.0\n 4.765\n A\n \n \n 1043.0\n 3.451\n A\n \n \n 1078.0\n 0.5914\n A\n \n \n 1099.0\n 0.2238\n A\n \n \n 1105.0\n 0.3076\n A\n \n \n 1136.0\n 2.159\n A\n \n \n 1146.0\n 0.5756\n A\n \n \n 1155.0\n 0.0214\n A\n \n \n 1163.0\n 0.4891\n A\n \n \n 1165.0\n 0.3458\n A\n \n \n 1172.0\n 1.288\n A\n \n \n 1179.0\n 2.455\n A\n \n \n 1184.0\n 2.22\n A\n \n \n 1196.0\n 0.4316\n A\n \n \n 1203.0\n 0.6005\n A\n \n \n 1207.0\n 2.322\n A\n \n \n 1219.0\n 8.027\n A\n \n \n 1237.0\n 2.606\n A\n \n \n 1250.0\n 5.962\n A\n \n \n 1263.0\n 0.9802\n A\n \n \n 1273.0\n 4.773\n A\n \n \n 1283.0\n 0.6673\n A\n \n \n 1297.0\n 0.18\n A\n \n \n 1313.0\n 0.2419\n A\n \n \n 1317.0\n 1.212\n A\n \n \n 1320.0\n 1.594\n A\n \n \n 1332.0\n 2.959\n A\n \n \n 1336.0\n 0.7904\n A\n \n \n 1343.0\n 3.748\n A\n \n \n 1354.0\n 0.3167\n A\n \n \n 1377.0\n 2.028\n A\n \n \n 1391.0\n 2.015\n A\n \n \n 1407.0\n 3.72\n A\n \n \n 1413.0\n 7.051\n A\n \n \n 1416.0\n 1.202\n A\n \n \n 1425.0\n 1.489\n A\n \n \n 1432.0\n 21.55\n A\n \n \n 1445.0\n 6.398\n A\n \n \n 1471.0\n 5.557\n A\n \n \n 1476.0\n 17.0\n A\n \n \n 1485.0\n 1.057\n A\n \n \n 1487.0\n 14.68\n A\n \n \n 1497.0\n 8.626\n A\n \n \n 1520.0\n 3.937\n A\n \n \n 1529.0\n 1.028\n A\n \n \n 1534.0\n 0.5928\n A\n \n \n 1555.0\n 3.275\n A\n \n \n 1568.0\n 2.133\n A\n \n \n 1576.0\n 3.269\n A\n \n \n 1589.0\n 1.918\n A\n \n \n 1591.0\n 0.1471\n A\n \n \n 1595.0\n 3.401\n A\n \n \n 3046.0\n 2.249\n A\n \n \n 3049.0\n 4.444\n A\n \n \n 3049.0\n 1.909\n A\n \n \n 3049.0\n 1.964\n A\n \n \n 3050.0\n 5.164\n A\n \n \n 3051.0\n 0.9311\n A\n \n \n 3055.0\n 34.74\n A\n \n \n 3060.0\n 6.608\n A\n \n \n 3062.0\n 12.27\n A\n \n \n 3064.0\n 16.13\n A\n \n \n 3070.0\n 53.1\n A\n \n \n 3074.0\n 4.225\n A\n \n \n 3077.0\n 61.99\n A\n \n \n 3080.0\n 78.47\n A\n \n \n 3081.0\n 31.66\n A\n \n \n 3088.0\n 18.74\n A\n \n \n 3106.0\n 3.148\n A\n \n \n 3112.0\n 12.3\n A\n \n \n 3119.0\n 19.95\n A\n \n \n \n \n\n"},{"idBenzenoid":30,"inchi":"1S/C35H54/c1-4-14-26-22(11-1)23-12-2-5-15-27(23)33-32(26)29-18-8-10-21-19-20-9-7-17-25-24-13-3-6-16-28(24)34(33)35(30(20)25)31(21)29/h20-35H,1-19H2","smiles":"C1CCC2C(C1)C1CCCCC1C1C2C2CCCC3CC4CCCC5C6CCCCC6C1C(C45)C32","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][Branch1][=Branch1][C][Ring1][=C][Ring1][#Branch2][C][Ring1][P][Ring2][Ring1][Branch1]","label":"1-9-11-12-19-20-28-29-30","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.9474,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -4_8 -3_9\ne -2_8 -3_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C -0.968152 -3.901459 -1.564978 \nC -0.417099 -2.719267 -1.099692 \nC -2.360022 -4.099141 -1.503166 \nC -1.219082 -1.688428 -0.538539 \nC 1.136415 -2.343432 1.473424 \nC 1.968504 -3.249326 2.115061 \nC 1.659246 -1.274640 0.701655 \nC 3.364559 -3.110832 2.020641 \nC -3.173179 -3.087171 -1.018252 \nC -2.638146 -1.862359 -0.548596 \nC -3.507458 -0.754613 -0.156602 \nC -0.639170 -0.423826 -0.084399 \nC -4.903776 -0.896877 -0.018317 \nC -5.725402 0.205297 0.249999 \nC -2.926124 0.532337 0.027497 \nC -5.178506 1.473616 0.382722 \nC 3.073323 -1.113782 0.643300 \nC 0.776529 -0.236247 0.145124 \nC 3.901412 -2.050727 1.303978 \nC 3.622560 0.028069 -0.084088 \nC -1.496500 0.706220 0.011030 \nC 1.335904 1.045605 -0.055665 \nC -3.776140 1.666492 0.280923 \nC -0.936287 2.015825 0.163473 \nC -3.198009 2.944019 0.441946 \nC 4.972777 0.075071 -0.495877 \nC 2.760347 1.122117 -0.395369 \nC 5.475081 1.152664 -1.213786 \nC 0.477997 2.209114 0.078940 \nC 3.287554 2.185700 -1.173103 \nC -1.804256 3.145220 0.378825 \nC 0.989726 3.514750 0.302714 \nC -1.237546 4.436122 0.542062 \nC 4.618703 2.207484 -1.569333 \nC 0.141028 4.603882 0.524242 \nH -0.326234 -4.664183 -1.993654 \nH 0.650165 -2.569874 -1.183761 \nH 0.064638 -2.439380 1.584638 \nH -2.798902 -5.023189 -1.865413 \nH 1.538076 -4.050380 2.707210 \nH 4.019555 -3.811293 2.528628 \nH -4.246791 -3.228264 -1.039513 \nH -5.362121 -1.873213 -0.113587 \nH -6.796561 0.061668 0.349512 \nH -5.812797 2.332373 0.580381 \nH 4.977018 -1.919245 1.284399 \nH -3.846063 3.796506 0.625011 \nH 5.625079 -0.763416 -0.281290 \nH 6.514044 1.161060 -1.526901 \nH 2.626843 2.970606 -1.516555 \nH 2.057799 3.667252 0.366393 \nH -1.897403 5.282715 0.705164 \nH 4.986011 3.027727 -2.177695 \nH 0.570832 5.585052 0.699242 \n","weight":439.52676,"diameter":4,"frequencies":"36.0 45.0 67.0 79.0 93.0 98.0 124.0 132.0 161.0 195.0 203.0 221.0 227.0 271.0 272.0 284.0 295.0 305.0 322.0 361.0 370.0 378.0 396.0 401.0 430.0 442.0 461.0 470.0 475.0 494.0 510.0 517.0 527.0 556.0 560.0 566.0 585.0 592.0 597.0 603.0 625.0 632.0 643.0 654.0 664.0 686.0 689.0 702.0 722.0 730.0 740.0 746.0 750.0 758.0 761.0 769.0 782.0 787.0 793.0 801.0 808.0 841.0 862.0 867.0 872.0 874.0 880.0 885.0 897.0 927.0 944.0 946.0 949.0 953.0 961.0 968.0 982.0 983.0 989.0 1000.0 1020.0 1043.0 1046.0 1051.0 1062.0 1064.0 1084.0 1090.0 1093.0 1134.0 1144.0 1150.0 1169.0 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0.5081 0.3414 2.558 0.94 0.0357 0.6937 2.434 0.7555 0.224 1.363 0.3 0.1789 3.849 2.112 3.348 0.7375 1.534 2.487 0.964 0.1399 0.5313 0.7353 0.927 1.825 0.5267 0.3216 0.3982 0.2287 3.047 1.279 1.816 8.278 4.499 5.993 9.577 16.97 10.49 11.07 8.278 7.117 12.13 2.849 4.773 2.34 0.7582 3.516 0.3437 2.315 0.5247 7.65 0.2356 0.0744 1.097 4.947 7.833 8.829 0.1953 3.342 2.201 31.84 46.78 60.53 16.23 7.569 14.59 8.943 65.8 47.94 7.011 8.217 7.669 10.14","zeroPointEnergy":0.428385,"finalEnergy":-1344.934068,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-4-14-26-22(11-1)23-12-2-5-15-27(23)33-32(26)29-18-8-10-21-19-20-9-7-17-25-24-13-3-6-16-28(24)34(33)35(30(20)25)31(21)29/h20-35H,1-19H2\n \n 439.52676\n -1344.934068\n 0.428385\n C35H19\n 0\n C1\n B3LYP\n 1\n 0\n 6\n 12\n 0\n \n \n 1\n -0.968152\n -3.901459\n -1.564978\n 6\n \n \n 2\n -0.417099\n -2.719267\n -1.099692\n 6\n \n \n 3\n -2.360022\n -4.099141\n -1.503166\n 6\n \n \n 4\n -1.219082\n -1.688428\n -0.538539\n 6\n \n \n 5\n 1.136415\n -2.343432\n 1.473424\n 6\n \n \n 6\n 1.968504\n -3.249326\n 2.115061\n 6\n \n \n 7\n 1.659246\n -1.274640\n 0.701655\n 6\n \n \n 8\n 3.364559\n -3.110832\n 2.020641\n 6\n \n \n 9\n -3.173179\n -3.087171\n -1.018252\n 6\n \n \n 10\n -2.638146\n -1.862359\n -0.548596\n 6\n \n \n 11\n -3.507458\n -0.754613\n -0.156602\n 6\n \n \n 12\n -0.639170\n -0.423826\n -0.084399\n 6\n \n \n 13\n -4.903776\n -0.896877\n -0.018317\n 6\n \n \n 14\n -5.725402\n 0.205297\n 0.249999\n 6\n \n \n 15\n -2.926124\n 0.532337\n 0.027497\n 6\n \n \n 16\n -5.178506\n 1.473616\n 0.382722\n 6\n \n \n 17\n 3.073323\n -1.113782\n 0.643300\n 6\n \n \n 18\n 0.776529\n -0.236247\n 0.145124\n 6\n \n \n 19\n 3.901412\n -2.050727\n 1.303978\n 6\n \n \n 20\n 3.622560\n 0.028069\n -0.084088\n 6\n \n \n 21\n -1.496500\n 0.706220\n 0.011030\n 6\n \n \n 22\n 1.335904\n 1.045605\n -0.055665\n 6\n \n \n 23\n -3.776140\n 1.666492\n 0.280923\n 6\n \n \n 24\n -0.936287\n 2.015825\n 0.163473\n 6\n \n \n 25\n -3.198009\n 2.944019\n 0.441946\n 6\n \n \n 26\n 4.972777\n 0.075071\n -0.495877\n 6\n \n \n 27\n 2.760347\n 1.122117\n -0.395369\n 6\n \n \n 28\n 5.475081\n 1.152664\n -1.213786\n 6\n \n \n 29\n 0.477997\n 2.209114\n 0.078940\n 6\n \n \n 30\n 3.287554\n 2.185700\n -1.173103\n 6\n \n \n 31\n -1.804256\n 3.145220\n 0.378825\n 6\n \n \n 32\n 0.989726\n 3.514750\n 0.302714\n 6\n \n \n 33\n -1.237546\n 4.436122\n 0.542062\n 6\n \n \n 34\n 4.618703\n 2.207484\n -1.569333\n 6\n \n \n 35\n 0.141028\n 4.603882\n 0.524242\n 6\n \n \n 36\n -0.326234\n -4.664183\n -1.993654\n 1\n \n \n 37\n 0.650165\n -2.569874\n -1.183761\n 1\n \n \n 38\n 0.064638\n -2.439380\n 1.584638\n 1\n \n \n 39\n -2.798902\n -5.023189\n -1.865413\n 1\n \n \n 40\n 1.538076\n -4.050380\n 2.707210\n 1\n \n \n 41\n 4.019555\n -3.811293\n 2.528628\n 1\n \n \n 42\n -4.246791\n -3.228264\n -1.039513\n 1\n \n \n 43\n -5.362121\n -1.873213\n -0.113587\n 1\n \n \n 44\n -6.796561\n 0.061668\n 0.349512\n 1\n \n \n 45\n -5.812797\n 2.332373\n 0.580381\n 1\n \n \n 46\n 4.977018\n -1.919245\n 1.284399\n 1\n \n \n 47\n -3.846063\n 3.796506\n 0.625011\n 1\n \n \n 48\n 5.625079\n -0.763416\n -0.281290\n 1\n \n \n 49\n 6.514044\n 1.161060\n -1.526901\n 1\n \n \n 50\n 2.626843\n 2.970606\n -1.516555\n 1\n \n \n 51\n 2.057799\n 3.667252\n 0.366393\n 1\n \n \n 52\n -1.897403\n 5.282715\n 0.705164\n 1\n \n \n 53\n 4.986011\n 3.027727\n -2.177695\n 1\n \n \n 54\n 0.570832\n 5.585052\n 0.699242\n 1\n \n \n \n \n 36.0\n 0.0217\n A\n \n \n 45.0\n 0.0205\n A\n \n \n 67.0\n 0.3685\n A\n \n \n 79.0\n 0.6313\n A\n \n \n 93.0\n 0.1873\n A\n \n \n 98.0\n 0.7548\n A\n \n \n 124.0\n 0.4365\n A\n \n \n 132.0\n 0.2496\n A\n \n \n 161.0\n 0.1195\n A\n \n \n 195.0\n 2.508\n A\n \n \n 203.0\n 0.2377\n A\n \n \n 221.0\n 0.2934\n A\n \n \n 227.0\n 0.1911\n A\n \n \n 271.0\n 0.6282\n A\n \n \n 272.0\n 0.6822\n A\n \n \n 284.0\n 0.0929\n A\n \n \n 295.0\n 0.5214\n A\n \n \n 305.0\n 0.5331\n A\n \n \n 322.0\n 0.6536\n A\n \n \n 361.0\n 0.1445\n A\n \n \n 370.0\n 1.687\n A\n \n \n 378.0\n 1.483\n A\n \n \n 396.0\n 0.6516\n A\n \n \n 401.0\n 0.5198\n A\n \n \n 430.0\n 1.528\n A\n \n \n 442.0\n 1.215\n A\n \n \n 461.0\n 0.5702\n A\n \n \n 470.0\n 0.6576\n A\n \n \n 475.0\n 3.872\n A\n \n \n 494.0\n 0.38\n A\n \n \n 510.0\n 0.1496\n A\n \n \n 517.0\n 0.7661\n A\n \n \n 527.0\n 4.117\n A\n \n \n 556.0\n 2.063\n A\n \n \n 560.0\n 0.1912\n A\n \n \n 566.0\n 2.875\n A\n \n \n 585.0\n 0.4145\n A\n \n \n 592.0\n 3.697\n A\n \n \n 597.0\n 6.874\n A\n \n \n 603.0\n 1.812\n A\n \n \n 625.0\n 2.138\n A\n \n \n 632.0\n 4.498\n A\n \n \n 643.0\n 2.837\n A\n \n \n 654.0\n 2.912\n A\n \n \n 664.0\n 0.6873\n A\n \n \n 686.0\n 0.6174\n A\n \n \n 689.0\n 2.468\n A\n \n \n 702.0\n 1.131\n A\n \n \n 722.0\n 8.512\n A\n \n \n 730.0\n 22.86\n A\n \n \n 740.0\n 2.012\n A\n \n \n 746.0\n 4.558\n A\n \n \n 750.0\n 75.01\n A\n \n \n 758.0\n 78.16\n A\n \n \n 761.0\n 17.31\n A\n \n \n 769.0\n 15.1\n A\n \n \n 782.0\n 0.6503\n A\n \n \n 787.0\n 2.609\n A\n \n \n 793.0\n 0.8623\n A\n \n \n 801.0\n 4.469\n A\n \n \n 808.0\n 1.984\n A\n \n \n 841.0\n 47.45\n A\n \n \n 862.0\n 0.8367\n A\n \n \n 867.0\n 0.6528\n A\n \n \n 872.0\n 0.4256\n A\n \n \n 874.0\n 0.7878\n A\n \n \n 880.0\n 6.633\n A\n \n \n 885.0\n 3.594\n A\n \n \n 897.0\n 2.707\n A\n \n \n 927.0\n 0.2754\n A\n \n \n 944.0\n 0.3153\n A\n \n \n 946.0\n 0.5232\n A\n \n \n 949.0\n 1.317\n A\n \n \n 953.0\n 2.865\n A\n \n \n 961.0\n 1.323\n A\n \n \n 968.0\n 0.454\n A\n \n \n 982.0\n 0.0673\n A\n \n \n 983.0\n 1.228\n A\n \n \n 989.0\n 0.4365\n A\n \n \n 1000.0\n 1.291\n A\n \n \n 1020.0\n 3.176\n A\n \n \n 1043.0\n 5.255\n A\n \n \n 1046.0\n 3.643\n A\n \n \n 1051.0\n 3.764\n A\n \n \n 1062.0\n 0.5081\n A\n \n \n 1064.0\n 0.3414\n A\n \n \n 1084.0\n 2.558\n A\n \n \n 1090.0\n 0.94\n A\n \n \n 1093.0\n 0.0357\n A\n \n \n 1134.0\n 0.6937\n A\n \n \n 1144.0\n 2.434\n A\n \n \n 1150.0\n 0.7555\n A\n \n \n 1169.0\n 0.224\n A\n \n \n 1171.0\n 1.363\n A\n \n \n 1172.0\n 0.3\n A\n \n \n 1177.0\n 0.1789\n A\n \n \n 1186.0\n 3.849\n A\n \n \n 1196.0\n 2.112\n A\n \n \n 1206.0\n 3.348\n A\n \n \n 1217.0\n 0.7375\n A\n \n \n 1236.0\n 1.534\n A\n \n \n 1237.0\n 2.487\n A\n \n \n 1249.0\n 0.964\n A\n \n \n 1263.0\n 0.1399\n A\n \n \n 1276.0\n 0.5313\n A\n \n \n 1283.0\n 0.7353\n A\n \n \n 1292.0\n 0.927\n A\n \n \n 1300.0\n 1.825\n A\n \n \n 1313.0\n 0.5267\n A\n \n \n 1314.0\n 0.3216\n A\n \n \n 1323.0\n 0.3982\n A\n \n \n 1332.0\n 0.2287\n A\n \n \n 1338.0\n 3.047\n A\n \n \n 1351.0\n 1.279\n A\n \n \n 1359.0\n 1.816\n A\n \n \n 1374.0\n 8.278\n A\n \n \n 1403.0\n 4.499\n A\n \n \n 1414.0\n 5.993\n A\n \n \n 1421.0\n 9.577\n A\n \n \n 1424.0\n 16.97\n A\n \n \n 1437.0\n 10.49\n A\n \n \n 1443.0\n 11.07\n A\n \n \n 1453.0\n 8.278\n A\n \n \n 1466.0\n 7.117\n A\n \n \n 1474.0\n 12.13\n A\n \n \n 1488.0\n 2.849\n A\n \n \n 1503.0\n 4.773\n A\n \n \n 1518.0\n 2.34\n A\n \n \n 1524.0\n 0.7582\n A\n \n \n 1532.0\n 3.516\n A\n \n \n 1536.0\n 0.3437\n A\n \n \n 1540.0\n 2.315\n A\n \n \n 1549.0\n 0.5247\n A\n \n \n 1553.0\n 7.65\n A\n \n \n 1581.0\n 0.2356\n A\n \n \n 1584.0\n 0.0744\n A\n \n \n 1585.0\n 1.097\n A\n \n \n 3052.0\n 4.947\n A\n \n \n 3054.0\n 7.833\n A\n \n \n 3056.0\n 8.829\n A\n \n \n 3057.0\n 0.1953\n A\n \n \n 3058.0\n 3.342\n A\n \n \n 3058.0\n 2.201\n A\n \n \n 3070.0\n 31.84\n A\n \n \n 3071.0\n 46.78\n A\n \n \n 3073.0\n 60.53\n A\n \n \n 3074.0\n 16.23\n A\n \n \n 3075.0\n 7.569\n A\n \n \n 3084.0\n 14.59\n A\n \n \n 3088.0\n 8.943\n A\n \n \n 3093.0\n 65.8\n A\n \n \n 3101.0\n 47.94\n A\n \n \n 3102.0\n 7.011\n A\n \n \n 3108.0\n 8.217\n A\n \n \n 3115.0\n 7.669\n A\n \n \n 3116.0\n 10.14\n A\n \n \n \n \n\n"},{"idBenzenoid":31,"inchi":"1S/C32H18/c1-3-11-23-19(7-1)15-16-25-28(23)18-22-17-21-8-2-4-12-24(21)31-26-13-5-9-20-10-6-14-27(29(20)26)32(25)30(22)31/h1-18H","smiles":"c1ccc2c(c1)ccc1c2cc2cc3ccccc3c3c4cccc5cccc(c54)c1c23","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][Ring1][=N]","label":"3-9-10-11-12-20-29-30","nbHexagons":8,"nbCarbons":32,"nbHydrogens":18,"irregularity":0.7778,"graphFile":"p DIMACS 32 39 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C 1.581900 -4.734744 -0.147382 \nC 1.163688 -3.365530 -0.064699 \nC 2.904144 -5.067032 -0.298064 \nC -0.192528 -3.035806 -0.001514 \nC 2.161528 -2.311063 -0.061418 \nC -0.624345 -1.700435 -0.019047 \nC 3.879226 -4.034068 -0.407561 \nC 3.520867 -2.710211 -0.290136 \nC 1.740643 -0.951417 0.089103 \nC -2.002923 -1.382415 -0.031916 \nC 0.352294 -0.636373 -0.020694 \nC -2.461775 -0.075733 0.028331 \nC 2.667802 0.158161 0.361120 \nC -0.106853 0.719691 -0.117301 \nC 3.917407 0.003305 0.972882 \nC 4.825727 1.078307 1.073236 \nC 2.262721 1.482151 -0.014396 \nC 4.512960 2.313917 0.540469 \nC -3.898870 0.238942 0.072929 \nC -1.489797 1.004835 0.045544 \nC -4.903290 -0.745133 -0.075326 \nC -4.311818 1.588201 0.276629 \nC -6.253485 -0.416964 -0.021760 \nC 0.905426 1.752855 -0.389191 \nC -1.980847 2.335019 0.324444 \nC 3.225341 2.546473 -0.016098 \nC 0.624624 2.979076 -1.003440 \nC 2.863995 3.803332 -0.574121 \nC -5.689149 1.902217 0.336313 \nC -3.309160 2.606907 0.450511 \nC -6.653535 0.915509 0.189103 \nC 1.602530 3.990892 -1.105481 \nH 0.816568 -5.504895 -0.112192 \nH 3.207947 -6.106267 -0.370510 \nH -0.932855 -3.830508 0.034499 \nH 4.913279 -4.294926 -0.609554 \nH 4.276100 -1.949779 -0.432926 \nH -2.699822 -2.211800 -0.059461 \nH 4.198043 -0.954045 1.391560 \nH 5.786371 0.916279 1.551539 \nH 5.233144 3.126395 0.557748 \nH -4.629979 -1.779049 -0.249681 \nH -7.000791 -1.194117 -0.146257 \nH -1.263625 3.123783 0.505166 \nH -0.357892 3.160772 -1.419372 \nH 3.600666 4.600864 -0.594266 \nH -5.981529 2.935876 0.498515 \nH -3.636951 3.610570 0.705751 \nH -7.707996 1.168060 0.233063 \nH 1.344874 4.929922 -1.584694 \n","weight":402.4866,"diameter":4,"frequencies":"34.0 49.0 66.0 86.0 91.0 123.0 132.0 161.0 178.0 203.0 218.0 243.0 270.0 284.0 291.0 306.0 319.0 341.0 345.0 402.0 414.0 421.0 447.0 472.0 478.0 492.0 495.0 512.0 522.0 523.0 531.0 545.0 553.0 559.0 576.0 599.0 623.0 632.0 636.0 639.0 668.0 682.0 689.0 733.0 746.0 750.0 753.0 759.0 761.0 768.0 777.0 780.0 791.0 795.0 826.0 831.0 836.0 838.0 862.0 862.0 872.0 898.0 900.0 908.0 922.0 932.0 938.0 960.0 967.0 974.0 977.0 979.0 997.0 999.0 1016.0 1025.0 1038.0 1045.0 1080.0 1082.0 1108.0 1130.0 1148.0 1160.0 1165.0 1169.0 1176.0 1180.0 1202.0 1207.0 1216.0 1219.0 1227.0 1234.0 1242.0 1263.0 1290.0 1305.0 1317.0 1319.0 1328.0 1342.0 1345.0 1349.0 1365.0 1370.0 1383.0 1411.0 1420.0 1424.0 1437.0 1440.0 1453.0 1477.0 1479.0 1484.0 1517.0 1529.0 1543.0 1547.0 1563.0 1563.0 1583.0 1586.0 1592.0 1601.0 3049.0 3049.0 3051.0 3053.0 3054.0 3055.0 3060.0 3062.0 3073.0 3073.0 3074.0 3080.0 3081.0 3093.0 3097.0 3100.0 3110.0 3113.0","intensities":"0.1014 0.1854 0.398 0.2467 0.108 0.557 0.2688 0.0806 1.159 1.674 0.4774 0.4202 0.5041 1.814 0.5077 0.4795 0.431 0.2884 0.3191 3.256 1.29 3.526 2.606 2.321 1.348 0.3119 2.158 1.106 0.5863 3.242 1.619 5.383 5.567 1.521 3.603 1.29 2.151 4.102 2.282 9.945 2.556 1.253 0.396 0.4769 2.909 49.86 35.08 7.164 14.44 27.87 8.559 13.9 0.7018 4.147 13.55 56.44 3.222 2.768 3.17 2.823 3.697 8.209 28.24 2.65 1.118 0.9945 5.158 2.243 0.6515 2.041 0.2795 0.5621 1.153 0.7284 2.077 3.23 4.368 1.035 1.331 0.9445 3.598 3.433 0.7181 0.5583 0.1297 1.85 0.6067 0.7614 1.428 3.686 1.617 4.633 3.846 0.2624 3.141 1.358 3.908 3.211 8.954 2.152 2.272 4.231 5.78 3.971 1.429 6.807 1.576 0.135 5.384 0.469 10.56 0.7447 0.2238 17.69 2.373 3.086 0.4952 1.206 5.476 0.369 10.19 2.754 1.095 3.05 0.34 11.24 1.295 1.317 5.773 2.726 12.79 0.0123 14.83 19.49 13.96 31.77 87.53 50.32 33.01 32.93 5.228 3.444 12.06 14.86","zeroPointEnergy":0.39925,"finalEnergy":-1230.030479,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C32H18/c1-3-11-23-19(7-1)15-16-25-28(23)18-22-17-21-8-2-4-12-24(21)31-26-13-5-9-20-10-6-14-27(29(20)26)32(25)30(22)31/h1-18H\n \n 402.4866\n -1230.030479\n 0.399250\n C32H18\n 0\n C1\n B3LYP\n 2\n 2\n 6\n 8\n 0\n \n \n 1\n 1.581900\n -4.734744\n -0.147382\n 6\n \n \n 2\n 1.163688\n -3.365530\n -0.064699\n 6\n \n \n 3\n 2.904144\n -5.067032\n -0.298064\n 6\n \n \n 4\n -0.192528\n -3.035806\n -0.001514\n 6\n \n \n 5\n 2.161528\n -2.311063\n -0.061418\n 6\n \n \n 6\n -0.624345\n -1.700435\n -0.019047\n 6\n \n \n 7\n 3.879226\n -4.034068\n -0.407561\n 6\n \n \n 8\n 3.520867\n -2.710211\n -0.290136\n 6\n \n \n 9\n 1.740643\n -0.951417\n 0.089103\n 6\n \n \n 10\n -2.002923\n -1.382415\n -0.031916\n 6\n \n \n 11\n 0.352294\n -0.636373\n -0.020694\n 6\n \n \n 12\n -2.461775\n -0.075733\n 0.028331\n 6\n \n \n 13\n 2.667802\n 0.158161\n 0.361120\n 6\n \n \n 14\n -0.106853\n 0.719691\n -0.117301\n 6\n \n \n 15\n 3.917407\n 0.003305\n 0.972882\n 6\n \n \n 16\n 4.825727\n 1.078307\n 1.073236\n 6\n \n \n 17\n 2.262721\n 1.482151\n -0.014396\n 6\n \n \n 18\n 4.512960\n 2.313917\n 0.540469\n 6\n \n \n 19\n -3.898870\n 0.238942\n 0.072929\n 6\n \n \n 20\n -1.489797\n 1.004835\n 0.045544\n 6\n \n \n 21\n -4.903290\n -0.745133\n -0.075326\n 6\n \n \n 22\n -4.311818\n 1.588201\n 0.276629\n 6\n \n \n 23\n -6.253485\n -0.416964\n -0.021760\n 6\n \n \n 24\n 0.905426\n 1.752855\n -0.389191\n 6\n \n \n 25\n -1.980847\n 2.335019\n 0.324444\n 6\n \n \n 26\n 3.225341\n 2.546473\n -0.016098\n 6\n \n \n 27\n 0.624624\n 2.979076\n -1.003440\n 6\n \n \n 28\n 2.863995\n 3.803332\n -0.574121\n 6\n \n \n 29\n -5.689149\n 1.902217\n 0.336313\n 6\n \n \n 30\n -3.309160\n 2.606907\n 0.450511\n 6\n \n \n 31\n -6.653535\n 0.915509\n 0.189103\n 6\n \n \n 32\n 1.602530\n 3.990892\n -1.105481\n 6\n \n \n 33\n 0.816568\n -5.504895\n -0.112192\n 1\n \n \n 34\n 3.207947\n -6.106267\n -0.370510\n 1\n \n \n 35\n -0.932855\n -3.830508\n 0.034499\n 1\n \n \n 36\n 4.913279\n -4.294926\n -0.609554\n 1\n \n \n 37\n 4.276100\n -1.949779\n -0.432926\n 1\n \n \n 38\n -2.699822\n -2.211800\n -0.059461\n 1\n \n \n 39\n 4.198043\n -0.954045\n 1.391560\n 1\n \n \n 40\n 5.786371\n 0.916279\n 1.551539\n 1\n \n \n 41\n 5.233144\n 3.126395\n 0.557748\n 1\n \n \n 42\n -4.629979\n -1.779049\n -0.249681\n 1\n \n \n 43\n -7.000791\n -1.194117\n -0.146257\n 1\n \n \n 44\n -1.263625\n 3.123783\n 0.505166\n 1\n \n \n 45\n -0.357892\n 3.160772\n -1.419372\n 1\n \n \n 46\n 3.600666\n 4.600864\n -0.594266\n 1\n \n \n 47\n -5.981529\n 2.935876\n 0.498515\n 1\n \n \n 48\n -3.636951\n 3.610570\n 0.705751\n 1\n \n \n 49\n -7.707996\n 1.168060\n 0.233063\n 1\n \n \n 50\n 1.344874\n 4.929922\n -1.584694\n 1\n \n \n \n \n 34.0\n 0.1014\n A\n \n \n 49.0\n 0.1854\n A\n \n \n 66.0\n 0.398\n A\n \n \n 86.0\n 0.2467\n A\n \n \n 91.0\n 0.108\n A\n \n \n 123.0\n 0.557\n A\n \n \n 132.0\n 0.2688\n A\n \n \n 161.0\n 0.0806\n A\n \n \n 178.0\n 1.159\n A\n \n \n 203.0\n 1.674\n A\n \n \n 218.0\n 0.4774\n A\n \n \n 243.0\n 0.4202\n A\n \n \n 270.0\n 0.5041\n A\n \n \n 284.0\n 1.814\n A\n \n \n 291.0\n 0.5077\n A\n \n \n 306.0\n 0.4795\n A\n \n \n 319.0\n 0.431\n A\n \n \n 341.0\n 0.2884\n A\n \n \n 345.0\n 0.3191\n A\n \n \n 402.0\n 3.256\n A\n \n \n 414.0\n 1.29\n A\n \n \n 421.0\n 3.526\n A\n \n \n 447.0\n 2.606\n A\n \n \n 472.0\n 2.321\n A\n \n \n 478.0\n 1.348\n A\n \n \n 492.0\n 0.3119\n A\n \n \n 495.0\n 2.158\n A\n \n \n 512.0\n 1.106\n A\n \n \n 522.0\n 0.5863\n A\n \n \n 523.0\n 3.242\n A\n \n \n 531.0\n 1.619\n A\n \n \n 545.0\n 5.383\n A\n \n \n 553.0\n 5.567\n A\n \n \n 559.0\n 1.521\n A\n \n \n 576.0\n 3.603\n A\n \n \n 599.0\n 1.29\n A\n \n \n 623.0\n 2.151\n A\n \n \n 632.0\n 4.102\n A\n \n \n 636.0\n 2.282\n A\n \n \n 639.0\n 9.945\n A\n \n \n 668.0\n 2.556\n A\n \n \n 682.0\n 1.253\n A\n \n \n 689.0\n 0.396\n A\n \n \n 733.0\n 0.4769\n A\n \n \n 746.0\n 2.909\n A\n \n \n 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\n \n 1563.0\n 10.19\n A\n \n \n 1563.0\n 2.754\n A\n \n \n 1583.0\n 1.095\n A\n \n \n 1586.0\n 3.05\n A\n \n \n 1592.0\n 0.34\n A\n \n \n 1601.0\n 11.24\n A\n \n \n 3049.0\n 1.295\n A\n \n \n 3049.0\n 1.317\n A\n \n \n 3051.0\n 5.773\n A\n \n \n 3053.0\n 2.726\n A\n \n \n 3054.0\n 12.79\n A\n \n \n 3055.0\n 0.0123\n A\n \n \n 3060.0\n 14.83\n A\n \n \n 3062.0\n 19.49\n A\n \n \n 3073.0\n 13.96\n A\n \n \n 3073.0\n 31.77\n A\n \n \n 3074.0\n 87.53\n A\n \n \n 3080.0\n 50.32\n A\n \n \n 3081.0\n 33.01\n A\n \n \n 3093.0\n 32.93\n A\n \n \n 3097.0\n 5.228\n A\n \n \n 3100.0\n 3.444\n A\n \n \n 3110.0\n 12.06\n A\n \n \n 3113.0\n 14.86\n A\n \n \n \n \n\n"},{"idBenzenoid":32,"inchi":"1S/C35H54/c1-2-7-23-17-29-25(16-22(23)6-1)19-30-27-14-12-20-9-5-10-21-13-15-28(34(27)32(20)21)33-26-11-4-3-8-24(26)18-31(29)35(30)33/h20-35H,1-19H2","smiles":"C1CCC2CC3C(CC2C1)CC1C2CCC4CCCC5CCC(C2C45)C2C4CCCCC4CC3C12","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][Ring1][N][C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][Branch2][Ring1][#Branch2]","label":"2-11-18-19-20-29-38-39-48","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C -0.636021 4.630390 -0.144405 \nC -0.430078 3.223798 -0.053178 \nC 0.409552 5.486521 -0.422025 \nC -1.530495 2.345658 0.086420 \nC 0.896416 2.687989 -0.168378 \nC -1.392644 0.966663 0.019299 \nC 1.699521 4.954188 -0.654199 \nC 1.933486 3.594702 -0.532738 \nC 1.082128 1.257663 -0.003189 \nC -3.875751 0.542097 0.133658 \nC -4.991354 -0.328787 0.156276 \nC -2.566909 0.078906 0.037573 \nC -6.328453 0.155305 0.258630 \nC -4.772879 -1.751238 0.073264 \nC -7.397497 -0.716124 0.278655 \nC 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\n\n"},{"idBenzenoid":33,"inchi":"1S/C34H20/c1-2-7-23-16-28-19-32-25(18-27(28)15-22(23)6-1)10-9-24-17-26-12-14-30-29-8-4-3-5-21(29)11-13-31(30)33(26)20-34(24)32/h1-20H","smiles":"c1ccc2cc3cc4c(ccc5cc6ccc7c8ccccc8ccc7c6cc54)cc3cc2c1","selfies":"[C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch2][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]","label":"4-13-18-19-22-29-30-31","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.4,"graphFile":"p DIMACS 34 41 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -1_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -9_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 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0.4792 2.853 0.6799 1.21 3.252 0.4019 3.016 1.46 7.416 9.217 1.663 3.355 0.83 23.16 12.71 9.494 6.188 0.792 1.489 0.5767 6.119 0.2195 1.308 1.967 0.4664 0.9216 5.19 2.532 3.037 17.33 5.628 9.177 8.528 4.081 3.818 14.76 10.43 22.2 15.98 33.46 50.16 45.82 69.04 11.14 8.28 43.7 10.33","zeroPointEnergy":0.433224,"finalEnergy":-1307.452716,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H20/c1-2-7-23-16-28-19-32-25(18-27(28)15-22(23)6-1)10-9-24-17-26-12-14-30-29-8-4-3-5-21(29)11-13-31(30)33(26)20-34(24)32/h1-20H\n \n 428.52396\n -1307.452716\n 0.433224\n C34H20\n 0\n Cs\n B3LYP\n 6\n 6\n 0\n 8\n 0\n \n \n 1\n 1.484665\n 6.834090\n -0.000000\n 6\n \n \n 2\n 1.657505\n 5.425100\n -0.000000\n 6\n \n \n 3\n 2.573945\n 7.684600\n -0.000000\n 6\n \n \n 4\n 0.532915\n 4.544470\n -0.000000\n 6\n \n \n 5\n 2.977095\n 4.868160\n -0.000000\n 6\n \n \n 6\n 0.694445\n 3.186050\n -0.000000\n 6\n \n 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2.559685\n -1.692620\n 0.000000\n 6\n \n \n 28\n 0.344685\n -3.517660\n 0.000000\n 6\n \n \n 29\n 2.760535\n -3.125700\n 0.000000\n 6\n \n \n 30\n -5.583785\n -5.366860\n 0.000000\n 6\n \n \n 31\n -3.145005\n -4.899030\n 0.000000\n 6\n \n \n 32\n -6.876705\n -4.904790\n 0.000000\n 6\n \n \n 33\n -0.711525\n -4.418160\n 0.000000\n 6\n \n \n 34\n 1.713085\n -3.987680\n 0.000000\n 6\n \n \n 35\n 0.474045\n 7.232720\n -0.000000\n 1\n \n \n 36\n 2.431845\n 8.760400\n -0.000000\n 1\n \n \n 37\n -0.463645\n 4.976530\n -0.000000\n 1\n \n \n 38\n -0.188555\n 2.559730\n -0.000000\n 1\n \n \n 39\n 4.737555\n 7.808870\n -0.000000\n 1\n \n \n 40\n 5.089185\n 5.396430\n -0.000000\n 1\n \n \n 41\n 5.321195\n 3.449890\n -0.000000\n 1\n \n \n 42\n 5.603365\n 1.032050\n -0.000000\n 1\n \n \n 43\n 0.066545\n 0.636500\n -0.000000\n 1\n \n \n 44\n 4.652785\n -1.225580\n 0.000000\n 1\n \n \n 45\n -3.876905\n -1.063970\n 0.000000\n 1\n \n \n 46\n -6.313145\n -1.526910\n 0.000000\n 1\n \n \n 47\n -8.173735\n 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\n \n 1574.0\n 6.119\n A'\n \n \n 1582.0\n 0.2195\n A'\n \n \n 1588.0\n 1.308\n A'\n \n \n 1598.0\n 1.967\n A'\n \n \n 1602.0\n 0.4664\n A'\n \n \n 1605.0\n 0.9216\n A'\n \n \n 1612.0\n 5.19\n A'\n \n \n 3045.0\n 2.532\n A'\n \n \n 3045.0\n 3.037\n A'\n \n \n 3046.0\n 17.33\n A'\n \n \n 3048.0\n 5.628\n A'\n \n \n 3049.0\n 9.177\n A'\n \n \n 3049.0\n 8.528\n A'\n \n \n 3049.0\n 4.081\n A'\n \n \n 3053.0\n 3.818\n A'\n \n \n 3054.0\n 14.76\n A'\n \n \n 3055.0\n 10.43\n A'\n \n \n 3061.0\n 22.2\n A'\n \n \n 3068.0\n 15.98\n A'\n \n \n 3069.0\n 33.46\n A'\n \n \n 3070.0\n 50.16\n A'\n \n \n 3078.0\n 45.82\n A'\n \n \n 3083.0\n 69.04\n A'\n \n \n 3088.0\n 11.14\n A'\n \n \n 3091.0\n 8.28\n A'\n \n \n 3105.0\n 43.7\n A'\n \n \n 3115.0\n 10.33\n A'\n \n \n \n \n\n"},{"idBenzenoid":34,"inchi":"1S/C37H58/c1-2-8-24-18-28-21-33-25(19-27(28)17-23(24)7-1)15-16-31-29-12-3-4-13-30(29)36-32-14-6-10-22-9-5-11-26(35(22)32)20-34(36)37(31)33/h22-37H,1-21H2","smiles":"C1CCC2CC3CC4C(CCC5C6CCCCC6C6C7CCCC8CCCC(CC6C45)C87)CC3CC2C1","selfies":"[C][C][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][Branch1][N][C][C][Ring1][N][C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][C][Ring1][=Branch2][Ring1][=N][C][C][Ring2][Ring1][=N][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"3-9-12-18-19-21-29-30-38","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.6667,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 2_3 2_4\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 5_5 5_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 5_6 4_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C -2.087194 4.693441 0.000000 \nC -1.295534 3.547351 0.000000 \nC -3.473214 4.569151 0.000000 \nC -1.886574 2.254561 0.000000 \nC -4.100884 3.290841 0.000000 \nC -3.298104 2.094691 0.000000 \nC -5.508814 3.184321 0.000000 \nC -3.865084 0.765351 0.000000 \nC -1.082404 1.110161 0.000000 \nC -6.076544 1.924381 0.000000 \nC -5.290634 0.766001 0.000000 \nC -2.975334 -0.435269 0.000000 \nC -1.532944 -0.218619 0.000000 \nC -3.448554 -1.828589 0.000000 \nC -0.531414 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4.619 5.218 3.534 5.395 48.19 7.958 0.9436 26.87 4.166 3.586 2.021 10.59 0.6112 1.274 0.3674 0.002 1.281 0.4267 2.294 0.2128 0.7486 5.339 0.511 1.836 3.01 3.765 0.5744 1.053 2.494 0.1817 1.566 4.413 2.39 0.3335 2.31 1.148 4.751 1.161 3.323 1.623 3.032 8.824 1.393 1.84 0.6307 0.3886 1.019 5.159 4.484 1.053 9.117 0.4593 1.626 2.784 0.7911 1.327 0.49 4.973 3.52 1.606 3.557 7.252 3.63 3.448 9.467 2.698 2.044 11.89 7.67 1.404 7.715 7.165 3.979 0.6126 1.689 4.246 0.1594 6.813 3.268 8.375 0.556 20.56 2.099 2.807 4.623 7.23 9.275 12.27 36.81 34.89 52.88 47.75 69.05 3.306 5.368 36.14 22.98 2.492 8.882","zeroPointEnergy":0.462453,"finalEnergy":-1422.317702,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-8-24-18-28-21-33-25(19-27(28)17-23(24)7-1)15-16-31-29-12-3-4-13-30(29)36-32-14-6-10-22-9-5-11-26(35(22)32)20-34(36)37(31)33/h22-37H,1-21H2\n \n 465.56412\n -1422.317702\n 0.462453\n C37H21\n 0\n Cs\n B3LYP\n 5\n 2\n 6\n 8\n 0\n \n \n 1\n -2.087194\n 4.693441\n 0.000000\n 6\n \n \n 2\n -1.295534\n 3.547351\n 0.000000\n 6\n \n \n 3\n -3.473214\n 4.569151\n 0.000000\n 6\n \n \n 4\n -1.886574\n 2.254561\n 0.000000\n 6\n \n \n 5\n -4.100884\n 3.290841\n 0.000000\n 6\n \n \n 6\n -3.298104\n 2.094691\n 0.000000\n 6\n \n \n 7\n -5.508814\n 3.184321\n 0.000000\n 6\n \n \n 8\n -3.865084\n 0.765351\n 0.000000\n 6\n \n \n 9\n -1.082404\n 1.110161\n 0.000000\n 6\n \n \n 10\n -6.076544\n 1.924381\n 0.000000\n 6\n \n \n 11\n -5.290634\n 0.766001\n 0.000000\n 6\n \n \n 12\n -2.975334\n -0.435269\n 0.000000\n 6\n \n \n 13\n -1.532944\n -0.218619\n 0.000000\n 6\n \n \n 14\n -3.448554\n -1.828589\n 0.000000\n 6\n \n \n 15\n -0.531414\n -1.325819\n 0.000000\n 6\n \n \n 16\n -4.815184\n -2.243649\n 0.000000\n 6\n \n \n 17\n -5.231194\n -3.562629\n 0.000000\n 6\n \n \n 18\n -2.486304\n -2.898089\n 0.000000\n 6\n \n \n 19\n -4.283734\n -4.589979\n 0.000000\n 6\n \n \n 20\n 3.862356\n 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1\n \n \n 41\n -6.118964\n 4.081921\n 0.000000\n 1\n \n \n 42\n -0.043024\n 1.320361\n 0.000000\n 1\n \n \n 43\n -7.156334\n 1.811921\n 0.000000\n 1\n \n \n 44\n -5.864424\n -0.131689\n 0.000000\n 1\n \n \n 45\n -5.611144\n -1.537209\n 0.000000\n 1\n \n \n 46\n -6.293564\n -3.784679\n 0.000000\n 1\n \n \n 47\n -4.581884\n -5.632969\n 0.000000\n 1\n \n \n 48\n 3.294336\n 2.199361\n 0.000000\n 1\n \n \n 49\n 5.400976\n 3.499521\n 0.000000\n 1\n \n \n 50\n 7.872256\n 3.554251\n 0.000000\n 1\n \n \n 51\n 1.334176\n 0.981431\n 0.000000\n 1\n \n \n 52\n -2.243254\n -5.059909\n 0.000000\n 1\n \n \n 53\n -0.585024\n -4.780619\n 0.000000\n 1\n \n \n 54\n 8.025796\n -0.752019\n 0.000000\n 1\n \n \n 55\n 5.907176\n -2.055869\n 0.000000\n 1\n \n \n 56\n 9.181756\n 1.433001\n 0.000000\n 1\n \n \n 57\n 3.715726\n -3.323519\n 0.000000\n 1\n \n \n 58\n 1.800266\n -4.559479\n 0.000000\n 1\n \n \n \n \n 24.0\n 0.0788\n A\n \n \n 31.0\n 0.0174\n A\n \n \n 45.0\n 0.0932\n A\n \n \n 58.0\n 0.3957\n A\n \n 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A\n \n \n 616.0\n 8.398\n A\n \n \n 625.0\n 2.177\n A\n \n \n 632.0\n 1.336\n A\n \n \n 636.0\n 3.057\n A\n \n \n 640.0\n 3.242\n A\n \n \n 643.0\n 0.2372\n A\n \n \n 672.0\n 2.441\n A\n \n \n 692.0\n 1.755\n A\n \n \n 695.0\n 3.801\n A\n \n \n 724.0\n 0.9955\n A\n \n \n 740.0\n 22.5\n A\n \n \n 744.0\n 14.25\n A\n \n \n 744.0\n 0.4932\n A\n \n \n 746.0\n 83.11\n A\n \n \n 752.0\n 2.267\n A\n \n \n 756.0\n 22.79\n A\n \n \n 760.0\n 0.9593\n A\n \n \n 767.0\n 6.082\n A\n \n \n 781.0\n 19.33\n A\n \n \n 784.0\n 5.425\n A\n \n \n 794.0\n 3.869\n A\n \n \n 804.0\n 7.202\n A\n \n \n 809.0\n 3.397\n A\n \n \n 815.0\n 20.94\n A\n \n \n 839.0\n 0.2258\n A\n \n \n 842.0\n 1.108\n A\n \n \n 853.0\n 13.01\n A\n \n \n 859.0\n 4.619\n A\n \n \n 868.0\n 5.218\n A\n \n \n 879.0\n 3.534\n A\n \n \n 884.0\n 5.395\n A\n \n \n 895.0\n 48.19\n A\n \n \n 900.0\n 7.958\n A\n \n \n 903.0\n 0.9436\n A\n \n \n 911.0\n 26.87\n A\n \n \n 922.0\n 4.166\n A\n \n \n 945.0\n 3.586\n A\n \n \n 949.0\n 2.021\n A\n \n \n 956.0\n 10.59\n A\n \n \n 960.0\n 0.6112\n A\n \n \n 962.0\n 1.274\n A\n \n \n 969.0\n 0.3674\n A\n \n \n 985.0\n 0.002\n A\n \n \n 990.0\n 1.281\n A\n \n \n 997.0\n 0.4267\n A\n \n \n 1000.0\n 2.294\n A\n \n \n 1026.0\n 0.2128\n A\n \n \n 1040.0\n 0.7486\n A\n \n \n 1051.0\n 5.339\n A\n \n \n 1062.0\n 0.511\n A\n \n \n 1087.0\n 1.836\n A\n \n \n 1107.0\n 3.01\n A\n \n \n 1115.0\n 3.765\n A\n \n \n 1119.0\n 0.5744\n A\n \n \n 1139.0\n 1.053\n A\n \n \n 1145.0\n 2.494\n A\n \n \n 1163.0\n 0.1817\n A\n \n \n 1165.0\n 1.566\n A\n \n \n 1170.0\n 4.413\n A\n \n \n 1179.0\n 2.39\n A\n \n \n 1187.0\n 0.3335\n A\n \n \n 1195.0\n 2.31\n A\n \n \n 1199.0\n 1.148\n A\n \n \n 1213.0\n 4.751\n A\n \n \n 1216.0\n 1.161\n A\n \n \n 1223.0\n 3.323\n A\n \n \n 1225.0\n 1.623\n A\n \n \n 1250.0\n 3.032\n A\n \n \n 1270.0\n 8.824\n A\n \n \n 1277.0\n 1.393\n A\n \n \n 1279.0\n 1.84\n A\n \n \n 1283.0\n 0.6307\n A\n \n \n 1296.0\n 0.3886\n A\n \n \n 1304.0\n 1.019\n A\n \n \n 1308.0\n 5.159\n A\n \n \n 1327.0\n 4.484\n A\n \n \n 1333.0\n 1.053\n A\n \n \n 1334.0\n 9.117\n A\n \n \n 1345.0\n 0.4593\n A\n \n \n 1351.0\n 1.626\n A\n \n \n 1372.0\n 2.784\n A\n \n \n 1378.0\n 0.7911\n A\n \n \n 1385.0\n 1.327\n A\n \n \n 1390.0\n 0.49\n A\n \n \n 1407.0\n 4.973\n A\n \n \n 1414.0\n 3.52\n A\n \n \n 1422.0\n 1.606\n A\n \n \n 1434.0\n 3.557\n A\n \n \n 1443.0\n 7.252\n A\n \n \n 1448.0\n 3.63\n A\n \n \n 1457.0\n 3.448\n A\n \n \n 1486.0\n 9.467\n A\n \n \n 1491.0\n 2.698\n A\n \n \n 1502.0\n 2.044\n A\n \n \n 1507.0\n 11.89\n A\n \n \n 1518.0\n 7.67\n A\n \n \n 1525.0\n 1.404\n A\n \n \n 1527.0\n 7.715\n A\n \n \n 1534.0\n 7.165\n A\n \n \n 1541.0\n 3.979\n A\n \n \n 1553.0\n 0.6126\n A\n \n \n 1579.0\n 1.689\n A\n \n \n 1588.0\n 4.246\n A\n \n \n 1591.0\n 0.1594\n A\n \n \n 1610.0\n 6.813\n A\n \n \n 3045.0\n 3.268\n A\n \n \n 3046.0\n 8.375\n A\n \n \n 3049.0\n 0.556\n A\n \n \n 3049.0\n 20.56\n A\n \n \n 3051.0\n 2.099\n A\n \n \n 3053.0\n 2.807\n A\n \n \n 3054.0\n 4.623\n A\n \n \n 3057.0\n 7.23\n A\n \n \n 3058.0\n 9.275\n A\n \n \n 3061.0\n 12.27\n A\n \n \n 3068.0\n 36.81\n A\n \n \n 3072.0\n 34.89\n A\n \n \n 3073.0\n 52.88\n A\n \n \n 3079.0\n 47.75\n A\n \n \n 3083.0\n 69.05\n A\n \n \n 3087.0\n 3.306\n A\n \n \n 3088.0\n 5.368\n A\n \n \n 3099.0\n 36.14\n A\n \n \n 3102.0\n 22.98\n A\n \n \n 3115.0\n 2.492\n A\n \n \n 3121.0\n 8.882\n A\n \n \n \n \n\n"},{"idBenzenoid":35,"inchi":"1S/C35H54/c1-3-9-24-20(6-1)12-14-29-31(24)19-22-8-5-11-26-28-15-13-23-18-21-7-2-4-10-25(21)27-16-17-30(34(28)33(23)27)35(29)32(22)26/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CCC1C2CC2CCCC3C4CCC5CC6CCCCC6C6CCC(C1C23)C4C56","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Branch1][N][C][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][Ring2][Ring1][C][C][Ring1][S][Ring1][Branch2]","label":"4-9-10-12-13-20-21-22-30","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -1_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -7_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne -5_10 -6_11\ne -5_10 -4_11\ne -6_11 -7_10\ne -7_10 -7_9\ne -3_10 -4_11\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -6.305019 0.636379 -0.505178 \nC -4.894763 0.749942 -0.432021 \nC -7.124522 1.695418 -0.150461 \nC -4.039952 -0.336687 -0.813320 \nC -4.303024 1.975606 0.000661 \nC -2.681853 -0.260858 -0.673130 \nC -6.547195 2.903663 0.290295 \nC -5.167070 3.038532 0.360071 \nC -2.842201 2.086970 0.053204 \nC -2.030665 0.916844 -0.167360 \nC -2.208291 3.314759 0.270467 \nC -0.601599 0.993488 0.015837 \nC -0.807309 3.451800 0.224236 \nC -0.231361 -1.448489 0.546234 \nC 0.580550 -2.562081 0.596063 \nC 0.255017 -0.173886 0.148948 \nC 1.956725 -2.499404 0.247272 \nC 0.014059 2.277839 0.082721 \nC 1.671217 -0.042179 -0.034938 \nC -0.193989 4.730339 0.324158 \nC 1.443458 2.427152 -0.001644 \nC 1.185049 4.855376 0.262172 \nC 2.807361 -3.673828 0.216171 \nC 2.504393 -1.215026 -0.036412 \nC 2.323245 -4.986957 0.456680 \nC 4.205145 -3.515240 -0.079706 \nC 3.164955 -6.085700 0.418558 \nC 2.264719 1.252034 -0.187688 \nC 3.915551 -1.086111 -0.310590 \nC 1.993890 3.723139 0.095093 \nC 3.659368 1.336968 -0.475290 \nC 5.047725 -4.664509 -0.111411 \nC 4.723400 -2.222669 -0.332205 \nC 4.542433 -5.924771 0.133682 \nC 4.450219 0.219689 -0.550736 \nH -6.734746 -0.302353 -0.843302 \nH -8.203769 1.596782 -0.206328 \nH -4.494595 -1.229471 -1.232740 \nH -2.073809 -1.088148 -1.012984 \nH -7.184213 3.732985 0.580755 \nH -4.755188 3.974796 0.717728 \nH -2.793634 4.214973 0.415916 \nH -1.261248 -1.545710 0.862266 \nH 0.149605 -3.498303 0.928879 \nH -0.825075 5.605380 0.446160 \nH 1.647300 5.833918 0.343116 \nH 1.271929 -5.144483 0.666168 \nH 2.766022 -7.077626 0.604948 \nH 3.067896 3.856632 0.062515 \nH 4.107536 2.306412 -0.655159 \nH 6.101801 -4.526597 -0.334953 \nH 5.783371 -2.115837 -0.547045 \nH 5.194015 -6.792162 0.106224 \nH 5.507138 0.311271 -0.782597 \n","weight":439.52676,"diameter":6,"frequencies":"29.0 35.0 59.0 68.0 84.0 107.0 115.0 143.0 172.0 189.0 207.0 213.0 240.0 250.0 257.0 284.0 297.0 306.0 341.0 356.0 371.0 409.0 413.0 419.0 434.0 450.0 472.0 482.0 503.0 509.0 517.0 518.0 524.0 532.0 533.0 548.0 554.0 582.0 588.0 596.0 603.0 606.0 642.0 654.0 662.0 679.0 686.0 691.0 737.0 739.0 747.0 749.0 752.0 756.0 767.0 771.0 783.0 792.0 800.0 805.0 823.0 832.0 847.0 849.0 853.0 870.0 875.0 882.0 882.0 884.0 920.0 931.0 938.0 940.0 953.0 958.0 962.0 979.0 980.0 982.0 1000.0 1026.0 1029.0 1038.0 1072.0 1081.0 1089.0 1122.0 1131.0 1149.0 1152.0 1164.0 1166.0 1176.0 1179.0 1187.0 1196.0 1199.0 1208.0 1221.0 1235.0 1241.0 1253.0 1266.0 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0.7048 3.128 4.768 0.5564 3.927 2.938 1.536 0.4968 0.9931 0.2179 7.156 0.4185 1.312 1.123 1.012 0.0377 2.248 0.7945 3.811 5.563 2.638 0.4481 4.131 9.384 0.2775 10.95 4.678 7.967 1.372 3.502 1.566 9.086 1.915 5.779 0.8158 0.4785 4.776 2.23 6.831 1.928 1.167 6.028 0.9397 7.755 16.31 14.54 15.58 42.54 27.64 31.6 30.92 26.73 4.525 51.26 24.91 44.38 7.118 13.89","zeroPointEnergy":0.42822,"finalEnergy":-1344.949586,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-3-9-24-20(6-1)12-14-29-31(24)19-22-8-5-11-26-28-15-13-23-18-21-7-2-4-10-25(21)27-16-17-30(34(28)33(23)27)35(29)32(22)26/h20-35H,1-19H2\n \n 439.52676\n -1344.949586\n 0.428220\n C35H19\n 0\n C1\n B3LYP\n 2\n 6\n 3\n 8\n 0\n \n \n 1\n -6.305019\n 0.636379\n -0.505178\n 6\n \n \n 2\n -4.894763\n 0.749942\n -0.432021\n 6\n \n \n 3\n -7.124522\n 1.695418\n -0.150461\n 6\n \n \n 4\n -4.039952\n -0.336687\n -0.813320\n 6\n \n \n 5\n -4.303024\n 1.975606\n 0.000661\n 6\n \n \n 6\n -2.681853\n -0.260858\n -0.673130\n 6\n \n \n 7\n -6.547195\n 2.903663\n 0.290295\n 6\n \n \n 8\n -5.167070\n 3.038532\n 0.360071\n 6\n \n \n 9\n -2.842201\n 2.086970\n 0.053204\n 6\n \n \n 10\n -2.030665\n 0.916844\n -0.167360\n 6\n \n \n 11\n -2.208291\n 3.314759\n 0.270467\n 6\n \n \n 12\n -0.601599\n 0.993488\n 0.015837\n 6\n \n \n 13\n -0.807309\n 3.451800\n 0.224236\n 6\n \n \n 14\n -0.231361\n -1.448489\n 0.546234\n 6\n \n \n 15\n 0.580550\n -2.562081\n 0.596063\n 6\n \n \n 16\n 0.255017\n -0.173886\n 0.148948\n 6\n \n \n 17\n 1.956725\n -2.499404\n 0.247272\n 6\n \n \n 18\n 0.014059\n 2.277839\n 0.082721\n 6\n \n \n 19\n 1.671217\n -0.042179\n -0.034938\n 6\n \n \n 20\n -0.193989\n 4.730339\n 0.324158\n 6\n \n \n 21\n 1.443458\n 2.427152\n -0.001644\n 6\n \n \n 22\n 1.185049\n 4.855376\n 0.262172\n 6\n \n \n 23\n 2.807361\n -3.673828\n 0.216171\n 6\n \n \n 24\n 2.504393\n -1.215026\n -0.036412\n 6\n \n \n 25\n 2.323245\n -4.986957\n 0.456680\n 6\n \n \n 26\n 4.205145\n -3.515240\n -0.079706\n 6\n \n \n 27\n 3.164955\n -6.085700\n 0.418558\n 6\n \n \n 28\n 2.264719\n 1.252034\n -0.187688\n 6\n \n \n 29\n 3.915551\n -1.086111\n -0.310590\n 6\n \n \n 30\n 1.993890\n 3.723139\n 0.095093\n 6\n \n \n 31\n 3.659368\n 1.336968\n -0.475290\n 6\n \n \n 32\n 5.047725\n -4.664509\n -0.111411\n 6\n \n \n 33\n 4.723400\n -2.222669\n -0.332205\n 6\n \n \n 34\n 4.542433\n -5.924771\n 0.133682\n 6\n \n \n 35\n 4.450219\n 0.219689\n -0.550736\n 6\n \n \n 36\n -6.734746\n -0.302353\n -0.843302\n 1\n \n \n 37\n -8.203769\n 1.596782\n -0.206328\n 1\n \n \n 38\n -4.494595\n -1.229471\n -1.232740\n 1\n \n \n 39\n -2.073809\n -1.088148\n -1.012984\n 1\n \n \n 40\n -7.184213\n 3.732985\n 0.580755\n 1\n \n \n 41\n -4.755188\n 3.974796\n 0.717728\n 1\n \n \n 42\n -2.793634\n 4.214973\n 0.415916\n 1\n \n \n 43\n -1.261248\n -1.545710\n 0.862266\n 1\n \n \n 44\n 0.149605\n -3.498303\n 0.928879\n 1\n \n \n 45\n -0.825075\n 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\n \n 371.0\n 0.4383\n A\n \n \n 409.0\n 1.167\n A\n \n \n 413.0\n 0.4913\n A\n \n \n 419.0\n 1.267\n A\n \n \n 434.0\n 2.813\n A\n \n \n 450.0\n 6.039\n A\n \n \n 472.0\n 2.223\n A\n \n \n 482.0\n 2.179\n A\n \n \n 503.0\n 0.7935\n A\n \n \n 509.0\n 0.4164\n A\n \n \n 517.0\n 4.09\n A\n \n \n 518.0\n 0.2316\n A\n \n \n 524.0\n 1.232\n A\n \n \n 532.0\n 0.6063\n A\n \n \n 533.0\n 0.8716\n A\n \n \n 548.0\n 0.7695\n A\n \n \n 554.0\n 3.661\n A\n \n \n 582.0\n 1.871\n A\n \n \n 588.0\n 5.322\n A\n \n \n 596.0\n 1.944\n A\n \n \n 603.0\n 1.649\n A\n \n \n 606.0\n 0.4746\n A\n \n \n 642.0\n 5.043\n A\n \n \n 654.0\n 10.08\n A\n \n \n 662.0\n 0.9157\n A\n \n \n 679.0\n 2.804\n A\n \n \n 686.0\n 5.778\n A\n \n \n 691.0\n 14.31\n A\n \n \n 737.0\n 21.15\n A\n \n \n 739.0\n 2.863\n A\n \n \n 747.0\n 33.21\n A\n \n \n 749.0\n 3.713\n A\n \n \n 752.0\n 24.43\n A\n \n \n 756.0\n 0.6067\n A\n \n \n 767.0\n 4.547\n A\n \n \n 771.0\n 33.94\n A\n \n \n 783.0\n 27.81\n A\n \n \n 792.0\n 2.468\n A\n \n \n 800.0\n 3.158\n A\n \n \n 805.0\n 2.345\n A\n \n \n 823.0\n 45.22\n A\n \n \n 832.0\n 4.385\n A\n \n \n 847.0\n 3.19\n A\n \n \n 849.0\n 17.01\n A\n \n \n 853.0\n 12.8\n A\n \n \n 870.0\n 4.314\n A\n \n \n 875.0\n 6.475\n A\n \n \n 882.0\n 4.32\n A\n \n \n 882.0\n 38.74\n A\n \n \n 884.0\n 0.803\n A\n \n \n 920.0\n 1.389\n A\n \n \n 931.0\n 1.09\n A\n \n \n 938.0\n 5.663\n A\n \n \n 940.0\n 0.5766\n A\n \n \n 953.0\n 0.8637\n A\n \n \n 958.0\n 3.251\n A\n \n \n 962.0\n 0.4596\n A\n \n \n 979.0\n 0.1701\n A\n \n \n 980.0\n 0.1332\n A\n \n \n 982.0\n 0.0199\n A\n \n \n 1000.0\n 0.1508\n A\n \n \n 1026.0\n 3.904\n A\n \n \n 1029.0\n 1.628\n A\n \n \n 1038.0\n 4.363\n A\n \n \n 1072.0\n 2.672\n A\n \n \n 1081.0\n 0.5245\n A\n \n \n 1089.0\n 0.4675\n A\n \n \n 1122.0\n 0.1002\n A\n \n \n 1131.0\n 0.2827\n A\n \n \n 1149.0\n 1.706\n A\n \n \n 1152.0\n 1.591\n A\n \n \n 1164.0\n 0.0215\n A\n \n \n 1166.0\n 2.595\n A\n \n \n 1176.0\n 4.964\n A\n \n \n 1179.0\n 2.448\n A\n \n \n 1187.0\n 0.9119\n A\n \n \n 1196.0\n 6.024\n A\n \n \n 1199.0\n 3.061\n A\n \n \n 1208.0\n 0.7048\n A\n \n \n 1221.0\n 3.128\n A\n \n \n 1235.0\n 4.768\n A\n \n \n 1241.0\n 0.5564\n A\n \n \n 1253.0\n 3.927\n A\n \n \n 1266.0\n 2.938\n A\n \n \n 1285.0\n 1.536\n A\n \n \n 1296.0\n 0.4968\n A\n \n \n 1300.0\n 0.9931\n A\n \n \n 1317.0\n 0.2179\n A\n \n \n 1322.0\n 7.156\n A\n \n \n 1324.0\n 0.4185\n A\n \n \n 1337.0\n 1.312\n A\n \n \n 1344.0\n 1.123\n A\n \n \n 1350.0\n 1.012\n A\n \n \n 1361.0\n 0.0377\n A\n \n \n 1381.0\n 2.248\n A\n \n \n 1390.0\n 0.7945\n A\n \n \n 1397.0\n 3.811\n A\n \n \n 1409.0\n 5.563\n A\n \n \n 1417.0\n 2.638\n A\n \n \n 1419.0\n 0.4481\n A\n \n \n 1438.0\n 4.131\n A\n \n \n 1449.0\n 9.384\n A\n \n \n 1458.0\n 0.2775\n A\n \n \n 1469.0\n 10.95\n A\n \n \n 1482.0\n 4.678\n A\n \n \n 1485.0\n 7.967\n A\n \n \n 1503.0\n 1.372\n A\n \n \n 1514.0\n 3.502\n A\n \n \n 1530.0\n 1.566\n A\n \n \n 1535.0\n 9.086\n A\n \n \n 1541.0\n 1.915\n A\n \n \n 1547.0\n 5.779\n A\n \n \n 1547.0\n 0.8158\n A\n \n \n 1561.0\n 0.4785\n A\n \n \n 1576.0\n 4.776\n A\n \n \n 1590.0\n 2.23\n A\n \n \n 1590.0\n 6.831\n A\n \n \n 3049.0\n 1.928\n A\n \n \n 3050.0\n 1.167\n A\n \n \n 3051.0\n 6.028\n A\n \n \n 3054.0\n 0.9397\n A\n \n \n 3056.0\n 7.755\n A\n \n \n 3057.0\n 16.31\n A\n \n \n 3061.0\n 14.54\n A\n \n \n 3061.0\n 15.58\n A\n \n \n 3071.0\n 42.54\n A\n \n \n 3074.0\n 27.64\n A\n \n \n 3075.0\n 31.6\n A\n \n \n 3081.0\n 30.92\n A\n \n \n 3082.0\n 26.73\n A\n \n \n 3086.0\n 4.525\n A\n \n \n 3093.0\n 51.26\n A\n \n \n 3093.0\n 24.91\n A\n \n \n 3101.0\n 44.38\n A\n \n \n 3102.0\n 7.118\n A\n \n \n 3111.0\n 13.89\n A\n \n \n \n \n\n"},{"idBenzenoid":36,"inchi":"1S/C36H20/c1-2-8-22-16-27-20-32-28(19-26(27)15-21(22)7-1)18-25-11-6-13-30-34(25)36(32)31-14-5-10-24-17-23-9-3-4-12-29(23)35(30)33(24)31/h1-20H","smiles":"c1ccc2cc3cc4c(cc3cc2c1)cc1cccc2c1c4c1cccc3cc4ccccc4c2c31","selfies":"[C][=C][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring1][#Branch2][Ring1][=C]","label":"2-11-18-20-27-28-29-36-38","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.7,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 4_0 5_1 5_2 4_3 3_2 3_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \n","geometry":"C -1.022800 -3.161152 -1.682848 \nC -0.420107 -1.901750 -1.447936 \nC -2.314356 -3.404844 -1.277893 \nC -1.109324 -0.859897 -0.824733 \nC -3.092700 -2.363803 -0.685331 \nC -2.511391 -1.050555 -0.522597 \nC -4.420074 -2.577080 -0.293814 \nC -3.319625 0.033603 -0.094966 \nC -0.494553 0.436054 -0.514599 \nC -5.172999 -1.567464 0.323265 \nC -4.613862 -0.238508 0.463414 \nC -6.486844 -1.834414 0.826016 \nC -5.369777 0.708522 1.225665 \nC -2.786521 1.385789 -0.309161 \nC -7.200187 -0.873027 1.499978 \nC -6.615774 0.403011 1.730490 \nC 4.109505 -1.261177 0.377614 \nC 5.483667 -1.056598 0.505740 \nC 3.219902 -0.200917 0.087527 \nC 6.395812 -2.129583 0.791616 \nC 6.022271 0.287901 0.342676 \nC 7.742255 -1.901001 0.909393 \nC 1.832360 -0.411480 -0.064751 \nC 0.933916 0.627100 -0.347586 \nC 3.756019 1.144027 -0.057658 \nC -1.349489 1.552453 -0.423109 \nC 1.469307 1.988130 -0.389928 \nC -3.597568 2.505721 -0.464202 \nC -0.802364 2.898103 -0.489998 \nC -3.055974 3.811063 -0.610069 \nC 7.441635 0.476589 0.474941 \nC 5.152460 1.342658 0.070710 \nC 8.272685 -0.578289 0.748326 \nC 2.854356 2.197979 -0.276904 \nC 0.577311 3.076977 -0.515335 \nC -1.699019 4.011143 -0.585929 \nH -0.445572 -3.938337 -2.173350 \nH 0.595377 -1.745785 -1.786326 \nH -2.769539 -4.380853 -1.416204 \nH -4.867649 -3.555564 -0.445981 \nH -6.897731 -2.829576 0.681448 \nH -4.929208 1.668877 1.458190 \nH -8.190634 -1.091067 1.886100 \nH -7.148485 1.135792 2.328217 \nH 3.708221 -2.264749 0.495127 \nH 5.991590 -3.130665 0.913047 \nH 8.419650 -2.720767 1.126057 \nH 1.459468 -1.415545 0.092303 \nH -4.672617 2.389894 -0.497176 \nH -3.733254 4.651117 -0.725468 \nH 7.841391 1.479354 0.352927 \nH 5.551556 2.347439 -0.042834 \nH 9.342148 -0.421117 0.845707 \nH 3.232615 3.215865 -0.324432 \nH 0.983265 4.080700 -0.607325 \nH -1.278745 5.009705 -0.658050 \n","weight":452.54544,"diameter":6,"frequencies":"24.0 42.0 53.0 69.0 90.0 105.0 114.0 123.0 156.0 164.0 195.0 217.0 239.0 248.0 262.0 272.0 285.0 310.0 327.0 336.0 347.0 355.0 385.0 401.0 421.0 440.0 444.0 461.0 466.0 474.0 492.0 499.0 508.0 522.0 531.0 537.0 542.0 561.0 583.0 594.0 621.0 628.0 630.0 635.0 641.0 648.0 656.0 704.0 707.0 724.0 730.0 739.0 739.0 742.0 754.0 757.0 763.0 771.0 784.0 787.0 793.0 805.0 832.0 834.0 841.0 851.0 855.0 871.0 884.0 889.0 903.0 908.0 910.0 912.0 915.0 921.0 931.0 942.0 956.0 961.0 973.0 978.0 985.0 993.0 996.0 999.0 1020.0 1062.0 1067.0 1077.0 1115.0 1125.0 1140.0 1154.0 1162.0 1162.0 1169.0 1179.0 1181.0 1188.0 1198.0 1211.0 1225.0 1232.0 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1.157 0.1418 0.3019 1.148 0.1529 1.523 1.622 0.9783 1.124 1.186 0.4089 2.841 6.331 0.1649 12.31 0.1808 3.746 25.67 16.64 2.551 4.027 1.15 0.6444 2.48 5.83 3.029 2.349 2.323 1.017 0.5932 9.806 1.815 1.961 0.9911 2.188 2.882 1.594 0.7389 2.095 1.909 0.2026 0.0448 1.933 1.152 7.302 8.167 5.851 16.43 6.43 3.64 3.263 2.339 2.783 8.221 9.676 14.59 7.684 1.194 2.353 19.48 36.7 65.95 38.52 68.39 75.55 2.042 4.615 7.568 18.32","zeroPointEnergy":0.445819,"finalEnergy":-1383.621597,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-2-8-22-16-27-20-32-28(19-26(27)15-21(22)7-1)18-25-11-6-13-30-34(25)36(32)31-14-5-10-24-17-23-9-3-4-12-29(23)35(30)33(24)31/h1-20H\n \n 452.54544\n -1383.621597\n 0.445819\n C36H20\n 0\n C1\n B3LYP\n 6\n 0\n 6\n 8\n 0\n \n \n 1\n -1.022800\n -3.161152\n -1.682848\n 6\n \n \n 2\n -0.420107\n -1.901750\n -1.447936\n 6\n \n \n 3\n -2.314356\n -3.404844\n -1.277893\n 6\n \n \n 4\n -1.109324\n -0.859897\n -0.824733\n 6\n \n \n 5\n -3.092700\n -2.363803\n -0.685331\n 6\n \n \n 6\n -2.511391\n -1.050555\n -0.522597\n 6\n \n \n 7\n -4.420074\n -2.577080\n -0.293814\n 6\n \n \n 8\n -3.319625\n 0.033603\n -0.094966\n 6\n \n \n 9\n -0.494553\n 0.436054\n -0.514599\n 6\n \n \n 10\n -5.172999\n -1.567464\n 0.323265\n 6\n \n \n 11\n -4.613862\n -0.238508\n 0.463414\n 6\n \n \n 12\n -6.486844\n -1.834414\n 0.826016\n 6\n \n \n 13\n -5.369777\n 0.708522\n 1.225665\n 6\n \n \n 14\n -2.786521\n 1.385789\n -0.309161\n 6\n \n \n 15\n -7.200187\n -0.873027\n 1.499978\n 6\n \n \n 16\n -6.615774\n 0.403011\n 1.730490\n 6\n \n \n 17\n 4.109505\n -1.261177\n 0.377614\n 6\n \n \n 18\n 5.483667\n -1.056598\n 0.505740\n 6\n \n \n 19\n 3.219902\n -0.200917\n 0.087527\n 6\n \n \n 20\n 6.395812\n -2.129583\n 0.791616\n 6\n \n \n 21\n 6.022271\n 0.287901\n 0.342676\n 6\n \n \n 22\n 7.742255\n -1.901001\n 0.909393\n 6\n \n \n 23\n 1.832360\n -0.411480\n -0.064751\n 6\n \n \n 24\n 0.933916\n 0.627100\n -0.347586\n 6\n \n \n 25\n 3.756019\n 1.144027\n -0.057658\n 6\n \n \n 26\n -1.349489\n 1.552453\n -0.423109\n 6\n \n \n 27\n 1.469307\n 1.988130\n -0.389928\n 6\n \n \n 28\n -3.597568\n 2.505721\n -0.464202\n 6\n \n \n 29\n -0.802364\n 2.898103\n -0.489998\n 6\n \n \n 30\n -3.055974\n 3.811063\n -0.610069\n 6\n \n \n 31\n 7.441635\n 0.476589\n 0.474941\n 6\n \n \n 32\n 5.152460\n 1.342658\n 0.070710\n 6\n \n \n 33\n 8.272685\n -0.578289\n 0.748326\n 6\n \n \n 34\n 2.854356\n 2.197979\n -0.276904\n 6\n \n \n 35\n 0.577311\n 3.076977\n -0.515335\n 6\n \n \n 36\n -1.699019\n 4.011143\n -0.585929\n 6\n \n \n 37\n -0.445572\n -3.938337\n -2.173350\n 1\n \n \n 38\n 0.595377\n -1.745785\n -1.786326\n 1\n \n \n 39\n -2.769539\n -4.380853\n -1.416204\n 1\n \n \n 40\n -4.867649\n -3.555564\n -0.445981\n 1\n \n \n 41\n -6.897731\n -2.829576\n 0.681448\n 1\n \n \n 42\n -4.929208\n 1.668877\n 1.458190\n 1\n \n \n 43\n -8.190634\n -1.091067\n 1.886100\n 1\n \n \n 44\n -7.148485\n 1.135792\n 2.328217\n 1\n \n \n 45\n 3.708221\n -2.264749\n 0.495127\n 1\n \n \n 46\n 5.991590\n -3.130665\n 0.913047\n 1\n \n \n 47\n 8.419650\n -2.720767\n 1.126057\n 1\n \n \n 48\n 1.459468\n -1.415545\n 0.092303\n 1\n \n \n 49\n -4.672617\n 2.389894\n -0.497176\n 1\n \n \n 50\n -3.733254\n 4.651117\n -0.725468\n 1\n \n \n 51\n 7.841391\n 1.479354\n 0.352927\n 1\n \n \n 52\n 5.551556\n 2.347439\n -0.042834\n 1\n \n \n 53\n 9.342148\n -0.421117\n 0.845707\n 1\n \n \n 54\n 3.232615\n 3.215865\n -0.324432\n 1\n \n \n 55\n 0.983265\n 4.080700\n -0.607325\n 1\n \n \n 56\n -1.278745\n 5.009705\n -0.658050\n 1\n \n \n \n \n 24.0\n 0.1208\n A\n \n \n 42.0\n 0.0225\n A\n \n \n 53.0\n 0.388\n A\n \n \n 69.0\n 0.6019\n A\n \n \n 90.0\n 0.2562\n A\n \n \n 105.0\n 1.559\n A\n \n \n 114.0\n 0.0651\n A\n \n \n 123.0\n 0.377\n A\n \n \n 156.0\n 0.2275\n A\n \n \n 164.0\n 0.1015\n A\n \n \n 195.0\n 0.4956\n A\n \n \n 217.0\n 0.6828\n A\n \n \n 239.0\n 0.0892\n A\n \n \n 248.0\n 0.5444\n A\n \n \n 262.0\n 0.3318\n A\n \n \n 272.0\n 1.559\n A\n \n \n 285.0\n 0.0731\n A\n \n \n 310.0\n 0.2576\n A\n \n \n 327.0\n 1.93\n A\n \n \n 336.0\n 0.1675\n A\n \n \n 347.0\n 0.8693\n A\n \n \n 355.0\n 0.249\n A\n \n \n 385.0\n 2.416\n A\n \n \n 401.0\n 1.715\n A\n \n \n 421.0\n 0.8219\n A\n \n \n 440.0\n 0.3551\n A\n \n \n 444.0\n 0.3874\n A\n \n \n 461.0\n 2.25\n A\n \n \n 466.0\n 12.25\n A\n \n \n 474.0\n 1.35\n A\n \n \n 492.0\n 4.191\n A\n \n \n 499.0\n 2.223\n A\n \n \n 508.0\n 1.25\n A\n \n \n 522.0\n 0.1624\n A\n \n \n 531.0\n 4.878\n A\n \n \n 537.0\n 4.594\n A\n \n \n 542.0\n 0.6455\n A\n \n \n 561.0\n 2.388\n A\n \n \n 583.0\n 0.8418\n A\n \n \n 594.0\n 5.844\n A\n \n \n 621.0\n 3.516\n A\n \n \n 628.0\n 8.332\n A\n \n \n 630.0\n 5.915\n A\n \n \n 635.0\n 1.906\n A\n \n \n 641.0\n 1.09\n A\n \n \n 648.0\n 6.608\n A\n \n \n 656.0\n 3.216\n A\n \n \n 704.0\n 9.512\n A\n \n \n 707.0\n 5.394\n A\n \n \n 724.0\n 6.426\n A\n \n \n 730.0\n 17.25\n A\n \n \n 739.0\n 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\n\n"},{"idBenzenoid":37,"inchi":"1S/C37H58/c1-2-10-23-18-32-30(17-22(23)9-1)28-15-7-8-16-29(28)34-21-33-27-14-6-3-11-24(27)19-31-26-13-5-4-12-25(26)20-35(36(31)33)37(32)34/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CC2C1)C1CCCCC1C1CC2C4CCCCC4CC4C5CCCCC5CC(C42)C31","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][Ring1][#Branch2][Ring2][Ring1][C][C][Ring2][Ring1][S][Ring2][Ring1][Branch1]","label":"2-9-10-11-21-30-31-32-39","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7619,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne -1_5 -1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne 2_8 3_9\ne 1_9 1_10\ne 4_8 3_9\ne -1_10 -2_11\ne -1_10 0_11\ne -2_11 -2_12\ne 1_10 0_11\ne 0_11 0_12\ne -2_12 -1_13\ne 0_12 -1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \nh -1_10 0_11 0_12 -1_13 -2_12 -2_11 \n","geometry":"C 1.878591 5.842072 -0.676968 \nC 1.578328 4.465164 -0.460656 \nC 0.915225 6.705992 -1.154161 \nC 2.545855 3.533985 -0.021388 \nC 0.254045 3.988648 -0.743747 \nC 2.256223 2.189229 0.191052 \nC -0.394778 6.232205 -1.445726 \nC -0.715905 4.906028 -1.248900 \nC -0.038302 2.625532 -0.522392 \nC 3.306382 1.225454 0.551464 \nC 0.901801 1.719408 -0.016635 \nC 4.596999 1.643461 0.946173 \nC 3.035884 -0.167342 0.458123 \nC 5.609698 0.729608 1.208986 \nC 0.593286 0.300644 0.175051 \nC 4.081674 -1.078421 0.731332 \nC 1.664320 -0.632433 0.182148 \nC 5.351637 -0.644441 1.091342 \nC -0.756074 -0.213308 0.308988 \nC 1.386012 -1.990859 -0.035249 \nC -1.823580 0.586176 0.756469 \nC -3.157732 0.111585 0.844289 \nC -1.016405 -1.613964 0.067123 \nC -4.204327 0.973712 1.278684 \nC -5.514883 0.536322 1.325125 \nC -3.465132 -1.237248 0.477194 \nC -5.823815 -0.785921 0.936800 \nC 0.079668 -2.494792 -0.185009 \nC -2.364513 -2.126814 0.110886 \nC -0.168236 -3.888808 -0.518944 \nC -4.817317 -1.649774 0.525107 \nC -2.573904 -3.476960 -0.171338 \nC 0.857494 -4.802335 -0.869953 \nC -1.518705 -4.364661 -0.502566 \nC 0.573365 -6.125043 -1.172890 \nC -1.783440 -5.728753 -0.813103 \nC -0.759403 -6.596121 -1.139893 \nH 2.881887 6.198928 -0.461478 \nH 1.152420 7.752870 -1.314381 \nH 3.559427 3.896442 0.106169 \nH -1.140199 6.923418 -1.825842 \nH -1.714572 4.540562 -1.471086 \nH -1.022006 2.273245 -0.804857 \nH 4.806967 2.699535 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1240.0\n 2.603\n A\n \n \n 1248.0\n 1.97\n A\n \n \n 1257.0\n 4.193\n A\n \n \n 1274.0\n 1.414\n A\n \n \n 1288.0\n 5.294\n A\n \n \n 1293.0\n 0.6637\n A\n \n \n 1297.0\n 2.065\n A\n \n \n 1301.0\n 1.052\n A\n \n \n 1318.0\n 0.7046\n A\n \n \n 1326.0\n 7.127\n A\n \n \n 1333.0\n 0.5997\n A\n \n \n 1338.0\n 1.352\n A\n \n \n 1341.0\n 1.934\n A\n \n \n 1352.0\n 2.832\n A\n \n \n 1367.0\n 2.101\n A\n \n \n 1372.0\n 5.565\n A\n \n \n 1378.0\n 0.1048\n A\n \n \n 1400.0\n 2.84\n A\n \n \n 1415.0\n 1.159\n A\n \n \n 1419.0\n 18.26\n A\n \n \n 1427.0\n 0.6983\n A\n \n \n 1432.0\n 2.847\n A\n \n \n 1449.0\n 1.819\n A\n \n \n 1459.0\n 11.55\n A\n \n \n 1471.0\n 13.85\n A\n \n \n 1477.0\n 12.34\n A\n \n \n 1485.0\n 20.55\n A\n \n \n 1495.0\n 2.179\n A\n \n \n 1510.0\n 21.96\n A\n \n \n 1527.0\n 0.8431\n A\n \n \n 1530.0\n 5.85\n A\n \n \n 1540.0\n 0.4723\n A\n \n \n 1541.0\n 2.876\n A\n \n \n 1550.0\n 0.1626\n A\n \n \n 1572.0\n 1.838\n A\n \n \n 1578.0\n 2.652\n A\n \n \n 1585.0\n 0.1931\n A\n \n \n 1586.0\n 1.772\n A\n \n \n 1601.0\n 0.1375\n A\n \n \n 3049.0\n 5.483\n A\n \n \n 3050.0\n 2.782\n A\n \n \n 3050.0\n 1.661\n A\n \n \n 3052.0\n 0.1661\n A\n \n \n 3057.0\n 0.6565\n A\n \n \n 3061.0\n 2.612\n A\n \n \n 3061.0\n 13.52\n A\n \n \n 3068.0\n 20.62\n A\n \n \n 3070.0\n 35.86\n A\n \n \n 3073.0\n 23.55\n A\n \n \n 3076.0\n 16.22\n A\n \n \n 3077.0\n 23.79\n A\n \n \n 3081.0\n 16.27\n A\n \n \n 3083.0\n 62.72\n A\n \n \n 3088.0\n 22.44\n A\n \n \n 3088.0\n 41.59\n A\n \n \n 3092.0\n 18.39\n A\n \n \n 3093.0\n 40.07\n A\n \n \n 3096.0\n 27.07\n A\n \n \n 3098.0\n 2.126\n A\n \n \n 3123.0\n 17.15\n A\n \n \n \n \n\n"},{"idBenzenoid":38,"inchi":"1S/C35H54/c1-2-11-24-20(6-1)14-16-27-25-12-5-9-22-15-17-28-29-18-23-10-3-7-21-8-4-13-26(32(21)23)30(29)19-31(34(24)27)35(28)33(22)25/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CCC1C3CCCC4CCC5C6CC7CCCC8CCCC(C6CC(C21)C5C43)C87","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][Ring1][N][C][C][Branch1][Branch2][C][Ring2][Ring1][=N][Ring2][Ring1][Branch2][C][Ring1][P][C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2][C][Ring1][N][Ring1][S]","label":"2-3-9-10-11-12-19-22-31","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.6842,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -5_6 -6_7\ne -1_6 -2_7\ne -2_7 -2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -3_10 -2_11\ne -1_10 -2_11\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -4.072118 3.864838 -0.337661 \nC -2.943214 3.024154 -0.166013 \nC -3.966292 5.251750 -0.191321 \nC -3.040752 1.620745 -0.292108 \nC -1.671910 3.614646 0.158976 \nC -1.932376 0.766210 -0.129711 \nC -2.745096 5.836790 0.129323 \nC -1.578004 5.038761 0.311482 \nC -0.324441 5.613282 0.639068 \nC -0.517712 2.788763 0.324507 \nC 0.792267 4.805162 0.808549 \nC -2.050299 -0.677184 -0.186339 \nC -0.641902 1.339028 0.140802 \nC -3.323357 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-1.671910\n 3.614646\n 0.158976\n 6\n \n \n 6\n -1.932376\n 0.766210\n -0.129711\n 6\n \n \n 7\n -2.745096\n 5.836790\n 0.129323\n 6\n \n \n 8\n -1.578004\n 5.038761\n 0.311482\n 6\n \n \n 9\n -0.324441\n 5.613282\n 0.639068\n 6\n \n \n 10\n -0.517712\n 2.788763\n 0.324507\n 6\n \n \n 11\n 0.792267\n 4.805162\n 0.808549\n 6\n \n \n 12\n -2.050299\n -0.677184\n -0.186339\n 6\n \n \n 13\n -0.641902\n 1.339028\n 0.140802\n 6\n \n \n 14\n -3.323357\n -1.321283\n -0.312645\n 6\n \n \n 15\n -0.889140\n -1.495688\n -0.078561\n 6\n \n \n 16\n -3.448319\n -2.683293\n -0.288034\n 6\n \n \n 17\n 0.702744\n 3.415392\n 0.653666\n 6\n \n \n 18\n 0.478545\n 0.494627\n 0.194386\n 6\n \n \n 19\n -1.016631\n -2.922735\n -0.006937\n 6\n \n \n 20\n 0.414958\n -0.891119\n 0.001963\n 6\n \n \n 21\n -2.309330\n -3.528150\n -0.108553\n 6\n \n \n 22\n 0.133682\n -3.741850\n 0.222555\n 6\n \n \n 23\n -2.436820\n -4.930002\n -0.002466\n 6\n \n \n 24\n 1.608531\n -1.739665\n -0.007436\n 6\n \n \n 25\n -0.047007\n -5.130767\n 0.327850\n 6\n \n \n 26\n 1.460216\n -3.118571\n 0.270717\n 6\n \n \n 27\n -1.314811\n -5.717509\n 0.213730\n 6\n \n \n 28\n 2.945814\n -1.224537\n -0.269346\n 6\n \n \n 29\n 2.618645\n -3.895906\n 0.582453\n 6\n \n \n 30\n 3.206747\n 0.004128\n -0.945055\n 6\n \n \n 31\n 4.498011\n 0.456210\n -1.160494\n 6\n \n \n 32\n 4.084810\n -2.030945\n 0.072004\n 6\n \n \n 33\n 5.608444\n -0.295513\n -0.715062\n 6\n \n \n 34\n 3.876871\n -3.357480\n 0.549333\n 6\n \n \n 35\n 5.398094\n -1.527111\n -0.126200\n 6\n \n \n 36\n -5.028701\n 3.413426\n -0.583557\n 1\n \n \n 37\n -4.844655\n 5.874687\n -0.327262\n 1\n \n \n 38\n -4.016407\n 1.212413\n -0.525547\n 1\n \n \n 39\n -2.664599\n 6.913345\n 0.245041\n 1\n \n \n 40\n -0.250607\n 6.690145\n 0.756934\n 1\n \n \n 41\n 1.748764\n 5.249723\n 1.064690\n 1\n \n \n 42\n -4.218310\n -0.720700\n -0.411910\n 1\n \n \n 43\n -4.427281\n -3.144863\n -0.377347\n 1\n \n \n 44\n 1.599540\n 2.826251\n 0.799778\n 1\n \n \n 45\n 1.439166\n 0.928605\n 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386.0\n 0.7586\n A\n \n \n 416.0\n 1.227\n A\n \n \n 431.0\n 0.889\n A\n \n \n 437.0\n 1.171\n A\n \n \n 443.0\n 2.608\n A\n \n \n 454.0\n 0.7578\n A\n \n \n 471.0\n 0.2092\n A\n \n \n 484.0\n 2.621\n A\n \n \n 493.0\n 0.903\n A\n \n \n 502.0\n 2.038\n A\n \n \n 510.0\n 0.6165\n A\n \n \n 518.0\n 0.1354\n A\n \n \n 527.0\n 5.345\n A\n \n \n 528.0\n 0.2125\n A\n \n \n 542.0\n 5.021\n A\n \n \n 545.0\n 5.365\n A\n \n \n 573.0\n 0.7489\n A\n \n \n 580.0\n 2.876\n A\n \n \n 583.0\n 0.4234\n A\n \n \n 596.0\n 1.902\n A\n \n \n 608.0\n 2.508\n A\n \n \n 611.0\n 0.5926\n A\n \n \n 616.0\n 0.664\n A\n \n \n 627.0\n 0.6503\n A\n \n \n 658.0\n 5.123\n A\n \n \n 673.0\n 1.025\n A\n \n \n 698.0\n 6.737\n A\n \n \n 703.0\n 2.196\n A\n \n \n 711.0\n 13.19\n A\n \n \n 746.0\n 5.377\n A\n \n \n 748.0\n 59.42\n A\n \n \n 750.0\n 1.696\n A\n \n \n 753.0\n 3.171\n A\n \n \n 760.0\n 8.822\n A\n \n \n 763.0\n 3.661\n A\n \n \n 779.0\n 1.526\n A\n \n \n 782.0\n 1.855\n A\n \n \n 791.0\n 6.033\n A\n \n \n 797.0\n 3.534\n A\n \n \n 805.0\n 3.507\n A\n \n \n 815.0\n 100.7\n A\n \n \n 828.0\n 18.18\n A\n \n \n 837.0\n 0.803\n A\n \n \n 841.0\n 39.17\n A\n \n \n 857.0\n 1.523\n A\n \n \n 866.0\n 13.99\n A\n \n \n 870.0\n 3.734\n A\n \n \n 885.0\n 2.856\n A\n \n \n 890.0\n 1.026\n A\n \n \n 891.0\n 1.897\n A\n \n \n 911.0\n 10.52\n A\n \n \n 917.0\n 1.299\n A\n \n \n 943.0\n 2.142\n A\n \n \n 948.0\n 1.993\n A\n \n \n 952.0\n 0.1595\n A\n \n \n 959.0\n 0.0394\n A\n \n \n 964.0\n 1.919\n A\n \n \n 968.0\n 0.429\n A\n \n \n 969.0\n 0.7473\n A\n \n \n 986.0\n 1.391\n A\n \n \n 995.0\n 1.207\n A\n \n \n 1034.0\n 3.685\n A\n \n \n 1044.0\n 1.807\n A\n \n \n 1054.0\n 0.5743\n A\n \n \n 1073.0\n 0.7985\n A\n \n \n 1078.0\n 2.473\n A\n \n \n 1094.0\n 1.745\n A\n \n \n 1111.0\n 0.4572\n A\n \n \n 1120.0\n 1.521\n A\n \n \n 1139.0\n 1.46\n A\n \n \n 1157.0\n 1.056\n A\n \n \n 1165.0\n 1.263\n A\n \n \n 1167.0\n 6.14\n A\n \n \n 1170.0\n 0.627\n A\n \n \n 1184.0\n 2.218\n A\n \n \n 1195.0\n 2.862\n A\n \n \n 1198.0\n 3.355\n A\n \n \n 1202.0\n 0.9445\n A\n \n \n 1212.0\n 1.5\n A\n \n \n 1224.0\n 0.3284\n A\n \n \n 1231.0\n 1.424\n A\n \n \n 1247.0\n 0.7675\n A\n \n \n 1252.0\n 1.506\n A\n \n \n 1265.0\n 2.077\n A\n \n \n 1277.0\n 1.086\n A\n \n \n 1294.0\n 3.626\n A\n \n \n 1301.0\n 8.936\n A\n \n \n 1313.0\n 5.221\n A\n \n \n 1325.0\n 5.556\n A\n \n \n 1330.0\n 1.258\n A\n \n \n 1340.0\n 4.876\n A\n \n \n 1342.0\n 0.5012\n A\n \n \n 1347.0\n 3.918\n A\n \n \n 1358.0\n 10.77\n A\n \n \n 1378.0\n 1.794\n A\n \n \n 1391.0\n 3.366\n A\n \n \n 1402.0\n 7.33\n A\n \n \n 1413.0\n 1.679\n A\n \n \n 1417.0\n 0.8497\n A\n \n \n 1427.0\n 5.71\n A\n \n \n 1432.0\n 2.497\n A\n \n \n 1445.0\n 6.699\n A\n \n \n 1454.0\n 1.471\n A\n \n \n 1461.0\n 0.5251\n A\n \n \n 1487.0\n 0.5055\n A\n \n \n 1497.0\n 6.584\n A\n \n \n 1502.0\n 2.857\n A\n \n \n 1513.0\n 2.709\n A\n \n \n 1521.0\n 4.677\n A\n \n \n 1534.0\n 4.947\n A\n \n \n 1537.0\n 6.791\n A\n \n \n 1549.0\n 9.795\n A\n \n \n 1555.0\n 5.392\n A\n \n \n 1570.0\n 11.73\n A\n \n \n 1581.0\n 4.008\n A\n \n \n 1589.0\n 1.331\n A\n \n \n 1594.0\n 0.0888\n A\n \n \n 3050.0\n 1.864\n A\n \n \n 3051.0\n 1.797\n A\n \n \n 3053.0\n 2.716\n A\n \n \n 3053.0\n 3.236\n A\n \n \n 3056.0\n 5.286\n A\n \n \n 3057.0\n 17.02\n A\n \n \n 3061.0\n 10.83\n A\n \n \n 3062.0\n 20.91\n A\n \n \n 3071.0\n 42.61\n A\n \n \n 3072.0\n 51.86\n A\n \n \n 3078.0\n 56.9\n A\n \n \n 3080.0\n 47.47\n A\n \n \n 3080.0\n 13.1\n A\n \n \n 3091.0\n 1.896\n A\n \n \n 3092.0\n 12.95\n A\n \n \n 3102.0\n 31.41\n A\n \n \n 3106.0\n 8.29\n A\n \n \n 3107.0\n 44.81\n A\n \n \n 3139.0\n 3.639\n A\n \n \n \n \n\n"},{"idBenzenoid":39,"inchi":"1S/C37H58/c1-2-8-24-18-31-27(17-23(24)7-1)15-16-30-36-29-14-6-12-22-11-5-13-28(35(22)29)21-34(36)32-19-25-9-3-4-10-26(25)20-33(32)37(30)31/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CCC4C3C3CC5CCCCC5CC3C3CC5CCCC6CCCC(C65)C34)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][=N][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"2-11-18-19-20-28-30-31-32","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.6667,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -2_11 -2_12\ne -4_12 -3_13\ne -2_12 -3_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \n","geometry":"C -5.737122 1.089365 -0.235701 \nC -4.437506 0.525715 -0.157536 \nC -6.867143 0.272410 -0.321113 \nC -3.276467 1.329957 -0.136659 \nC -4.284997 -0.898771 -0.155567 \nC -1.987555 0.797202 0.011562 \nC -6.733007 -1.113509 -0.362174 \nC -5.449195 -1.726017 -0.303455 \nC -5.285548 -3.129864 -0.420633 \nC -2.976650 -1.479037 -0.057295 \nC -4.010059 -3.680247 -0.445719 \nC -0.922620 3.059900 0.029175 \nC 0.185895 3.926984 0.116549 \nC -0.803887 1.670818 0.057025 \nC 0.056335 5.347894 0.084280 \nC 1.489477 3.350440 0.284990 \nC 1.163016 6.157625 0.220557 \nC -1.825841 -0.612171 0.172212 \nC 0.517423 1.084231 0.147464 \nC -2.875023 -2.877496 -0.280185 \nC -0.511213 -1.136381 0.506651 \nC 2.613834 4.218332 0.436616 \nC 1.611084 1.946482 0.304599 \nC 2.455381 5.586428 0.401854 \nC 0.650856 -0.369540 0.257065 \nC -0.353016 -2.406859 1.176582 \nC 1.934464 -1.067061 0.204028 \nC 0.872181 -2.966357 1.388003 \nC 3.051134 -0.587525 -0.498906 \nC 2.049113 -2.374823 0.821875 \nC 4.278863 -1.279427 -0.535314 \nC 3.274642 -3.047030 0.823183 \nC 5.407553 -0.780653 -1.258530 \nC 4.409941 -2.527909 0.175359 \nC 6.602991 -1.462742 -1.260386 \nC 5.667431 -3.207071 0.152491 \nC 6.735751 -2.688383 -0.543308 \nH -5.841305 2.170252 -0.235066 \nH -7.853908 0.721447 -0.372391 \nH -3.418757 2.399093 -0.229352 \nH -7.609610 -1.747406 -0.455379 \nH -6.163618 -3.758723 -0.531810 \nH -3.883528 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19.39 2.532 33.78 2.642 0.3107 11.19 0.7528 0.934 8.254 0.5176 2.795 34.0 2.291 0.7143 8.097 0.7332 55.38 2.486 29.67 14.87 2.937 0.5331 1.042 0.0084 10.58 0.8276 0.8605 0.4933 0.8418 0.017 0.0092 1.023 2.247 2.355 1.485 0.7678 0.3924 5.25 2.185 2.38 1.474 1.577 0.9131 1.346 1.825 1.94 2.704 2.134 3.874 0.1426 4.185 2.007 5.968 2.844 1.679 2.631 6.931 1.016 3.877 1.363 5.122 6.094 3.511 1.543 2.618 2.867 0.3312 1.289 0.502 0.926 3.608 7.189 2.02 4.715 1.295 1.155 2.168 4.569 2.244 12.4 7.064 4.323 11.11 3.105 10.35 0.3412 3.279 1.909 5.466 2.06 2.215 1.761 6.832 9.975 1.303 1.7 1.667 0.1644 3.522 12.02 10.35 43.17 16.68 46.86 15.54 63.74 59.04 61.45 4.299 20.1 7.442 2.851 7.989","zeroPointEnergy":0.462444,"finalEnergy":-1422.323789,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-8-24-18-31-27(17-23(24)7-1)15-16-30-36-29-14-6-12-22-11-5-13-28(35(22)29)21-34(36)32-19-25-9-3-4-10-26(25)20-33(32)37(30)31/h22-37H,1-21H2\n \n 465.56412\n -1422.323789\n 0.462444\n C37H21\n 0\n C1\n B3LYP\n 5\n 2\n 6\n 8\n 0\n \n \n 1\n -5.737122\n 1.089365\n -0.235701\n 6\n \n \n 2\n -4.437506\n 0.525715\n -0.157536\n 6\n \n \n 3\n -6.867143\n 0.272410\n -0.321113\n 6\n \n \n 4\n -3.276467\n 1.329957\n -0.136659\n 6\n \n \n 5\n -4.284997\n -0.898771\n -0.155567\n 6\n \n \n 6\n -1.987555\n 0.797202\n 0.011562\n 6\n \n \n 7\n -6.733007\n -1.113509\n -0.362174\n 6\n \n \n 8\n -5.449195\n -1.726017\n -0.303455\n 6\n \n \n 9\n -5.285548\n -3.129864\n -0.420633\n 6\n \n \n 10\n -2.976650\n -1.479037\n -0.057295\n 6\n \n \n 11\n -4.010059\n -3.680247\n -0.445719\n 6\n \n \n 12\n -0.922620\n 3.059900\n 0.029175\n 6\n \n \n 13\n 0.185895\n 3.926984\n 0.116549\n 6\n \n \n 14\n -0.803887\n 1.670818\n 0.057025\n 6\n \n \n 15\n 0.056335\n 5.347894\n 0.084280\n 6\n \n \n 16\n 1.489477\n 3.350440\n 0.284990\n 6\n \n \n 17\n 1.163016\n 6.157625\n 0.220557\n 6\n \n \n 18\n -1.825841\n -0.612171\n 0.172212\n 6\n \n \n 19\n 0.517423\n 1.084231\n 0.147464\n 6\n \n \n 20\n -2.875023\n -2.877496\n -0.280185\n 6\n \n \n 21\n -0.511213\n -1.136381\n 0.506651\n 6\n \n \n 22\n 2.613834\n 4.218332\n 0.436616\n 6\n \n \n 23\n 1.611084\n 1.946482\n 0.304599\n 6\n \n \n 24\n 2.455381\n 5.586428\n 0.401854\n 6\n \n \n 25\n 0.650856\n -0.369540\n 0.257065\n 6\n \n \n 26\n -0.353016\n -2.406859\n 1.176582\n 6\n \n \n 27\n 1.934464\n -1.067061\n 0.204028\n 6\n \n \n 28\n 0.872181\n -2.966357\n 1.388003\n 6\n \n \n 29\n 3.051134\n -0.587525\n -0.498906\n 6\n \n \n 30\n 2.049113\n -2.374823\n 0.821875\n 6\n \n \n 31\n 4.278863\n -1.279427\n -0.535314\n 6\n \n \n 32\n 3.274642\n -3.047030\n 0.823183\n 6\n \n \n 33\n 5.407553\n -0.780653\n -1.258530\n 6\n \n \n 34\n 4.409941\n -2.527909\n 0.175359\n 6\n \n \n 35\n 6.602991\n -1.462742\n -1.260386\n 6\n \n \n 36\n 5.667431\n 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884.0\n 55.38\n A\n \n \n 887.0\n 2.486\n A\n \n \n 893.0\n 29.67\n A\n \n \n 902.0\n 14.87\n A\n \n \n 906.0\n 2.937\n A\n \n \n 913.0\n 0.5331\n A\n \n \n 922.0\n 1.042\n A\n \n \n 941.0\n 0.0084\n A\n \n \n 952.0\n 10.58\n A\n \n \n 959.0\n 0.8276\n A\n \n \n 961.0\n 0.8605\n A\n \n \n 965.0\n 0.4933\n A\n \n \n 977.0\n 0.8418\n A\n \n \n 984.0\n 0.017\n A\n \n \n 985.0\n 0.0092\n A\n \n \n 991.0\n 1.023\n A\n \n \n 1008.0\n 2.247\n A\n \n \n 1010.0\n 2.355\n A\n \n \n 1027.0\n 1.485\n A\n \n \n 1044.0\n 0.7678\n A\n \n \n 1077.0\n 0.3924\n A\n \n \n 1087.0\n 5.25\n A\n \n \n 1091.0\n 2.185\n A\n \n \n 1114.0\n 2.38\n A\n \n \n 1126.0\n 1.474\n A\n \n \n 1142.0\n 1.577\n A\n \n \n 1155.0\n 0.9131\n A\n \n \n 1160.0\n 1.346\n A\n \n \n 1167.0\n 1.825\n A\n \n \n 1168.0\n 1.94\n A\n \n \n 1175.0\n 2.704\n A\n \n \n 1185.0\n 2.134\n A\n \n \n 1193.0\n 3.874\n A\n \n \n 1197.0\n 0.1426\n A\n \n \n 1213.0\n 4.185\n A\n \n \n 1218.0\n 2.007\n A\n \n \n 1231.0\n 5.968\n A\n \n \n 1240.0\n 2.844\n A\n \n \n 1247.0\n 1.679\n A\n \n \n 1258.0\n 2.631\n A\n \n \n 1273.0\n 6.931\n A\n \n \n 1278.0\n 1.016\n A\n \n \n 1295.0\n 3.877\n A\n \n \n 1302.0\n 1.363\n A\n \n \n 1312.0\n 5.122\n A\n \n \n 1316.0\n 6.094\n A\n \n \n 1326.0\n 3.511\n A\n \n \n 1329.0\n 1.543\n A\n \n \n 1341.0\n 2.618\n A\n \n \n 1343.0\n 2.867\n A\n \n \n 1355.0\n 0.3312\n A\n \n \n 1372.0\n 1.289\n A\n \n \n 1379.0\n 0.502\n A\n \n \n 1383.0\n 0.926\n A\n \n \n 1391.0\n 3.608\n A\n \n \n 1408.0\n 7.189\n A\n \n \n 1412.0\n 2.02\n A\n \n \n 1419.0\n 4.715\n A\n \n \n 1431.0\n 1.295\n A\n \n \n 1444.0\n 1.155\n A\n \n \n 1452.0\n 2.168\n A\n \n \n 1463.0\n 4.569\n A\n \n \n 1465.0\n 2.244\n A\n \n \n 1484.0\n 12.4\n A\n \n \n 1496.0\n 7.064\n A\n \n \n 1510.0\n 4.323\n A\n \n \n 1519.0\n 11.11\n A\n \n \n 1530.0\n 3.105\n A\n \n \n 1532.0\n 10.35\n A\n \n \n 1539.0\n 0.3412\n A\n \n \n 1543.0\n 3.279\n A\n \n \n 1563.0\n 1.909\n A\n \n \n 1569.0\n 5.466\n A\n \n \n 1586.0\n 2.06\n A\n \n \n 1603.0\n 2.215\n A\n \n \n 1604.0\n 1.761\n A\n \n \n 3046.0\n 6.832\n A\n \n \n 3049.0\n 9.975\n A\n \n \n 3049.0\n 1.303\n A\n \n \n 3051.0\n 1.7\n A\n \n \n 3052.0\n 1.667\n A\n \n \n 3052.0\n 0.1644\n A\n \n \n 3054.0\n 3.522\n A\n \n \n 3059.0\n 12.02\n A\n \n \n 3061.0\n 10.35\n A\n \n \n 3068.0\n 43.17\n A\n \n \n 3068.0\n 16.68\n A\n \n \n 3073.0\n 46.86\n A\n \n \n 3076.0\n 15.54\n A\n \n \n 3079.0\n 63.74\n A\n \n \n 3082.0\n 59.04\n A\n \n \n 3083.0\n 61.45\n A\n \n \n 3087.0\n 4.299\n A\n \n \n 3098.0\n 20.1\n A\n \n \n 3098.0\n 7.442\n A\n \n \n 3110.0\n 2.851\n A\n \n \n 3115.0\n 7.989\n A\n \n \n \n \n\n"},{"idBenzenoid":40,"inchi":"1S/C36H20/c1-3-10-27-22(8-1)18-26-19-24-15-16-25-20-32-28-11-4-2-7-21(28)17-23-9-5-13-30(33(23)32)36(25)35(24)31-14-6-12-29(27)34(26)31/h1-20H","smiles":"c1ccc2c(c1)cc1cc3ccc4cc5c6ccccc6cc6cccc(c65)c4c3c3cccc2c13","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][Ring2][Ring1][S][=C][Ring2][Ring1][=N][Ring1][=Branch1]","label":"2-10-11-18-20-27-28-29-36","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.7,"graphFile":"p DIMACS 36 44 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 4_0 5_1 5_2 4_3 3_2 3_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \n","geometry":"C -2.118361 -2.042663 -1.496475 \nC -1.957048 -3.395418 -1.210910 \nC -1.154938 -1.111707 -1.105125 \nC -0.779255 -3.864459 -0.593176 \nC -2.715744 1.393143 1.564257 \nC -1.487310 0.781605 1.242232 \nC -2.932606 2.726271 1.279386 \nC -0.453311 1.484235 0.614699 \nC 0.003243 -1.508842 -0.415646 \nC -1.885124 3.522243 0.732578 \nC -0.611860 2.908086 0.443277 \nC -2.050823 4.901612 0.513625 \nC 0.493439 3.723749 0.062417 \nC 0.822587 0.842230 0.240369 \nC -1.002426 5.708667 0.046896 \nC 0.302213 5.127794 -0.176669 \nC -1.191921 7.108671 -0.187778 \nC 1.343281 5.987079 -0.636183 \nC 1.779768 3.106690 0.024169 \nC -0.158578 7.901953 -0.625861 \nC 1.124010 7.331116 -0.856199 \nC -0.552693 -5.286507 -0.324974 \nC 0.232326 -2.912835 -0.250073 \nC -1.539348 -6.276514 -0.537875 \nC 0.722581 -5.703330 0.178155 \nC -1.290015 -7.617925 -0.274457 \nC 1.030024 -0.533088 0.017465 \nC 1.530430 -3.380966 0.190555 \nC 1.968188 1.743138 0.154906 \nC 2.382344 -1.064027 0.176498 \nC 3.302516 1.190879 0.166245 \nC 0.955943 -7.081071 0.434336 \nC 1.745189 -4.735219 0.390663 \nC -0.031095 -8.025788 0.213242 \nC 2.586305 -2.422962 0.303843 \nC 3.498045 -0.147834 0.243294 \nH -3.003023 -1.705326 -2.026927 \nH -2.732837 -4.090588 -1.507251 \nH -1.310324 -0.064599 -1.328574 \nH -1.353432 -0.267657 1.470573 \nH -3.493878 0.800520 2.034338 \nH -3.886728 3.195623 1.499433 \nH -3.014117 5.356714 0.727800 \nH -2.177493 7.530436 -0.012183 \nH 2.325270 5.576929 -0.840313 \nH 2.662301 3.725171 -0.093371 \nH -0.315290 8.961254 -0.802045 \nH 1.933223 7.959548 -1.214117 \nH -2.519914 -5.994030 -0.902572 \nH -2.069554 -8.353895 -0.443054 \nH 4.141274 1.880437 0.146917 \nH 1.929530 -7.380795 0.811700 \nH 2.727124 -5.077759 0.706389 \nH 0.159315 -9.074790 0.415799 \nH 3.591278 -2.789117 0.496951 \nH 4.497300 -0.566081 0.318801 \n","weight":452.54544,"diameter":6,"frequencies":"20.0 38.0 48.0 70.0 86.0 101.0 110.0 127.0 144.0 168.0 179.0 217.0 233.0 237.0 256.0 271.0 287.0 295.0 324.0 344.0 351.0 363.0 373.0 386.0 427.0 437.0 444.0 449.0 480.0 486.0 497.0 502.0 512.0 521.0 526.0 534.0 544.0 562.0 564.0 601.0 610.0 616.0 620.0 624.0 635.0 645.0 651.0 657.0 689.0 709.0 728.0 736.0 740.0 746.0 750.0 756.0 763.0 764.0 775.0 788.0 799.0 805.0 813.0 837.0 838.0 843.0 861.0 863.0 872.0 879.0 887.0 900.0 907.0 911.0 917.0 937.0 945.0 949.0 964.0 973.0 974.0 978.0 981.0 1010.0 1023.0 1026.0 1041.0 1064.0 1068.0 1077.0 1090.0 1115.0 1131.0 1136.0 1152.0 1162.0 1167.0 1176.0 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1.015 0.4796 0.9289 1.09 0.3825 8.131 0.7479 0.7198 7.484 0.8345 0.6711 3.666 1.913 0.7617 0.9649 3.134 5.844 1.053 3.229 2.84 0.8565 1.126 1.017 0.1447 2.715 5.964 0.783 2.634 5.718 0.7294 11.01 3.897 13.46 0.5999 1.654 0.5547 1.328 1.875 0.2341 3.163 8.143 18.56 1.387 10.74 2.745 3.247 3.292 8.758 0.2347 5.016 3.789 1.885 1.294 15.78 20.07 0.2771 1.215 3.128 1.11 0.4223 5.271 22.45 1.527 5.411 15.42 21.03 28.16 24.26 45.01 42.26 69.81 42.01 58.35 52.67 4.708 6.057","zeroPointEnergy":0.445371,"finalEnergy":-1383.617315,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-3-10-27-22(8-1)18-26-19-24-15-16-25-20-32-28-11-4-2-7-21(28)17-23-9-5-13-30(33(23)32)36(25)35(24)31-14-6-12-29(27)34(26)31/h1-20H\n \n 452.54544\n -1383.617315\n 0.445371\n C36H20\n 0\n C1\n B3LYP\n 4\n 2\n 6\n 8\n 0\n \n \n 1\n -2.118361\n -2.042663\n -1.496475\n 6\n \n \n 2\n -1.957048\n -3.395418\n -1.210910\n 6\n \n \n 3\n -1.154938\n -1.111707\n -1.105125\n 6\n \n \n 4\n -0.779255\n -3.864459\n -0.593176\n 6\n \n \n 5\n -2.715744\n 1.393143\n 1.564257\n 6\n \n \n 6\n -1.487310\n 0.781605\n 1.242232\n 6\n \n \n 7\n -2.932606\n 2.726271\n 1.279386\n 6\n \n \n 8\n -0.453311\n 1.484235\n 0.614699\n 6\n \n \n 9\n 0.003243\n -1.508842\n -0.415646\n 6\n \n \n 10\n -1.885124\n 3.522243\n 0.732578\n 6\n \n \n 11\n -0.611860\n 2.908086\n 0.443277\n 6\n \n \n 12\n -2.050823\n 4.901612\n 0.513625\n 6\n \n \n 13\n 0.493439\n 3.723749\n 0.062417\n 6\n \n \n 14\n 0.822587\n 0.842230\n 0.240369\n 6\n \n \n 15\n -1.002426\n 5.708667\n 0.046896\n 6\n \n \n 16\n 0.302213\n 5.127794\n -0.176669\n 6\n \n \n 17\n -1.191921\n 7.108671\n -0.187778\n 6\n \n \n 18\n 1.343281\n 5.987079\n -0.636183\n 6\n \n \n 19\n 1.779768\n 3.106690\n 0.024169\n 6\n \n \n 20\n -0.158578\n 7.901953\n -0.625861\n 6\n \n \n 21\n 1.124010\n 7.331116\n -0.856199\n 6\n \n \n 22\n -0.552693\n -5.286507\n -0.324974\n 6\n \n \n 23\n 0.232326\n -2.912835\n -0.250073\n 6\n \n \n 24\n -1.539348\n -6.276514\n -0.537875\n 6\n \n \n 25\n 0.722581\n -5.703330\n 0.178155\n 6\n \n \n 26\n -1.290015\n -7.617925\n -0.274457\n 6\n \n \n 27\n 1.030024\n -0.533088\n 0.017465\n 6\n \n \n 28\n 1.530430\n -3.380966\n 0.190555\n 6\n \n \n 29\n 1.968188\n 1.743138\n 0.154906\n 6\n \n \n 30\n 2.382344\n -1.064027\n 0.176498\n 6\n \n \n 31\n 3.302516\n 1.190879\n 0.166245\n 6\n \n \n 32\n 0.955943\n -7.081071\n 0.434336\n 6\n \n \n 33\n 1.745189\n -4.735219\n 0.390663\n 6\n \n \n 34\n -0.031095\n -8.025788\n 0.213242\n 6\n \n \n 35\n 2.586305\n -2.422962\n 0.303843\n 6\n \n \n 36\n 3.498045\n -0.147834\n 0.243294\n 6\n \n \n 37\n -3.003023\n -1.705326\n -2.026927\n 1\n \n \n 38\n -2.732837\n -4.090588\n -1.507251\n 1\n \n \n 39\n -1.310324\n -0.064599\n -1.328574\n 1\n \n \n 40\n -1.353432\n -0.267657\n 1.470573\n 1\n \n \n 41\n -3.493878\n 0.800520\n 2.034338\n 1\n \n \n 42\n -3.886728\n 3.195623\n 1.499433\n 1\n \n \n 43\n -3.014117\n 5.356714\n 0.727800\n 1\n \n \n 44\n -2.177493\n 7.530436\n -0.012183\n 1\n \n \n 45\n 2.325270\n 5.576929\n -0.840313\n 1\n \n \n 46\n 2.662301\n 3.725171\n -0.093371\n 1\n \n \n 47\n -0.315290\n 8.961254\n -0.802045\n 1\n \n \n 48\n 1.933223\n 7.959548\n -1.214117\n 1\n \n \n 49\n -2.519914\n -5.994030\n -0.902572\n 1\n \n \n 50\n -2.069554\n -8.353895\n -0.443054\n 1\n \n \n 51\n 4.141274\n 1.880437\n 0.146917\n 1\n \n \n 52\n 1.929530\n -7.380795\n 0.811700\n 1\n \n \n 53\n 2.727124\n -5.077759\n 0.706389\n 1\n \n \n 54\n 0.159315\n -9.074790\n 0.415799\n 1\n \n \n 55\n 3.591278\n -2.789117\n 0.496951\n 1\n \n \n 56\n 4.497300\n -0.566081\n 0.318801\n 1\n \n \n \n \n 20.0\n 0.0561\n A\n \n \n 38.0\n 0.0007\n A\n \n \n 48.0\n 0.0223\n A\n \n \n 70.0\n 0.0473\n A\n \n \n 86.0\n 0.0538\n A\n \n \n 101.0\n 0.7129\n A\n \n \n 110.0\n 1.3\n A\n \n \n 127.0\n 1.857\n A\n \n \n 144.0\n 1.259\n A\n \n \n 168.0\n 0.1826\n A\n \n \n 179.0\n 1.188\n A\n \n \n 217.0\n 0.961\n A\n \n \n 233.0\n 0.327\n A\n \n \n 237.0\n 0.1286\n A\n \n \n 256.0\n 0.4649\n A\n \n \n 271.0\n 0.4087\n A\n \n \n 287.0\n 0.6813\n A\n \n \n 295.0\n 0.472\n A\n \n \n 324.0\n 0.0618\n A\n \n \n 344.0\n 0.6546\n A\n \n \n 351.0\n 5.295\n A\n \n \n 363.0\n 2.184\n A\n \n \n 373.0\n 3.577\n A\n \n \n 386.0\n 0.0927\n A\n \n \n 427.0\n 2.449\n A\n \n \n 437.0\n 1.216\n A\n \n \n 444.0\n 0.2895\n A\n \n \n 449.0\n 3.917\n A\n \n \n 480.0\n 1.963\n A\n \n \n 486.0\n 6.369\n A\n \n \n 497.0\n 2.209\n A\n \n \n 502.0\n 2.778\n A\n \n \n 512.0\n 1.53\n A\n \n \n 521.0\n 3.734\n A\n \n \n 526.0\n 1.991\n A\n \n \n 534.0\n 4.013\n A\n \n \n 544.0\n 2.412\n A\n \n \n 562.0\n 0.5644\n A\n \n \n 564.0\n 10.0\n A\n \n \n 601.0\n 7.779\n A\n \n \n 610.0\n 2.935\n A\n \n \n 616.0\n 16.91\n A\n \n \n 620.0\n 4.699\n A\n \n \n 624.0\n 4.375\n A\n \n \n 635.0\n 1.14\n A\n \n \n 645.0\n 18.68\n A\n \n \n 651.0\n 7.464\n A\n \n \n 657.0\n 6.39\n A\n \n \n 689.0\n 6.636\n A\n \n \n 709.0\n 2.481\n A\n \n \n 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A1\n \n \n \n \n\n"},{"idBenzenoid":42,"inchi":"1S/C36H20/c1-2-9-23-19-31-25(17-22(23)8-1)18-24-14-16-30-28-15-13-21-7-3-4-10-26(21)32(28)20-33-27-11-5-6-12-29(27)35(31)34(24)36(30)33/h1-20H","smiles":"c1ccc2cc3c(cc2c1)cc1ccc2c4ccc5ccccc5c4cc4c5ccccc5c3c1c24","selfies":"[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2]","label":"2-9-11-19-20-28-29-36-37","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.6,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 5_1 5_2\ne 5_1 6_0\ne 5_2 4_3\ne 5_2 6_3\ne 4_3 4_4\ne 6_0 7_1\ne 7_1 7_2\ne 7_2 6_3\ne 6_3 6_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 6_4 5_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 6_0 7_1 7_2 6_3 5_2 5_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 5_2 6_3 6_4 5_5 4_4 4_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \n","geometry":"C -1.444679 3.826070 -1.164840 \nC -1.892864 2.524762 -0.987965 \nC -0.095026 4.136976 -0.934224 \nC -1.027136 1.484697 -0.558240 \nC 0.790284 3.123815 -0.595740 \nC 0.363730 1.785427 -0.426137 \nC 1.325564 0.699628 -0.219528 \nC -1.494982 0.109242 -0.363799 \nC 2.678296 0.940003 0.021416 \nC 3.640385 -0.084370 0.084236 \nC 0.875348 -0.652674 -0.347799 \nC 5.543670 1.512354 0.584942 \nC 5.052547 0.205251 0.339796 \nC 6.890703 1.747943 0.820128 \nC 5.993007 -0.870307 0.347803 \nC 3.217871 -1.436010 -0.128430 \nC 7.813143 0.681515 0.821184 \nC 7.364340 -0.607484 0.588412 \nC 5.528934 -2.207523 0.113984 \nC -3.856283 0.676914 0.334484 \nC -5.201768 0.322451 0.525396 \nC -2.888569 -0.233339 -0.133291 \nC -6.172773 1.262562 1.001179 \nC -5.630660 -1.028750 0.237297 \nC -7.488817 0.900148 1.158544 \nC -0.541580 -0.932272 -0.423485 \nC -3.307913 -1.615800 -0.301609 \nC 1.825918 -1.714506 -0.334142 \nC -0.977876 -2.309671 -0.529344 \nC 4.210221 -2.476929 -0.107766 \nC 1.344243 -3.063958 -0.517236 \nC -7.012855 -1.366456 0.411777 \nC -4.664478 -1.962308 -0.150814 \nC -7.914898 -0.430722 0.855867 \nC -2.329046 -2.610140 -0.543309 \nC 0.017736 -3.343288 -0.619745 \nH -2.133279 4.593005 -1.504484 \nH -2.918906 2.290869 -1.234854 \nH 0.265078 5.152314 -1.064421 \nH 1.841472 3.367774 -0.505275 \nH 3.003492 1.959857 0.163461 \nH 4.864499 2.356180 0.596618 \nH 7.234997 2.760359 1.005765 \nH 8.865457 0.872166 1.005036 \nH 8.061190 -1.440926 0.588381 \nH 6.257084 -3.013473 0.121623 \nH -3.561201 1.681352 0.608632 \nH -5.847230 2.273951 1.228123 \nH -8.216098 1.623215 1.513585 \nH 3.913056 -3.504450 -0.270842 \nH 2.051725 -3.880919 -0.565257 \nH -7.331148 -2.380989 0.189115 \nH -4.956143 -2.998727 -0.300712 \nH -8.959312 -0.696362 0.984746 \nH -2.648462 -3.640533 -0.673765 \nH -0.320010 -4.367915 -0.744477 \n","weight":452.54544,"diameter":6,"frequencies":"20.0 34.0 60.0 62.0 79.0 84.0 110.0 122.0 151.0 161.0 171.0 204.0 209.0 230.0 252.0 271.0 281.0 298.0 321.0 340.0 362.0 381.0 392.0 397.0 412.0 413.0 454.0 464.0 471.0 490.0 505.0 512.0 517.0 527.0 531.0 538.0 555.0 565.0 575.0 592.0 602.0 607.0 627.0 633.0 649.0 656.0 664.0 680.0 697.0 729.0 737.0 739.0 743.0 750.0 751.0 756.0 763.0 769.0 775.0 786.0 796.0 815.0 821.0 839.0 842.0 857.0 862.0 865.0 869.0 873.0 880.0 905.0 911.0 920.0 928.0 936.0 952.0 952.0 960.0 961.0 965.0 981.0 985.0 993.0 1003.0 1034.0 1042.0 1051.0 1065.0 1090.0 1113.0 1132.0 1149.0 1155.0 1158.0 1166.0 1171.0 1172.0 1177.0 1201.0 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1.001179\n 6\n \n \n 24\n -5.630660\n -1.028750\n 0.237297\n 6\n \n \n 25\n -7.488817\n 0.900148\n 1.158544\n 6\n \n \n 26\n -0.541580\n -0.932272\n -0.423485\n 6\n \n \n 27\n -3.307913\n -1.615800\n -0.301609\n 6\n \n \n 28\n 1.825918\n -1.714506\n -0.334142\n 6\n \n \n 29\n -0.977876\n -2.309671\n -0.529344\n 6\n \n \n 30\n 4.210221\n -2.476929\n -0.107766\n 6\n \n \n 31\n 1.344243\n -3.063958\n -0.517236\n 6\n \n \n 32\n -7.012855\n -1.366456\n 0.411777\n 6\n \n \n 33\n -4.664478\n -1.962308\n -0.150814\n 6\n \n \n 34\n -7.914898\n -0.430722\n 0.855867\n 6\n \n \n 35\n -2.329046\n -2.610140\n -0.543309\n 6\n \n \n 36\n 0.017736\n -3.343288\n -0.619745\n 6\n \n \n 37\n -2.133279\n 4.593005\n -1.504484\n 1\n \n \n 38\n -2.918906\n 2.290869\n -1.234854\n 1\n \n \n 39\n 0.265078\n 5.152314\n -1.064421\n 1\n \n \n 40\n 1.841472\n 3.367774\n -0.505275\n 1\n \n \n 41\n 3.003492\n 1.959857\n 0.163461\n 1\n \n \n 42\n 4.864499\n 2.356180\n 0.596618\n 1\n \n \n 43\n 7.234997\n 2.760359\n 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1.182\n A\n \n \n 1090.0\n 1.154\n A\n \n \n 1113.0\n 2.074\n A\n \n \n 1132.0\n 2.29\n A\n \n \n 1149.0\n 2.794\n A\n \n \n 1155.0\n 2.088\n A\n \n \n 1158.0\n 2.233\n A\n \n \n 1166.0\n 0.4614\n A\n \n \n 1171.0\n 1.132\n A\n \n \n 1172.0\n 0.8357\n A\n \n \n 1177.0\n 1.619\n A\n \n \n 1201.0\n 0.5275\n A\n \n \n 1211.0\n 0.7804\n A\n \n \n 1214.0\n 0.9822\n A\n \n \n 1229.0\n 9.538\n A\n \n \n 1239.0\n 0.9083\n A\n \n \n 1245.0\n 2.035\n A\n \n \n 1253.0\n 1.73\n A\n \n \n 1265.0\n 2.017\n A\n \n \n 1277.0\n 1.13\n A\n \n \n 1280.0\n 4.31\n A\n \n \n 1299.0\n 5.681\n A\n \n \n 1304.0\n 0.8654\n A\n \n \n 1320.0\n 6.859\n A\n \n \n 1327.0\n 0.8456\n A\n \n \n 1332.0\n 2.413\n A\n \n \n 1338.0\n 0.7173\n A\n \n \n 1344.0\n 5.547\n A\n \n \n 1355.0\n 0.8022\n A\n \n \n 1372.0\n 2.513\n A\n \n \n 1385.0\n 8.603\n A\n \n \n 1388.0\n 3.896\n A\n \n \n 1399.0\n 1.824\n A\n \n \n 1410.0\n 4.991\n A\n \n \n 1416.0\n 8.621\n A\n \n \n 1421.0\n 4.562\n A\n \n \n 1439.0\n 3.058\n A\n \n \n 1446.0\n 1.238\n A\n \n \n 1455.0\n 2.306\n A\n \n \n 1458.0\n 0.283\n A\n \n \n 1479.0\n 19.41\n A\n \n \n 1496.0\n 3.376\n A\n \n \n 1500.0\n 14.55\n A\n \n \n 1525.0\n 1.545\n A\n \n \n 1530.0\n 2.473\n A\n \n \n 1546.0\n 0.1418\n A\n \n \n 1552.0\n 2.524\n A\n \n \n 1557.0\n 2.029\n A\n \n \n 1577.0\n 0.6499\n A\n \n \n 1583.0\n 1.552\n A\n \n \n 1588.0\n 1.482\n A\n \n \n 1593.0\n 0.6955\n A\n \n \n 1601.0\n 0.8511\n A\n \n \n 1610.0\n 7.469\n A\n \n \n 3046.0\n 4.057\n A\n \n \n 3049.0\n 3.14\n A\n \n \n 3049.0\n 1.573\n A\n \n \n 3051.0\n 7.099\n A\n \n \n 3053.0\n 3.329\n A\n \n \n 3054.0\n 6.485\n A\n \n \n 3056.0\n 32.22\n A\n \n \n 3058.0\n 1.489\n A\n \n \n 3061.0\n 16.18\n A\n \n \n 3068.0\n 35.02\n A\n \n \n 3073.0\n 21.73\n A\n \n \n 3077.0\n 56.27\n A\n \n \n 3083.0\n 73.32\n A\n \n \n 3088.0\n 44.1\n A\n \n \n 3092.0\n 2.002\n A\n \n \n 3093.0\n 1.751\n A\n \n \n 3094.0\n 2.185\n A\n \n \n 3113.0\n 44.93\n A\n \n \n 3115.0\n 8.781\n A\n \n \n 3122.0\n 14.39\n A\n \n \n \n \n\n"},{"idBenzenoid":43,"inchi":"1S/C33H50/c1-2-9-22-21(8-1)23-10-4-7-20-17-28-27-14-12-19-6-3-5-18-11-13-25(31(27)29(18)19)26-16-15-24(22)33(30(20)23)32(26)28/h18-33H,1-17H2","smiles":"C1CC2CCC3C4CCC5C6CCCCC6C6CCCC7CC(C8CCC(C1)C2C38)C4C5C76","selfies":"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][Branch2][Ring1][Branch1][C][C][C][C][Branch1][Branch1][C][Ring2][Ring1][N][C][Ring2][Ring1][O][C][Ring2][Ring1][=Branch2][Ring1][#Branch1][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][Ring1][=N][Ring1][P]","label":"2-10-11-18-19-20-21-27-28","nbHexagons":9,"nbCarbons":33,"nbHydrogens":17,"irregularity":0.5882,"graphFile":"p DIMACS 33 41 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -4_8 -3_9\ne -2_8 -3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \n","geometry":"C 2.541189 0.151542 0.000000 \nC 2.541659 1.531422 0.000000 \nC 1.339679 -0.597038 0.000000 \nC 1.342989 2.276982 0.000000 \nC 2.551229 -2.802478 0.000000 \nC 1.342989 -2.048308 0.000000 \nC 2.555459 -4.177378 0.000000 \nC 0.098959 -2.757618 0.000000 \nC 0.106479 0.120522 0.000000 \nC 1.335959 -4.919118 0.000000 \nC 0.101099 -4.194098 0.000000 \nC 1.314499 -6.331918 0.000000 \nC -1.131231 -4.922398 0.000000 \nC -1.145661 -2.050898 0.000000 \nC 0.104969 -7.028368 0.000000 \nC -1.106461 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5.266\n A'\n \n \n 1062.0\n 1.419\n A'\n \n \n 1068.0\n 0.5015\n A'\n \n \n 1076.0\n 0.5961\n A'\n \n \n 1082.0\n 2.733\n A'\n \n \n 1103.0\n 0.4761\n A'\n \n \n 1130.0\n 0.4811\n A'\n \n \n 1135.0\n 0.3165\n A'\n \n \n 1157.0\n 1.558\n A'\n \n \n 1165.0\n 0.029\n A'\n \n \n 1175.0\n 1.273\n A'\n \n \n 1176.0\n 1.65\n A'\n \n \n 1181.0\n 5.697\n A'\n \n \n 1192.0\n 2.038\n A'\n \n \n 1205.0\n 0.8184\n A'\n \n \n 1206.0\n 2.925\n A'\n \n \n 1225.0\n 2.151\n A'\n \n \n 1240.0\n 0.1565\n A'\n \n \n 1249.0\n 2.337\n A'\n \n \n 1260.0\n 5.021\n A'\n \n \n 1263.0\n 1.499\n A'\n \n \n 1281.0\n 1.606\n A'\n \n \n 1299.0\n 2.667\n A'\n \n \n 1312.0\n 8.663\n A'\n \n \n 1317.0\n 3.162\n A'\n \n \n 1322.0\n 0.8167\n A'\n \n \n 1330.0\n 1.668\n A'\n \n \n 1343.0\n 5.249\n A'\n \n \n 1348.0\n 0.2304\n A'\n \n \n 1363.0\n 5.805\n A'\n \n \n 1372.0\n 3.167\n A'\n \n \n 1380.0\n 0.254\n A'\n \n \n 1402.0\n 3.359\n A'\n \n \n 1413.0\n 6.98\n A'\n \n \n 1421.0\n 4.067\n A'\n \n \n 1425.0\n 2.908\n A'\n \n \n 1443.0\n 20.87\n A'\n \n \n 1459.0\n 3.449\n A'\n \n \n 1465.0\n 0.0458\n A'\n \n \n 1471.0\n 0.4617\n A'\n \n \n 1479.0\n 4.012\n A'\n \n \n 1486.0\n 5.64\n A'\n \n \n 1520.0\n 6.564\n A'\n \n \n 1524.0\n 1.641\n A'\n \n \n 1538.0\n 4.785\n A'\n \n \n 1547.0\n 4.097\n A'\n \n \n 1550.0\n 7.474\n A'\n \n \n 1556.0\n 5.021\n A'\n \n \n 1558.0\n 5.304\n A'\n \n \n 1566.0\n 11.14\n A'\n \n \n 1577.0\n 1.222\n A'\n \n \n 1588.0\n 0.8455\n A'\n \n \n 3051.0\n 1.825\n A'\n \n \n 3054.0\n 4.754\n A'\n \n \n 3055.0\n 5.616\n A'\n \n \n 3057.0\n 6.693\n A'\n \n \n 3058.0\n 2.15\n A'\n \n \n 3061.0\n 29.43\n A'\n \n \n 3071.0\n 43.85\n A'\n \n \n 3073.0\n 38.75\n A'\n \n \n 3079.0\n 73.07\n A'\n \n \n 3081.0\n 1.24\n A'\n \n \n 3081.0\n 0.703\n A'\n \n \n 3089.0\n 1.532\n A'\n \n \n 3093.0\n 10.58\n A'\n \n \n 3102.0\n 28.16\n A'\n \n \n 3103.0\n 3.5\n A'\n \n \n 3106.0\n 56.87\n A'\n \n \n 3112.0\n 49.07\n A'\n \n \n \n \n\n"},{"idBenzenoid":44,"inchi":"1S/C37H58/c1-2-8-24-19-34-25(18-23(24)7-1)13-15-29-28(34)16-17-31-33-11-5-10-32-30-14-12-22-6-3-4-9-27(22)35(30)20-26(37(32)33)21-36(29)31/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CCC4C3CCC3C4CC4CC5C6CCCCC6CCC5C5CCCC3C45)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][N][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][C][Ring1][=Branch1][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"3-11-12-13-14-18-19-20-24","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -8_7\ne -4_8 -5_9\ne -5_9 -5_10\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -8_12\ne -5_10 -6_11\ne -6_11 -6_12\ne -8_12 -7_13\ne -6_12 -7_13\ne -6_12 -5_13\ne -7_13 -7_14\ne -5_13 -5_14\ne -7_14 -6_15\ne -5_14 -6_15\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -7_10 -6_11 -6_12 -7_13 -8_12 -8_11 \nh -6_12 -5_13 -5_14 -6_15 -7_14 -7_13 \n","geometry":"C 2.347691 7.568968 -0.000000 \nC 2.596641 6.160788 -0.000000 \nC 3.387421 8.470528 -0.000000 \nC 1.550531 5.216088 -0.000000 \nC 3.964001 5.700188 -0.000000 \nC 1.785951 3.837108 -0.000000 \nC 4.738581 8.013968 -0.000000 \nC 5.017901 6.666628 -0.000000 \nC 4.202811 4.314628 -0.000000 \nC -0.656769 3.224958 -0.000000 \nC -1.672779 2.293598 -0.000000 \nC 0.711641 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5.228491 3.954258 -0.000000 \nH -0.923079 4.274338 -0.000000 \nH -2.693849 2.653578 -0.000000 \nH 4.454091 1.642208 -0.000000 \nH -4.137339 1.333548 -0.000000 \nH -5.899549 -0.362962 0.000000 \nH 2.662071 0.008218 -0.000000 \nH 1.240301 -1.279422 0.000000 \nH -5.363989 -2.748032 0.000000 \nH 0.562561 -3.534572 0.000000 \nH -4.895939 -4.635592 0.000000 \nH -4.305209 -6.994712 0.000000 \nH 1.041521 -5.443592 0.000000 \nH -2.635879 -8.780002 0.000000 \nH 1.559841 -7.828282 0.000000 \nH -0.267429 -9.526732 0.000000 \n","weight":465.56412,"diameter":7,"frequencies":"15.0 25.0 40.0 53.0 62.0 73.0 91.0 116.0 125.0 147.0 174.0 185.0 186.0 221.0 226.0 243.0 259.0 285.0 308.0 318.0 327.0 347.0 357.0 398.0 408.0 417.0 439.0 463.0 468.0 479.0 487.0 499.0 504.0 506.0 514.0 531.0 542.0 542.0 552.0 564.0 566.0 583.0 583.0 597.0 599.0 629.0 629.0 657.0 676.0 694.0 701.0 713.0 738.0 743.0 744.0 753.0 758.0 758.0 764.0 779.0 783.0 787.0 795.0 800.0 811.0 816.0 823.0 829.0 845.0 856.0 861.0 864.0 875.0 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12.13 23.97 5.03 37.25 0.3032 6.699 0.0222 34.88 0.2505 4.244 0.909 85.23 0.083 1.047 2.381 18.45 2.905 0.9892 0.9457 37.91 1.154 5.057 8.106 56.91 2.803 6.986 3.02 0.0777 1.757 0.1404 2.118 3.713 2.781 0.1501 0.0893 0.0121 2.216 1.565 3.217 0.7172 0.948 0.7373 0.0131 4.202 3.468 1.063 3.186 6.863 0.0274 2.959 1.343 0.4397 0.0761 1.063 6.437 3.364 9.324 1.815 9.532 0.2091 0.3255 4.907 1.097 0.7653 3.213 0.9334 0.2824 1.905 0.2829 5.432 10.16 0.7189 5.844 3.585 2.601 1.766 1.247 1.957 3.514 1.135 5.28 11.36 14.08 3.422 0.7408 1.168 3.013 3.664 0.1335 1.734 14.5 6.059 2.124 1.265 4.003 2.534 5.73 5.997 1.911 1.009 16.02 6.803 18.2 25.19 30.7 7.035 29.48 12.9 17.27 73.03 5.076 1.213 1.677 21.78 34.96 26.75 44.02","zeroPointEnergy":0.462307,"finalEnergy":-1422.350851,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-8-24-19-34-25(18-23(24)7-1)13-15-29-28(34)16-17-31-33-11-5-10-32-30-14-12-22-6-3-4-9-27(22)35(30)20-26(37(32)33)21-36(29)31/h22-37H,1-21H2\n \n 465.56412\n -1422.350851\n 0.462307\n C37H21\n 0\n Cs\n B3LYP\n 4\n 6\n 3\n 8\n 0\n \n \n 1\n 2.347691\n 7.568968\n -0.000000\n 6\n \n \n 2\n 2.596641\n 6.160788\n -0.000000\n 6\n \n \n 3\n 3.387421\n 8.470528\n -0.000000\n 6\n \n \n 4\n 1.550531\n 5.216088\n -0.000000\n 6\n \n \n 5\n 3.964001\n 5.700188\n -0.000000\n 6\n \n \n 6\n 1.785951\n 3.837108\n -0.000000\n 6\n \n \n 7\n 4.738581\n 8.013968\n -0.000000\n 6\n \n \n 8\n 5.017901\n 6.666628\n -0.000000\n 6\n \n \n 9\n 4.202811\n 4.314628\n -0.000000\n 6\n \n \n 10\n -0.656769\n 3.224958\n -0.000000\n 6\n \n \n 11\n -1.672779\n 2.293598\n -0.000000\n 6\n \n \n 12\n 0.711641\n 2.841528\n -0.000000\n 6\n \n \n 13\n -1.413329\n 0.902108\n -0.000000\n 6\n \n \n 14\n 3.158311\n 3.384608\n -0.000000\n 6\n \n \n 15\n 1.022541\n 1.455728\n -0.000000\n 6\n \n \n 16\n 3.419541\n 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A'\n \n \n 1532.0\n 3.664\n A'\n \n \n 1536.0\n 0.1335\n A'\n \n \n 1552.0\n 1.734\n A'\n \n \n 1555.0\n 14.5\n A'\n \n \n 1569.0\n 6.059\n A'\n \n \n 1571.0\n 2.124\n A'\n \n \n 1591.0\n 1.265\n A'\n \n \n 1594.0\n 4.003\n A'\n \n \n 1607.0\n 2.534\n A'\n \n \n 3046.0\n 5.73\n A'\n \n \n 3049.0\n 5.997\n A'\n \n \n 3050.0\n 1.911\n A'\n \n \n 3052.0\n 1.009\n A'\n \n \n 3054.0\n 16.02\n A'\n \n \n 3055.0\n 6.803\n A'\n \n \n 3060.0\n 18.2\n A'\n \n \n 3061.0\n 25.19\n A'\n \n \n 3068.0\n 30.7\n A'\n \n \n 3071.0\n 7.035\n A'\n \n \n 3074.0\n 29.48\n A'\n \n \n 3081.0\n 12.9\n A'\n \n \n 3081.0\n 17.27\n A'\n \n \n 3083.0\n 73.03\n A'\n \n \n 3084.0\n 5.076\n A'\n \n \n 3089.0\n 1.213\n A'\n \n \n 3096.0\n 1.677\n A'\n \n \n 3096.0\n 21.78\n A'\n \n \n 3106.0\n 34.96\n A'\n \n \n 3107.0\n 26.75\n A'\n \n \n 3109.0\n 44.02\n A'\n \n \n \n \n\n"},{"idBenzenoid":45,"inchi":"1S/C38H22/c1-2-8-26-23(7-1)13-14-24-22-37-25(21-36(24)26)15-16-30-31-17-19-34-29-11-4-3-9-27(29)28-10-5-6-12-33(28)38(34)35(31)20-18-32(30)37/h1-22H","smiles":"c1ccc2c(c1)ccc1cc3c(ccc4c3ccc3c4ccc4c5ccccc5c5ccccc5c34)cc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][=C][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"4-11-12-13-19-20-27-28-38","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -6_4 -7_5\ne -6_4 -5_5\ne -7_5 -7_6\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -7_6 -8_7\ne -7_6 -6_7\ne -8_7 -8_8\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -1_6 0_7\ne 1_6 0_7\ne -8_8 -9_9\ne -8_8 -7_9\ne -9_9 -10_8\ne -9_9 -9_10\ne -10_8 -11_9\ne -6_8 -7_9\ne -7_9 -7_10\ne -9_10 -10_11\ne -9_10 -8_11\ne -10_11 -11_10\ne -11_10 -11_9\ne -7_10 -8_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -10_8 -9_9 -9_10 -10_11 -11_10 -11_9 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \n","geometry":"C 4.040889 0.999697 -0.260234 \nC 2.773764 1.507146 -0.398873 \nC 4.281711 -0.395371 -0.100958 \nC 1.627459 0.674432 -0.258695 \nC 6.720386 -0.039820 0.405867 \nC 5.628438 -0.909004 0.162199 \nC 7.970599 -0.524151 0.761770 \nC 5.841334 -2.313707 0.269150 \nC 3.179996 -1.279071 -0.155787 \nC 8.169638 -1.908322 0.900497 \nC 7.119113 -2.781269 0.658152 \nC 4.754251 -3.227952 -0.085619 \nC 0.029368 2.600732 -0.556387 \nC -1.233036 3.119639 -0.549411 \nC 0.281965 1.215691 -0.256848 \nC -2.374033 2.307529 -0.243278 \nC 1.841391 -0.727386 -0.066096 \nC -0.819153 0.376033 0.054505 \nC 3.445778 -2.711223 -0.336309 \nC 0.711747 -1.511121 0.329429 \nC 4.987490 -4.611906 -0.267516 \nC 2.476636 -3.594411 -0.880805 \nC 3.995646 -5.466444 -0.726369 \nC -3.671087 2.848899 -0.242106 \nC -2.174050 0.916325 0.055933 \nC -4.805486 2.080104 0.040132 \nC -0.551701 -0.980587 0.398062 \nC -3.313535 0.143761 0.329095 \nC 2.736567 -4.945133 -1.064756 \nC -6.164975 2.624385 0.048797 \nC -4.608055 0.683617 0.330298 \nC -6.450226 3.984209 -0.220409 \nC -7.259887 1.753080 0.341321 \nC -7.752130 4.467491 -0.204333 \nC -5.749168 -0.148265 0.617673 \nC -8.578509 2.267278 0.352074 \nC -7.011300 0.360806 0.622644 \nC -8.827612 3.604538 0.083685 \nH 4.876757 1.685877 -0.304961 \nH 2.658943 2.571682 -0.556004 \nH 6.582937 1.032121 0.343088 \nH 8.786054 0.166951 0.949021 \nH 9.138557 -2.294515 1.199924 \nH 7.288297 -3.843647 0.783590 \nH 0.855595 3.251706 -0.811264 \nH -1.394187 4.167492 -0.785941 \nH 0.863712 -2.533469 0.647380 \nH 5.975086 -5.017300 -0.086161 \nH 1.525295 -3.199652 -1.209713 \nH 4.207920 -6.521861 -0.862994 \nH -3.769678 3.903698 -0.474320 \nH -1.357734 -1.615285 0.745364 \nH -3.217440 -0.914639 0.543513 \nH 1.974374 -5.588253 -1.492786 \nH -5.642996 4.671898 -0.444196 \nH -7.940308 5.515503 -0.414617 \nH -5.575856 -1.198884 0.832111 \nH -9.398888 1.591210 0.576135 \nH -7.863143 -0.276685 0.841020 \nH -9.843524 3.985806 0.095314 \n","weight":478.5828,"diameter":7,"frequencies":"17.0 24.0 46.0 53.0 57.0 81.0 84.0 111.0 127.0 134.0 152.0 159.0 177.0 208.0 222.0 246.0 266.0 279.0 285.0 295.0 329.0 358.0 368.0 387.0 396.0 407.0 426.0 433.0 443.0 447.0 455.0 468.0 485.0 498.0 508.0 512.0 524.0 538.0 543.0 559.0 563.0 569.0 583.0 596.0 606.0 612.0 626.0 643.0 657.0 665.0 693.0 697.0 714.0 721.0 728.0 733.0 744.0 754.0 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version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-2-8-26-23(7-1)13-14-24-22-37-25(21-36(24)26)15-16-30-31-17-19-34-29-11-4-3-9-27(29)28-10-5-6-12-33(28)38(34)35(31)20-18-32(30)37/h1-22H\n \n 478.5828\n -1461.061648\n 0.481618\n C38H22\n 0\n C1\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n 4.040889\n 0.999697\n -0.260234\n 6\n \n \n 2\n 2.773764\n 1.507146\n -0.398873\n 6\n \n \n 3\n 4.281711\n -0.395371\n -0.100958\n 6\n \n \n 4\n 1.627459\n 0.674432\n -0.258695\n 6\n \n \n 5\n 6.720386\n -0.039820\n 0.405867\n 6\n \n \n 6\n 5.628438\n -0.909004\n 0.162199\n 6\n \n \n 7\n 7.970599\n -0.524151\n 0.761770\n 6\n \n \n 8\n 5.841334\n -2.313707\n 0.269150\n 6\n \n \n 9\n 3.179996\n -1.279071\n -0.155787\n 6\n \n \n 10\n 8.169638\n -1.908322\n 0.900497\n 6\n \n \n 11\n 7.119113\n -2.781269\n 0.658152\n 6\n \n \n 12\n 4.754251\n -3.227952\n -0.085619\n 6\n \n \n 13\n 0.029368\n 2.600732\n -0.556387\n 6\n \n \n 14\n -1.233036\n 3.119639\n -0.549411\n 6\n \n \n 15\n 0.281965\n 1.215691\n -0.256848\n 6\n \n \n 16\n -2.374033\n 2.307529\n -0.243278\n 6\n \n \n 17\n 1.841391\n -0.727386\n -0.066096\n 6\n \n \n 18\n -0.819153\n 0.376033\n 0.054505\n 6\n \n \n 19\n 3.445778\n -2.711223\n -0.336309\n 6\n \n \n 20\n 0.711747\n -1.511121\n 0.329429\n 6\n \n \n 21\n 4.987490\n -4.611906\n -0.267516\n 6\n \n \n 22\n 2.476636\n -3.594411\n -0.880805\n 6\n \n \n 23\n 3.995646\n -5.466444\n -0.726369\n 6\n \n \n 24\n -3.671087\n 2.848899\n -0.242106\n 6\n \n \n 25\n -2.174050\n 0.916325\n 0.055933\n 6\n \n \n 26\n -4.805486\n 2.080104\n 0.040132\n 6\n \n \n 27\n -0.551701\n -0.980587\n 0.398062\n 6\n \n \n 28\n -3.313535\n 0.143761\n 0.329095\n 6\n \n \n 29\n 2.736567\n -4.945133\n -1.064756\n 6\n \n \n 30\n -6.164975\n 2.624385\n 0.048797\n 6\n \n \n 31\n -4.608055\n 0.683617\n 0.330298\n 6\n \n \n 32\n -6.450226\n 3.984209\n -0.220409\n 6\n \n \n 33\n -7.259887\n 1.753080\n 0.341321\n 6\n \n \n 34\n -7.752130\n 4.467491\n -0.204333\n 6\n \n \n 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\n \n 433.0\n 9.793\n A\n \n \n 443.0\n 0.4548\n A\n \n \n 447.0\n 5.222\n A\n \n \n 455.0\n 0.2025\n A\n \n \n 468.0\n 0.1251\n A\n \n \n 485.0\n 1.378\n A\n \n \n 498.0\n 1.841\n A\n \n \n 508.0\n 4.184\n A\n \n \n 512.0\n 0.163\n A\n \n \n 524.0\n 0.1708\n A\n \n \n 538.0\n 4.699\n A\n \n \n 543.0\n 2.369\n A\n \n \n 559.0\n 2.46\n A\n \n \n 563.0\n 0.4657\n A\n \n \n 569.0\n 13.61\n A\n \n \n 583.0\n 3.869\n A\n \n \n 596.0\n 2.108\n A\n \n \n 606.0\n 0.8586\n A\n \n \n 612.0\n 4.937\n A\n \n \n 626.0\n 4.066\n A\n \n \n 643.0\n 2.673\n A\n \n \n 657.0\n 4.334\n A\n \n \n 665.0\n 5.335\n A\n \n \n 693.0\n 5.959\n A\n \n \n 697.0\n 9.274\n A\n \n \n 714.0\n 2.978\n A\n \n \n 721.0\n 14.77\n A\n \n \n 728.0\n 2.317\n A\n \n \n 733.0\n 8.715\n A\n \n \n 744.0\n 13.52\n A\n \n \n 754.0\n 89.93\n A\n \n \n 757.0\n 18.36\n A\n \n \n 759.0\n 33.43\n A\n \n \n 762.0\n 6.257\n A\n \n \n 775.0\n 0.1062\n A\n \n \n 778.0\n 8.587\n A\n \n \n 791.0\n 7.913\n A\n \n \n 803.0\n 32.23\n A\n \n \n 809.0\n 9.605\n A\n \n \n 812.0\n 9.051\n A\n \n \n 820.0\n 2.653\n A\n \n \n 834.0\n 24.75\n A\n \n \n 840.0\n 8.011\n A\n \n \n 862.0\n 0.7801\n A\n \n \n 868.0\n 0.377\n A\n \n \n 871.0\n 1.051\n A\n \n \n 874.0\n 4.602\n A\n \n \n 880.0\n 55.24\n A\n \n \n 882.0\n 11.88\n A\n \n \n 892.0\n 2.646\n A\n \n \n 903.0\n 3.31\n A\n \n \n 930.0\n 1.097\n A\n \n \n 938.0\n 5.143\n A\n \n \n 940.0\n 1.134\n A\n \n \n 948.0\n 2.845\n A\n \n \n 957.0\n 1.28\n A\n \n \n 961.0\n 0.9087\n A\n \n \n 969.0\n 0.0934\n A\n \n \n 971.0\n 2.282\n A\n \n \n 978.0\n 0.0295\n A\n \n \n 982.0\n 0.0182\n A\n \n \n 996.0\n 1.18\n A\n \n \n 1002.0\n 0.1545\n A\n \n \n 1015.0\n 1.084\n A\n \n \n 1036.0\n 2.741\n A\n \n \n 1045.0\n 4.364\n A\n \n \n 1053.0\n 4.364\n A\n \n \n 1066.0\n 2.057\n A\n \n \n 1073.0\n 0.068\n A\n \n \n 1097.0\n 0.1226\n A\n \n \n 1098.0\n 1.269\n A\n \n \n 1139.0\n 0.4211\n A\n \n \n 1146.0\n 0.6043\n A\n \n \n 1152.0\n 1.628\n A\n \n \n 1166.0\n 0.1879\n A\n \n \n 1171.0\n 1.306\n A\n \n \n 1172.0\n 2.432\n A\n \n \n 1177.0\n 1.935\n A\n \n \n 1185.0\n 0.4662\n A\n \n \n 1199.0\n 0.6425\n A\n \n \n 1210.0\n 4.802\n A\n \n \n 1213.0\n 5.324\n A\n \n \n 1220.0\n 1.915\n A\n \n \n 1225.0\n 2.456\n A\n \n \n 1234.0\n 9.859\n A\n \n \n 1243.0\n 0.7192\n A\n \n \n 1251.0\n 5.063\n A\n \n \n 1265.0\n 1.172\n A\n \n \n 1281.0\n 0.2683\n A\n \n \n 1286.0\n 2.445\n A\n \n \n 1287.0\n 1.385\n A\n \n \n 1293.0\n 0.447\n A\n \n \n 1306.0\n 1.388\n A\n \n \n 1318.0\n 4.372\n A\n \n \n 1324.0\n 0.3491\n A\n \n \n 1332.0\n 1.577\n A\n \n \n 1333.0\n 0.5531\n A\n \n \n 1347.0\n 4.586\n A\n \n \n 1353.0\n 0.3637\n A\n \n \n 1364.0\n 3.992\n A\n \n \n 1376.0\n 1.222\n A\n \n \n 1403.0\n 4.1\n A\n \n \n 1414.0\n 3.773\n A\n \n \n 1420.0\n 9.31\n A\n \n \n 1423.0\n 28.43\n A\n \n \n 1433.0\n 9.098\n A\n \n \n 1437.0\n 12.5\n A\n \n \n 1450.0\n 8.597\n A\n \n \n 1459.0\n 1.428\n A\n \n \n 1472.0\n 19.84\n A\n \n \n 1477.0\n 2.657\n A\n \n \n 1486.0\n 18.4\n A\n \n \n 1504.0\n 0.8261\n A\n \n \n 1524.0\n 4.732\n A\n \n \n 1533.0\n 3.128\n A\n \n \n 1539.0\n 1.199\n A\n \n \n 1553.0\n 0.1594\n A\n \n \n 1558.0\n 2.029\n A\n \n \n 1577.0\n 0.2108\n A\n \n \n 1581.0\n 0.5217\n A\n \n \n 1586.0\n 1.243\n A\n \n \n 1589.0\n 0.9291\n A\n \n \n 1591.0\n 0.4828\n A\n \n \n 1598.0\n 1.664\n A\n \n \n 1601.0\n 1.174\n A\n \n \n 3047.0\n 0.4153\n A\n \n \n 3050.0\n 4.599\n A\n \n \n 3052.0\n 7.452\n A\n \n \n 3057.0\n 0.6575\n A\n \n \n 3058.0\n 2.303\n A\n \n \n 3060.0\n 12.43\n A\n \n \n 3068.0\n 23.07\n A\n \n \n 3068.0\n 15.51\n A\n \n \n 3071.0\n 28.16\n A\n \n \n 3071.0\n 29.7\n A\n \n \n 3074.0\n 23.27\n A\n \n \n 3079.0\n 42.75\n A\n \n \n 3080.0\n 0.6807\n A\n \n \n 3087.0\n 4.408\n A\n \n \n 3088.0\n 10.17\n A\n \n \n 3091.0\n 34.68\n A\n \n \n 3092.0\n 14.11\n A\n \n \n 3101.0\n 48.32\n A\n \n \n 3103.0\n 22.35\n A\n \n \n 3105.0\n 3.191\n A\n \n \n 3112.0\n 50.51\n A\n \n \n 3115.0\n 8.322\n A\n \n \n \n \n\n"},{"idBenzenoid":46,"inchi":"1S/C28H16/c1-2-9-18-17(8-1)16-25-20-11-4-3-10-19(20)23-14-7-15-24-21-12-5-6-13-22(21)26(18)28(25)27(23)24/h1-16H","smiles":"c1ccc2c(c1)cc1c3ccccc3c3cccc4c5ccccc5c2c1c34","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=C][Ring1][=C][Ring1][#Branch2]","label":"2-7-8-9-16-17-23","nbHexagons":7,"nbCarbons":28,"nbHydrogens":16,"irregularity":0.9375,"graphFile":"p DIMACS 28 34 7\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne -2_8 -1_9\ne 0_8 -1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \n","geometry":"C 1.472315 4.013738 -0.243931 \nC 0.935865 2.702065 -0.088301 \nC 2.801096 4.207003 -0.552929 \nC -0.451894 2.513453 0.101549 \nC 1.802485 1.560002 -0.178185 \nC -1.030539 1.255084 0.110796 \nC 3.639128 3.082176 -0.753046 \nC 3.154415 1.800568 -0.572355 \nC 1.236340 0.246969 0.029279 \nC -2.487892 1.076559 0.212756 \nC -0.173670 0.096543 0.029937 \nC -3.347247 2.160814 0.504018 \nC -3.056724 -0.210672 0.019720 \nC -4.723383 1.996862 0.592751 \nC 2.058561 -0.946427 0.249859 \nC -0.765451 -1.217728 -0.133414 \nC 3.374845 -0.871632 0.775793 \nC 4.147454 -2.007064 0.975706 \nC 1.496128 -2.239491 0.036734 \nC 3.621452 -3.273321 0.670941 \nC -4.459284 -0.356134 0.124323 \nC -2.182790 -1.361636 -0.252656 \nC -5.285505 0.725571 0.399639 \nC 0.073918 -2.363132 -0.280134 \nC -2.707761 -2.609699 -0.622452 \nC 2.309872 -3.380713 0.231799 \nC -0.501531 -3.591135 -0.657399 \nC -1.874471 -3.706980 -0.842898 \nH 0.800028 4.860898 -0.140972 \nH 3.197746 5.209123 -0.679188 \nH -1.066029 3.403415 0.167587 \nH 4.666629 3.227073 -1.071331 \nH 3.803441 0.963267 -0.788783 \nH -2.932309 3.144720 0.684228 \nH -5.356934 2.847227 0.823208 \nH 3.771122 0.088022 1.077915 \nH 5.146058 -1.914672 1.390473 \nH 4.219279 -4.166460 0.820992 \nH -4.909489 -1.334550 0.011978 \nH -6.358272 0.582526 0.478989 \nH -3.773627 -2.730827 -0.767755 \nH 1.892167 -4.368672 0.081975 \nH 0.126147 -4.457537 -0.824506 \nH -2.301686 -4.655197 -1.152709 \n","weight":352.42776,"diameter":3,"frequencies":"35.0 61.0 77.0 92.0 118.0 127.0 159.0 193.0 216.0 231.0 282.0 293.0 301.0 316.0 326.0 357.0 368.0 386.0 426.0 441.0 459.0 476.0 492.0 510.0 523.0 539.0 547.0 564.0 584.0 606.0 613.0 626.0 628.0 655.0 661.0 673.0 686.0 723.0 727.0 747.0 753.0 755.0 759.0 766.0 785.0 788.0 814.0 836.0 852.0 855.0 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1.723 0.1938 0.3996 1.254 1.146 0.0432 1.285 6.697 0.9318 7.213 0.0916 0.513 1.008 2.552 1.027 1.251 3.778 4.102 1.925 12.77 8.473 4.558 2.314 19.77 15.27 3.693 3.06 10.4 7.341 0.5947 0.4227 1.928 5.569 2.183 0.8228 0.5789 1.821 2.236 0.4693 0.8521 21.22 10.52 42.85 24.51 10.61 38.24 3.834 4.797 17.33 49.04 7.171 42.79 15.65","zeroPointEnergy":0.352493,"finalEnergy":-1076.448182,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C28H16/c1-2-9-18-17(8-1)16-25-20-11-4-3-10-19(20)23-14-7-15-24-21-12-5-6-13-22(21)26(18)28(25)27(23)24/h1-16H\n \n 352.42776\n -1076.448182\n 0.352493\n C28H16\n 0\n C1\n B3LYP\n 1\n 0\n 3\n 12\n 0\n \n \n 1\n 1.472315\n 4.013738\n -0.243931\n 6\n \n \n 2\n 0.935865\n 2.702065\n -0.088301\n 6\n \n \n 3\n 2.801096\n 4.207003\n -0.552929\n 6\n \n \n 4\n -0.451894\n 2.513453\n 0.101549\n 6\n \n \n 5\n 1.802485\n 1.560002\n -0.178185\n 6\n \n \n 6\n -1.030539\n 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2.245\n A'\n \n \n 1201.0\n 4.023\n A'\n \n \n 1223.0\n 1.456\n A'\n \n \n 1237.0\n 4.789\n A'\n \n \n 1239.0\n 2.592\n A'\n \n \n 1257.0\n 0.27\n A'\n \n \n 1261.0\n 4.199\n A'\n \n \n 1267.0\n 2.981\n A'\n \n \n 1275.0\n 6.077\n A'\n \n \n 1283.0\n 2.968\n A'\n \n \n 1288.0\n 0.5771\n A'\n \n \n 1301.0\n 2.101\n A'\n \n \n 1307.0\n 0.7479\n A'\n \n \n 1318.0\n 0.5742\n A'\n \n \n 1327.0\n 0.2591\n A'\n \n \n 1339.0\n 3.156\n A'\n \n \n 1351.0\n 3.768\n A'\n \n \n 1361.0\n 8.8\n A'\n \n \n 1369.0\n 0.2774\n A'\n \n \n 1371.0\n 2.577\n A'\n \n \n 1378.0\n 0.0863\n A'\n \n \n 1381.0\n 1.572\n A'\n \n \n 1407.0\n 2.065\n A'\n \n \n 1412.0\n 0.3459\n A'\n \n \n 1415.0\n 2.248\n A'\n \n \n 1422.0\n 9.712\n A'\n \n \n 1435.0\n 6.313\n A'\n \n \n 1447.0\n 0.3224\n A'\n \n \n 1455.0\n 6.228\n A'\n \n \n 1466.0\n 0.9265\n A'\n \n \n 1477.0\n 22.62\n A'\n \n \n 1485.0\n 35.41\n A'\n \n \n 1500.0\n 11.98\n A'\n \n \n 1522.0\n 0.6\n A'\n \n \n 1526.0\n 4.267\n A'\n \n \n 1535.0\n 4.275\n A'\n \n \n 1539.0\n 1.102\n A'\n \n \n 1542.0\n 2.778\n A'\n \n \n 1564.0\n 0.7423\n A'\n \n \n 1569.0\n 6.24\n A'\n \n \n 1587.0\n 1.192\n A'\n \n \n 1593.0\n 2.09\n A'\n \n \n 1601.0\n 1.478\n A'\n \n \n 1609.0\n 2.16\n A'\n \n \n 3045.0\n 4.116\n A'\n \n \n 3046.0\n 15.49\n A'\n \n \n 3047.0\n 2.359\n A'\n \n \n 3049.0\n 6.561\n A'\n \n \n 3049.0\n 6.495\n A'\n \n \n 3049.0\n 1.962\n A'\n \n \n 3052.0\n 8.24\n A'\n \n \n 3053.0\n 4.244\n A'\n \n \n 3053.0\n 6.534\n A'\n \n \n 3055.0\n 15.55\n A'\n \n \n 3066.0\n 4.645\n A'\n \n \n 3068.0\n 9.715\n A'\n \n \n 3068.0\n 40.59\n A'\n \n \n 3069.0\n 20.77\n A'\n \n \n 3070.0\n 48.18\n A'\n \n \n 3072.0\n 42.61\n A'\n \n \n 3083.0\n 13.18\n A'\n \n \n 3083.0\n 89.67\n A'\n \n \n 3083.0\n 57.06\n A'\n \n \n 3092.0\n 8.791\n A'\n \n \n 3112.0\n 17.44\n A'\n \n \n \n \n\n"},{"idBenzenoid":49,"inchi":"1S/C35H54/c1-2-13-25-24(12-1)33-26-14-4-8-20-7-3-11-23(30(20)26)19-29(33)35-28-16-6-10-22-18-17-21-9-5-15-27(34(25)35)31(21)32(22)28/h20-35H,1-19H2","smiles":"C1CC2CCCC3C2C(C1)CC1C3C2CCCCC2C2C3CCCC4CCC5CCCC(C5C43)C12","selfies":"[C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][#Branch2][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][Branch2][Ring1][S]","label":"2-9-11-12-18-19-20-28-30","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.8421,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne -4_8 -3_9\ne -2_8 -3_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C -1.783570 -3.672056 -1.368651 \nC -0.956516 -2.599817 -1.018768 \nC -3.157419 -3.607570 -1.156299 \nC -1.480194 -1.419255 -0.450154 \nC -3.738346 -2.433553 -0.641619 \nC -2.902181 -1.313675 -0.327479 \nC -5.155141 -2.331786 -0.414304 \nC -3.490939 -0.094918 0.136030 \nC -0.648987 -0.259008 -0.119596 \nC -5.705547 -1.199053 0.107541 \nC -4.897288 -0.047126 0.406759 \nC -5.455406 1.117918 0.964594 \nC -2.678121 1.068253 0.330364 \nC -4.639079 2.200614 1.274706 \nC 1.363890 -1.568406 0.549833 \nC 2.753602 -1.728097 0.741194 \nC 0.799714 -0.374765 0.054434 \nC 3.305401 -2.905098 1.308904 \nC 3.629315 -0.695099 0.268578 \nC 4.689992 -3.082663 1.378853 \nC -1.247952 1.002089 -0.001003 \nC 1.643564 0.765594 -0.125740 \nC -3.275448 2.179623 0.961779 \nC -0.412668 2.188219 -0.166150 \nC 5.046806 -0.918937 0.283670 \nC 3.083103 0.531001 -0.236738 \nC 5.552397 -2.117343 0.864122 \nC 5.902030 0.049379 -0.301378 \nC 1.022550 2.076228 -0.164822 \nC 3.980360 1.411285 -0.892427 \nC -0.977239 3.463757 -0.439075 \nC 1.771432 3.288211 -0.110654 \nC -0.204664 4.612304 -0.510466 \nC 5.360860 1.170653 -0.916589 \nC 1.177907 4.529271 -0.266325 \nH -1.343341 -4.559874 -1.811181 \nH 0.102344 -2.671555 -1.226696 \nH -3.794329 -4.452834 -1.399402 \nH -5.776271 -3.190200 -0.652630 \nH -6.772646 -1.140557 0.300904 \nH -6.520430 1.149792 1.174063 \nH -5.057190 3.073839 1.765205 \nH 0.710889 -2.377021 0.852867 \nH 2.634373 -3.676944 1.673600 \nH 5.094700 -3.988626 1.818712 \nH -2.667492 3.023449 1.255448 \nH 6.626975 -2.270648 0.891326 \nH 6.974814 -0.117753 -0.296246 \nH 3.597202 2.261634 -1.438398 \nH -2.038828 3.538006 -0.628390 \nH 2.830763 3.244661 0.094042 \nH -0.670312 5.567231 -0.731133 \nH 6.009723 1.872459 -1.431173 \nH 1.782837 5.428766 -0.214041 \n","weight":439.52676,"diameter":4,"frequencies":"32.0 41.0 63.0 67.0 98.0 111.0 147.0 165.0 182.0 185.0 197.0 226.0 227.0 250.0 261.0 285.0 310.0 318.0 349.0 365.0 386.0 395.0 417.0 436.0 443.0 470.0 473.0 486.0 491.0 498.0 504.0 510.0 525.0 530.0 551.0 554.0 562.0 572.0 596.0 600.0 612.0 621.0 640.0 645.0 670.0 687.0 704.0 713.0 718.0 726.0 736.0 746.0 757.0 767.0 769.0 774.0 778.0 790.0 809.0 814.0 820.0 826.0 837.0 851.0 855.0 870.0 886.0 904.0 904.0 914.0 923.0 938.0 958.0 961.0 966.0 972.0 982.0 988.0 993.0 995.0 1007.0 1032.0 1048.0 1054.0 1069.0 1081.0 1088.0 1098.0 1108.0 1136.0 1142.0 1153.0 1164.0 1171.0 1178.0 1186.0 1192.0 1202.0 1209.0 1215.0 1221.0 1229.0 1235.0 1255.0 1281.0 1289.0 1292.0 1297.0 1312.0 1316.0 1324.0 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1.556 4.364 2.021 4.759 14.02 0.3574 1.008 0.2663 1.379 2.495 0.3731 0.8337 8.686 3.558 21.77 0.6464 8.44 5.518 6.891 0.453 12.44 5.93 13.26 0.8905 2.094 9.472 4.69 5.839 1.313 8.458 1.512 0.4954 2.065 2.187 5.246 2.624 2.412 2.943 11.69 25.92 46.14 52.48 58.72 47.1 52.33 5.031 7.105 9.457 1.501 9.631 10.76","zeroPointEnergy":0.428824,"finalEnergy":-1344.926657,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-2-13-25-24(12-1)33-26-14-4-8-20-7-3-11-23(30(20)26)19-29(33)35-28-16-6-10-22-18-17-21-9-5-15-27(34(25)35)31(21)32(22)28/h20-35H,1-19H2\n \n 439.52676\n -1344.926657\n 0.428824\n C35H19\n 0\n C1\n B3LYP\n 1\n 2\n 12\n 4\n 0\n \n \n 1\n -1.783570\n -3.672056\n -1.368651\n 6\n \n \n 2\n -0.956516\n -2.599817\n -1.018768\n 6\n \n \n 3\n -3.157419\n -3.607570\n -1.156299\n 6\n \n \n 4\n -1.480194\n -1.419255\n -0.450154\n 6\n \n \n 5\n -3.738346\n -2.433553\n -0.641619\n 6\n \n \n 6\n -2.902181\n -1.313675\n -0.327479\n 6\n \n \n 7\n -5.155141\n -2.331786\n -0.414304\n 6\n \n \n 8\n -3.490939\n -0.094918\n 0.136030\n 6\n \n \n 9\n -0.648987\n -0.259008\n -0.119596\n 6\n \n \n 10\n -5.705547\n -1.199053\n 0.107541\n 6\n \n \n 11\n -4.897288\n -0.047126\n 0.406759\n 6\n \n \n 12\n -5.455406\n 1.117918\n 0.964594\n 6\n \n \n 13\n -2.678121\n 1.068253\n 0.330364\n 6\n \n \n 14\n -4.639079\n 2.200614\n 1.274706\n 6\n \n \n 15\n 1.363890\n -1.568406\n 0.549833\n 6\n \n \n 16\n 2.753602\n -1.728097\n 0.741194\n 6\n \n \n 17\n 0.799714\n -0.374765\n 0.054434\n 6\n \n \n 18\n 3.305401\n -2.905098\n 1.308904\n 6\n \n \n 19\n 3.629315\n -0.695099\n 0.268578\n 6\n \n \n 20\n 4.689992\n -3.082663\n 1.378853\n 6\n \n \n 21\n -1.247952\n 1.002089\n -0.001003\n 6\n \n \n 22\n 1.643564\n 0.765594\n -0.125740\n 6\n \n \n 23\n -3.275448\n 2.179623\n 0.961779\n 6\n \n \n 24\n -0.412668\n 2.188219\n -0.166150\n 6\n \n \n 25\n 5.046806\n -0.918937\n 0.283670\n 6\n \n \n 26\n 3.083103\n 0.531001\n -0.236738\n 6\n \n \n 27\n 5.552397\n -2.117343\n 0.864122\n 6\n \n \n 28\n 5.902030\n 0.049379\n -0.301378\n 6\n \n \n 29\n 1.022550\n 2.076228\n -0.164822\n 6\n \n \n 30\n 3.980360\n 1.411285\n -0.892427\n 6\n \n \n 31\n -0.977239\n 3.463757\n -0.439075\n 6\n \n \n 32\n 1.771432\n 3.288211\n -0.110654\n 6\n \n \n 33\n -0.204664\n 4.612304\n -0.510466\n 6\n \n \n 34\n 5.360860\n 1.170653\n -0.916589\n 6\n \n \n 35\n 1.177907\n 4.529271\n -0.266325\n 6\n \n \n 36\n -1.343341\n -4.559874\n -1.811181\n 1\n \n \n 37\n 0.102344\n -2.671555\n -1.226696\n 1\n \n \n 38\n -3.794329\n -4.452834\n -1.399402\n 1\n \n \n 39\n -5.776271\n -3.190200\n -0.652630\n 1\n \n \n 40\n -6.772646\n -1.140557\n 0.300904\n 1\n \n \n 41\n -6.520430\n 1.149792\n 1.174063\n 1\n \n \n 42\n -5.057190\n 3.073839\n 1.765205\n 1\n \n \n 43\n 0.710889\n -2.377021\n 0.852867\n 1\n \n \n 44\n 2.634373\n -3.676944\n 1.673600\n 1\n \n \n 45\n 5.094700\n -3.988626\n 1.818712\n 1\n \n \n 46\n -2.667492\n 3.023449\n 1.255448\n 1\n \n \n 47\n 6.626975\n -2.270648\n 0.891326\n 1\n \n \n 48\n 6.974814\n -0.117753\n -0.296246\n 1\n \n \n 49\n 3.597202\n 2.261634\n -1.438398\n 1\n \n \n 50\n -2.038828\n 3.538006\n -0.628390\n 1\n \n \n 51\n 2.830763\n 3.244661\n 0.094042\n 1\n \n \n 52\n -0.670312\n 5.567231\n -0.731133\n 1\n \n \n 53\n 6.009723\n 1.872459\n -1.431173\n 1\n \n \n 54\n 1.782837\n 5.428766\n -0.214041\n 1\n \n \n \n \n 32.0\n 0.0658\n A\n \n \n 41.0\n 0.0129\n A\n \n \n 63.0\n 0.1682\n A\n \n \n 67.0\n 0.4991\n A\n \n \n 98.0\n 0.5681\n A\n \n \n 111.0\n 0.5061\n A\n \n \n 147.0\n 0.5109\n A\n \n \n 165.0\n 0.2886\n A\n \n \n 182.0\n 0.1755\n A\n \n \n 185.0\n 0.5895\n A\n \n \n 197.0\n 0.2862\n A\n \n \n 226.0\n 2.026\n A\n \n \n 227.0\n 3.521\n A\n \n \n 250.0\n 1.028\n A\n \n \n 261.0\n 1.36\n A\n \n \n 285.0\n 0.3139\n A\n \n \n 310.0\n 0.5633\n A\n \n \n 318.0\n 0.4782\n A\n \n \n 349.0\n 4.806\n A\n \n \n 365.0\n 0.2561\n A\n \n \n 386.0\n 0.3352\n A\n \n \n 395.0\n 1.544\n A\n \n \n 417.0\n 1.444\n A\n \n \n 436.0\n 1.286\n A\n \n \n 443.0\n 0.5737\n A\n \n \n 470.0\n 2.736\n A\n \n \n 473.0\n 1.464\n A\n \n \n 486.0\n 1.137\n A\n \n \n 491.0\n 1.84\n A\n \n \n 498.0\n 3.712\n A\n \n \n 504.0\n 2.042\n A\n \n \n 510.0\n 1.354\n A\n \n \n 525.0\n 0.5153\n A\n \n \n 530.0\n 3.86\n A\n \n \n 551.0\n 2.905\n A\n \n \n 554.0\n 8.08\n A\n \n \n 562.0\n 1.428\n A\n \n \n 572.0\n 0.5141\n A\n \n \n 596.0\n 1.302\n A\n \n \n 600.0\n 1.336\n A\n \n \n 612.0\n 4.363\n A\n \n \n 621.0\n 3.719\n A\n \n \n 640.0\n 1.151\n A\n \n \n 645.0\n 1.289\n A\n \n \n 670.0\n 0.9084\n A\n \n \n 687.0\n 7.065\n A\n \n \n 704.0\n 20.41\n A\n \n \n 713.0\n 0.7561\n A\n \n \n 718.0\n 9.22\n A\n \n \n 726.0\n 13.97\n A\n \n \n 736.0\n 1.733\n A\n \n \n 746.0\n 24.99\n A\n \n \n 757.0\n 63.12\n A\n \n \n 767.0\n 5.288\n A\n \n \n 769.0\n 4.354\n A\n \n \n 774.0\n 6.878\n A\n \n \n 778.0\n 3.733\n A\n \n \n 790.0\n 1.299\n A\n \n \n 809.0\n 2.319\n A\n \n \n 814.0\n 16.83\n A\n \n \n 820.0\n 0.7227\n A\n \n \n 826.0\n 2.836\n A\n \n \n 837.0\n 100.6\n A\n \n \n 851.0\n 0.5968\n A\n \n \n 855.0\n 7.383\n A\n \n \n 870.0\n 0.656\n A\n \n \n 886.0\n 4.713\n A\n \n \n 904.0\n 0.4886\n A\n \n \n 904.0\n 0.6868\n A\n \n \n 914.0\n 1.508\n A\n \n \n 923.0\n 4.321\n A\n \n \n 938.0\n 1.386\n A\n \n \n 958.0\n 0.5394\n A\n \n \n 961.0\n 2.103\n A\n \n \n 966.0\n 0.4238\n A\n \n \n 972.0\n 1.015\n A\n \n \n 982.0\n 2.229\n A\n \n \n 988.0\n 0.0873\n A\n \n \n 993.0\n 0.4111\n A\n \n \n 995.0\n 0.0528\n A\n \n \n 1007.0\n 0.2052\n A\n \n \n 1032.0\n 0.7967\n A\n \n \n 1048.0\n 0.6703\n A\n \n \n 1054.0\n 5.072\n A\n \n \n 1069.0\n 2.305\n A\n \n \n 1081.0\n 0.7356\n A\n \n \n 1088.0\n 2.283\n A\n \n \n 1098.0\n 4.984\n A\n \n \n 1108.0\n 3.852\n A\n \n \n 1136.0\n 0.1061\n A\n \n \n 1142.0\n 2.601\n A\n \n \n 1153.0\n 0.0221\n A\n \n \n 1164.0\n 0.6864\n A\n \n \n 1171.0\n 2.939\n A\n \n \n 1178.0\n 0.1755\n A\n \n \n 1186.0\n 3.473\n A\n \n \n 1192.0\n 3.811\n A\n \n \n 1202.0\n 0.1709\n A\n \n \n 1209.0\n 0.4181\n A\n \n \n 1215.0\n 1.898\n A\n \n \n 1221.0\n 0.5702\n A\n \n \n 1229.0\n 0.1768\n A\n \n \n 1235.0\n 0.7464\n A\n \n \n 1255.0\n 1.283\n A\n \n \n 1281.0\n 1.504\n A\n \n \n 1289.0\n 1.556\n A\n \n \n 1292.0\n 4.364\n A\n \n \n 1297.0\n 2.021\n A\n \n \n 1312.0\n 4.759\n A\n \n \n 1316.0\n 14.02\n A\n \n \n 1324.0\n 0.3574\n A\n \n \n 1342.0\n 1.008\n A\n \n \n 1349.0\n 0.2663\n A\n \n \n 1358.0\n 1.379\n A\n \n \n 1372.0\n 2.495\n A\n \n \n 1390.0\n 0.3731\n A\n \n \n 1405.0\n 0.8337\n A\n \n \n 1414.0\n 8.686\n A\n \n \n 1415.0\n 3.558\n A\n \n \n 1420.0\n 21.77\n A\n \n \n 1425.0\n 0.6464\n A\n \n \n 1433.0\n 8.44\n A\n \n \n 1445.0\n 5.518\n A\n \n \n 1464.0\n 6.891\n A\n \n \n 1480.0\n 0.453\n A\n \n \n 1484.0\n 12.44\n A\n \n \n 1500.0\n 5.93\n A\n \n \n 1510.0\n 13.26\n A\n \n \n 1518.0\n 0.8905\n A\n \n \n 1530.0\n 2.094\n A\n \n \n 1534.0\n 9.472\n A\n \n \n 1543.0\n 4.69\n A\n \n \n 1552.0\n 5.839\n A\n \n \n 1561.0\n 1.313\n A\n \n \n 1574.0\n 8.458\n A\n \n \n 1577.0\n 1.512\n A\n \n \n 1603.0\n 0.4954\n A\n \n \n 3049.0\n 2.065\n A\n \n \n 3051.0\n 2.187\n A\n \n \n 3054.0\n 5.246\n A\n \n \n 3054.0\n 2.624\n A\n \n \n 3054.0\n 2.412\n A\n \n \n 3059.0\n 2.943\n A\n \n \n 3062.0\n 11.69\n A\n \n \n 3070.0\n 25.92\n A\n \n \n 3072.0\n 46.14\n A\n \n \n 3073.0\n 52.48\n A\n \n \n 3073.0\n 58.72\n A\n \n \n 3077.0\n 47.1\n A\n \n \n 3079.0\n 52.33\n A\n \n \n 3092.0\n 5.031\n A\n \n \n 3108.0\n 7.105\n A\n \n \n 3108.0\n 9.457\n A\n \n \n 3110.0\n 1.501\n A\n \n \n 3119.0\n 9.631\n A\n \n \n 3127.0\n 10.76\n A\n \n \n \n \n\n"},{"idBenzenoid":50,"inchi":"1S/C38H22/c1-3-9-28-23(7-1)13-15-25-17-18-27-21-34-30-11-5-6-12-31(30)38-32(35(34)22-33(27)36(25)28)20-19-26-16-14-24-8-2-4-10-29(24)37(26)38/h1-22H","smiles":"c1ccc2c(c1)ccc1ccc3cc4c5ccccc5c5c(ccc6ccc7ccccc7c65)c4cc3c12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"1-9-11-19-20-28-37-47-48","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 5_2 4_3\ne 5_2 6_3\ne 4_3 4_4\ne 6_3 6_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 6_4 5_5\ne 6_4 7_5\ne 5_5 5_6\ne 7_5 7_6\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 5_6 4_7\ne 5_6 6_7\ne 4_7 4_8\ne 7_6 6_7\ne 6_7 6_8\ne 4_8 5_9\ne 6_8 5_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 5_2 6_3 6_4 5_5 4_4 4_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 6_4 7_5 7_6 6_7 5_6 5_5 \nh 5_6 6_7 6_8 5_9 4_8 4_7 \n","geometry":"C -3.831787 3.360609 -0.953014 \nC -3.588462 1.997342 -0.867875 \nC -2.793910 4.272890 -0.700043 \nC -2.314417 1.486232 -0.513817 \nC -4.558678 0.194163 1.300327 \nC -5.752391 0.294847 1.995801 \nC -4.346116 -0.818490 0.324748 \nC -6.801506 -0.619249 1.755916 \nC -1.520841 3.798185 -0.418444 \nC -1.244257 2.412606 -0.344931 \nC 0.124469 1.913808 -0.182344 \nC -2.051298 0.034368 -0.500967 \nC 1.203612 2.747226 0.114392 \nC 2.528640 2.281825 0.188914 \nC 0.393697 0.531957 -0.446628 \nC 3.614742 3.203436 0.344351 \nC 4.903577 2.766061 0.264688 \nC 2.799472 0.877255 0.029885 \nC 5.211806 1.367476 0.160794 \nC -5.378534 -1.801249 0.163566 \nC -3.087686 -0.973668 -0.408397 \nC -6.605975 -1.655700 0.861815 \nC -5.133819 -2.968732 -0.632494 \nC -0.717012 -0.385684 -0.733503 \nC -2.833015 -2.248431 -0.999145 \nC 1.709942 0.062439 -0.341412 \nC -0.479811 -1.701773 -1.220773 \nC 4.173343 0.396884 0.173585 \nC 6.580396 0.964283 0.050251 \nC 4.553772 -1.001967 0.324618 \nC 6.925926 -0.355690 -0.014327 \nC -3.890825 -3.207657 -1.139817 \nC -1.520708 -2.570923 -1.435414 \nC 3.657768 -2.035201 0.726801 \nC 5.934858 -1.371435 0.159714 \nC 4.065467 -3.354903 0.834688 \nC 6.317980 -2.736074 0.243322 \nC 5.399803 -3.720880 0.554316 \nH -4.818421 3.716277 -1.231619 \nH -4.388590 1.306234 -1.093966 \nH -3.764212 0.894771 1.518017 \nH -2.975070 5.341221 -0.759641 \nH -5.875553 1.076410 2.738715 \nH -7.739971 -0.525386 2.292711 \nH 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1.614 4.111 7.817 2.234 1.238 0.4324 0.0183 4.491 1.098 4.682 3.45 60.89 4.876 17.17 33.89 6.098 5.496 6.247 8.156 6.199 3.804 1.591 69.11 32.92 3.447 0.862 6.448 2.796 37.24 1.583 17.09 1.231 0.6997 1.784 1.826 2.962 0.4919 0.5549 0.5352 0.4683 0.2598 0.8058 1.165 0.7863 0.622 3.234 8.452 0.1834 1.177 0.6401 0.385 1.432 1.69 1.075 4.305 1.837 2.508 1.054 0.5603 0.3231 0.4552 1.763 4.224 0.9789 2.991 8.517 2.635 1.162 0.6458 1.045 7.692 3.477 1.928 0.0728 1.631 2.854 0.8861 0.4011 2.368 9.69 2.178 1.363 1.661 6.192 6.337 18.5 17.73 5.327 2.468 3.736 12.06 9.602 3.9 5.601 9.853 1.969 0.417 1.4 1.176 6.919 0.6863 1.218 1.204 1.838 2.559 1.185 1.431 1.64 3.946 3.221 1.958 10.3 1.33 13.08 11.79 2.833 44.4 53.83 60.92 11.64 57.84 44.02 16.09 37.04 6.899 6.694 10.87 3.106","zeroPointEnergy":0.481439,"finalEnergy":-1461.042132,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-3-9-28-23(7-1)13-15-25-17-18-27-21-34-30-11-5-6-12-31(30)38-32(35(34)22-33(27)36(25)28)20-19-26-16-14-24-8-2-4-10-29(24)37(26)38/h1-22H\n \n 478.5828\n -1461.042132\n 0.481439\n C38H22\n 0\n C1\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n -3.831787\n 3.360609\n -0.953014\n 6\n \n \n 2\n -3.588462\n 1.997342\n -0.867875\n 6\n \n \n 3\n -2.793910\n 4.272890\n -0.700043\n 6\n \n \n 4\n -2.314417\n 1.486232\n -0.513817\n 6\n \n \n 5\n -4.558678\n 0.194163\n 1.300327\n 6\n \n \n 6\n -5.752391\n 0.294847\n 1.995801\n 6\n \n \n 7\n -4.346116\n -0.818490\n 0.324748\n 6\n \n \n 8\n -6.801506\n -0.619249\n 1.755916\n 6\n \n \n 9\n -1.520841\n 3.798185\n -0.418444\n 6\n \n \n 10\n -1.244257\n 2.412606\n -0.344931\n 6\n \n \n 11\n 0.124469\n 1.913808\n -0.182344\n 6\n \n \n 12\n -2.051298\n 0.034368\n -0.500967\n 6\n \n \n 13\n 1.203612\n 2.747226\n 0.114392\n 6\n \n \n 14\n 2.528640\n 2.281825\n 0.188914\n 6\n \n \n 15\n 0.393697\n 0.531957\n -0.446628\n 6\n \n \n 16\n 3.614742\n 3.203436\n 0.344351\n 6\n \n \n 17\n 4.903577\n 2.766061\n 0.264688\n 6\n \n \n 18\n 2.799472\n 0.877255\n 0.029885\n 6\n \n \n 19\n 5.211806\n 1.367476\n 0.160794\n 6\n \n \n 20\n -5.378534\n -1.801249\n 0.163566\n 6\n \n \n 21\n -3.087686\n -0.973668\n -0.408397\n 6\n \n \n 22\n -6.605975\n -1.655700\n 0.861815\n 6\n \n \n 23\n -5.133819\n -2.968732\n -0.632494\n 6\n \n \n 24\n -0.717012\n -0.385684\n -0.733503\n 6\n \n \n 25\n -2.833015\n -2.248431\n -0.999145\n 6\n \n \n 26\n 1.709942\n 0.062439\n -0.341412\n 6\n \n \n 27\n -0.479811\n -1.701773\n -1.220773\n 6\n \n \n 28\n 4.173343\n 0.396884\n 0.173585\n 6\n \n \n 29\n 6.580396\n 0.964283\n 0.050251\n 6\n \n \n 30\n 4.553772\n -1.001967\n 0.324618\n 6\n \n \n 31\n 6.925926\n -0.355690\n -0.014327\n 6\n \n \n 32\n -3.890825\n -3.207657\n -1.139817\n 6\n \n \n 33\n -1.520708\n -2.570923\n -1.435414\n 6\n \n \n 34\n 3.657768\n -2.035201\n 0.726801\n 6\n \n \n 35\n 5.934858\n -1.371435\n 0.159714\n 6\n \n \n 36\n 4.065467\n 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1.591\n A\n \n \n 836.0\n 69.11\n A\n \n \n 837.0\n 32.92\n A\n \n \n 857.0\n 3.447\n A\n \n \n 866.0\n 0.862\n A\n \n \n 872.0\n 6.448\n A\n \n \n 872.0\n 2.796\n A\n \n \n 887.0\n 37.24\n A\n \n \n 900.0\n 1.583\n A\n \n \n 911.0\n 17.09\n A\n \n \n 921.0\n 1.231\n A\n \n \n 945.0\n 0.6997\n A\n \n \n 947.0\n 1.784\n A\n \n \n 952.0\n 1.826\n A\n \n \n 953.0\n 2.962\n A\n \n \n 961.0\n 0.4919\n A\n \n \n 967.0\n 0.5549\n A\n \n \n 968.0\n 0.5352\n A\n \n \n 972.0\n 0.4683\n A\n \n \n 982.0\n 0.2598\n A\n \n \n 985.0\n 0.8058\n A\n \n \n 989.0\n 1.165\n A\n \n \n 996.0\n 0.7863\n A\n \n \n 1017.0\n 0.622\n A\n \n \n 1033.0\n 3.234\n A\n \n \n 1043.0\n 8.452\n A\n \n \n 1048.0\n 0.1834\n A\n \n \n 1065.0\n 1.177\n A\n \n \n 1082.0\n 0.6401\n A\n \n \n 1097.0\n 0.385\n A\n \n \n 1115.0\n 1.432\n A\n \n \n 1139.0\n 1.69\n A\n \n \n 1140.0\n 1.075\n A\n \n \n 1154.0\n 4.305\n A\n \n \n 1157.0\n 1.837\n A\n \n \n 1160.0\n 2.508\n A\n \n \n 1162.0\n 1.054\n A\n \n \n 1173.0\n 0.5603\n A\n \n \n 1178.0\n 0.3231\n A\n \n \n 1194.0\n 0.4552\n A\n \n \n 1194.0\n 1.763\n A\n \n \n 1195.0\n 4.224\n A\n \n \n 1202.0\n 0.9789\n A\n \n \n 1214.0\n 2.991\n A\n \n \n 1217.0\n 8.517\n A\n \n \n 1223.0\n 2.635\n A\n \n \n 1239.0\n 1.162\n A\n \n \n 1264.0\n 0.6458\n A\n \n \n 1270.0\n 1.045\n A\n \n \n 1283.0\n 7.692\n A\n \n \n 1288.0\n 3.477\n A\n \n \n 1303.0\n 1.928\n A\n \n \n 1310.0\n 0.0728\n A\n \n \n 1317.0\n 1.631\n A\n \n \n 1322.0\n 2.854\n A\n \n \n 1325.0\n 0.8861\n A\n \n \n 1333.0\n 0.4011\n A\n \n \n 1343.0\n 2.368\n A\n \n \n 1357.0\n 9.69\n A\n \n \n 1361.0\n 2.178\n A\n \n \n 1371.0\n 1.363\n A\n \n \n 1390.0\n 1.661\n A\n \n \n 1409.0\n 6.192\n A\n \n \n 1412.0\n 6.337\n A\n \n \n 1417.0\n 18.5\n A\n \n \n 1429.0\n 17.73\n A\n \n \n 1431.0\n 5.327\n A\n \n \n 1439.0\n 2.468\n A\n \n \n 1454.0\n 3.736\n A\n \n \n 1474.0\n 12.06\n A\n \n \n 1480.0\n 9.602\n A\n \n \n 1490.0\n 3.9\n A\n \n \n 1494.0\n 5.601\n A\n \n \n 1498.0\n 9.853\n A\n \n \n 1525.0\n 1.969\n A\n \n \n 1530.0\n 0.417\n A\n \n \n 1543.0\n 1.4\n A\n \n \n 1568.0\n 1.176\n A\n \n \n 1574.0\n 6.919\n A\n \n \n 1582.0\n 0.6863\n A\n \n \n 1587.0\n 1.218\n A\n \n \n 1588.0\n 1.204\n A\n \n \n 1588.0\n 1.838\n A\n \n \n 1598.0\n 2.559\n A\n \n \n 1606.0\n 1.185\n A\n \n \n 3048.0\n 1.431\n A\n \n \n 3049.0\n 1.64\n A\n \n \n 3049.0\n 3.946\n A\n \n \n 3050.0\n 3.221\n A\n \n \n 3051.0\n 1.958\n A\n \n \n 3058.0\n 10.3\n A\n \n \n 3058.0\n 1.33\n A\n \n \n 3062.0\n 13.08\n A\n \n \n 3063.0\n 11.79\n A\n \n \n 3069.0\n 2.833\n A\n \n \n 3071.0\n 44.4\n A\n \n \n 3071.0\n 53.83\n A\n \n \n 3072.0\n 60.92\n A\n \n \n 3077.0\n 11.64\n A\n \n \n 3080.0\n 57.84\n A\n \n \n 3081.0\n 44.02\n A\n \n \n 3093.0\n 16.09\n A\n \n \n 3094.0\n 37.04\n A\n \n \n 3112.0\n 6.899\n A\n \n \n 3113.0\n 6.694\n A\n \n \n 3114.0\n 10.87\n A\n \n \n 3150.0\n 3.106\n A\n \n \n \n \n\n"},{"idBenzenoid":51,"inchi":"1S/C35H54/c1-4-8-28-20(5-1)9-10-21-11-13-24-18-25-14-12-22-15-16-29-27-7-3-2-6-23(27)17-26-19-30(32(24)31(21)28)33(25)35(22)34(26)29/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CC1CC3C4C(CCC5CCC6CCCCC6C54)CC4CCC5CCC2C1C5C43","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=C][C][C][C][C][C][C][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][#Branch2][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring2][Ring1][#Branch2]","label":"2-9-11-18-20-21-28-29-30","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.4211,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C -4.247115 -1.938548 -1.656550 \nC -2.965408 -1.460435 -2.011188 \nC -5.020839 -1.210827 -0.772777 \nC -2.457540 -0.311229 -1.429874 \nC -4.538847 -0.005813 -0.194458 \nC -3.195142 0.425388 -0.460364 \nC -5.411816 0.826481 0.575293 \nC -2.700774 1.655401 0.157923 \nC -5.011795 2.077888 0.951547 \nC -3.677600 2.536164 0.711722 \nC -3.341837 3.899360 0.992396 \nC -1.312469 2.088022 0.173349 \nC -2.100072 4.383536 0.700716 \nC 0.753776 -2.402265 0.753333 \nC 1.854300 -3.289198 0.674362 \nC 0.879116 -1.036192 0.457368 \nC 1.696998 -4.675665 0.965368 \nC 3.150056 -2.794077 0.290878 \nC 2.764084 -5.548392 0.883137 \nC -0.236167 -0.164666 0.501012 \nC -0.155041 1.201040 0.165892 \nC 2.174590 -0.515850 0.086986 \nC -1.049212 3.495214 0.298001 \nC 1.155102 1.747593 -0.075617 \nC 0.246275 4.002634 0.066502 \nC 4.220024 -3.719824 0.216569 \nC 3.305617 -1.374764 0.006205 \nC 4.037394 -5.064602 0.503710 \nC 2.299861 0.886453 -0.155352 \nC 4.559561 -0.795481 -0.337745 \nC 1.337487 3.162813 -0.191662 \nC 3.583045 1.436226 -0.460957 \nC 2.642103 3.682991 -0.488832 \nC 4.691745 0.559839 -0.559238 \nC 3.717223 2.850430 -0.637962 \nH -4.631038 -2.850380 -2.102491 \nH -2.377638 -1.989935 -2.754146 \nH -6.030704 -1.530972 -0.532012 \nH -1.483971 0.045605 -1.736150 \nH -1.186271 -0.583428 0.803943 \nH -6.417952 0.475893 0.784841 \nH -5.703109 2.754474 1.445479 \nH -4.117240 4.551991 1.382281 \nH -1.867091 5.436972 0.822748 \nH -0.218318 -2.795232 1.037964 \nH 0.713031 -5.033951 1.254246 \nH 2.629478 -6.601659 1.107261 \nH 0.399324 5.077718 0.104003 \nH 5.208152 -3.381485 -0.071997 \nH 4.876880 -5.749085 0.436582 \nH 5.439385 -1.422220 -0.415273 \nH 2.756891 4.758086 -0.590437 \nH 5.664816 0.975354 -0.804987 \nH 4.698686 3.252608 -0.871545 \n","weight":439.52676,"diameter":6,"frequencies":"29.0 39.0 61.0 68.0 80.0 105.0 125.0 139.0 168.0 195.0 197.0 216.0 246.0 263.0 284.0 293.0 307.0 317.0 338.0 356.0 359.0 394.0 420.0 435.0 440.0 456.0 472.0 484.0 492.0 506.0 517.0 522.0 526.0 533.0 541.0 554.0 566.0 571.0 582.0 596.0 601.0 621.0 632.0 641.0 664.0 676.0 692.0 707.0 710.0 734.0 739.0 739.0 749.0 755.0 774.0 777.0 788.0 793.0 798.0 805.0 814.0 823.0 828.0 837.0 847.0 862.0 867.0 871.0 872.0 889.0 928.0 933.0 946.0 947.0 952.0 957.0 965.0 967.0 977.0 980.0 985.0 1020.0 1030.0 1040.0 1065.0 1088.0 1099.0 1127.0 1136.0 1149.0 1154.0 1157.0 1163.0 1165.0 1173.0 1185.0 1190.0 1196.0 1201.0 1215.0 1236.0 1242.0 1247.0 1262.0 1280.0 1290.0 1303.0 1319.0 1321.0 1336.0 1338.0 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5.368 0.7226 3.212 0.9038 0.7886 1.298 4.895 1.087 1.557 3.031 1.203 0.5777 2.614 8.889 1.578 8.107 2.659 4.472 1.773 5.814 2.21 0.7543 1.289 3.363 1.001 1.577 0.491 2.947 10.17 0.5224 4.021 2.578 0.4739 3.412 0.4231 7.827 19.59 5.976 2.998 14.89 11.78 5.42 77.59 82.75 24.2 38.14 24.64 55.58 4.038 5.192","zeroPointEnergy":0.427801,"finalEnergy":-1344.944471,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-4-8-28-20(5-1)9-10-21-11-13-24-18-25-14-12-22-15-16-29-27-7-3-2-6-23(27)17-26-19-30(32(24)31(21)28)33(25)35(22)34(26)29/h20-35H,1-19H2\n \n 439.52676\n -1344.944471\n 0.427801\n C35H19\n 0\n C1\n B3LYP\n 3\n 8\n 0\n 8\n 0\n \n \n 1\n -4.247115\n -1.938548\n -1.656550\n 6\n \n \n 2\n -2.965408\n -1.460435\n -2.011188\n 6\n \n \n 3\n -5.020839\n -1.210827\n -0.772777\n 6\n \n \n 4\n -2.457540\n -0.311229\n -1.429874\n 6\n \n \n 5\n -4.538847\n -0.005813\n -0.194458\n 6\n \n \n 6\n -3.195142\n 0.425388\n -0.460364\n 6\n \n \n 7\n -5.411816\n 0.826481\n 0.575293\n 6\n \n \n 8\n -2.700774\n 1.655401\n 0.157923\n 6\n \n \n 9\n -5.011795\n 2.077888\n 0.951547\n 6\n \n \n 10\n -3.677600\n 2.536164\n 0.711722\n 6\n \n \n 11\n -3.341837\n 3.899360\n 0.992396\n 6\n \n \n 12\n -1.312469\n 2.088022\n 0.173349\n 6\n \n \n 13\n -2.100072\n 4.383536\n 0.700716\n 6\n \n \n 14\n 0.753776\n -2.402265\n 0.753333\n 6\n \n \n 15\n 1.854300\n -3.289198\n 0.674362\n 6\n \n \n 16\n 0.879116\n -1.036192\n 0.457368\n 6\n \n \n 17\n 1.696998\n -4.675665\n 0.965368\n 6\n \n \n 18\n 3.150056\n -2.794077\n 0.290878\n 6\n \n \n 19\n 2.764084\n -5.548392\n 0.883137\n 6\n \n \n 20\n -0.236167\n -0.164666\n 0.501012\n 6\n \n \n 21\n -0.155041\n 1.201040\n 0.165892\n 6\n \n \n 22\n 2.174590\n -0.515850\n 0.086986\n 6\n \n \n 23\n -1.049212\n 3.495214\n 0.298001\n 6\n \n \n 24\n 1.155102\n 1.747593\n -0.075617\n 6\n \n \n 25\n 0.246275\n 4.002634\n 0.066502\n 6\n \n \n 26\n 4.220024\n -3.719824\n 0.216569\n 6\n \n \n 27\n 3.305617\n -1.374764\n 0.006205\n 6\n \n \n 28\n 4.037394\n -5.064602\n 0.503710\n 6\n \n \n 29\n 2.299861\n 0.886453\n -0.155352\n 6\n \n \n 30\n 4.559561\n -0.795481\n -0.337745\n 6\n \n \n 31\n 1.337487\n 3.162813\n -0.191662\n 6\n \n \n 32\n 3.583045\n 1.436226\n -0.460957\n 6\n \n \n 33\n 2.642103\n 3.682991\n -0.488832\n 6\n \n \n 34\n 4.691745\n 0.559839\n -0.559238\n 6\n \n \n 35\n 3.717223\n 2.850430\n -0.637962\n 6\n \n \n 36\n -4.631038\n -2.850380\n -2.102491\n 1\n \n \n 37\n -2.377638\n -1.989935\n -2.754146\n 1\n \n \n 38\n -6.030704\n -1.530972\n -0.532012\n 1\n \n \n 39\n -1.483971\n 0.045605\n -1.736150\n 1\n \n \n 40\n -1.186271\n -0.583428\n 0.803943\n 1\n \n \n 41\n -6.417952\n 0.475893\n 0.784841\n 1\n \n \n 42\n -5.703109\n 2.754474\n 1.445479\n 1\n \n \n 43\n -4.117240\n 4.551991\n 1.382281\n 1\n \n \n 44\n -1.867091\n 5.436972\n 0.822748\n 1\n \n \n 45\n -0.218318\n -2.795232\n 1.037964\n 1\n \n \n 46\n 0.713031\n -5.033951\n 1.254246\n 1\n \n \n 47\n 2.629478\n -6.601659\n 1.107261\n 1\n \n \n 48\n 0.399324\n 5.077718\n 0.104003\n 1\n \n \n 49\n 5.208152\n -3.381485\n -0.071997\n 1\n \n \n 50\n 4.876880\n -5.749085\n 0.436582\n 1\n \n \n 51\n 5.439385\n -1.422220\n -0.415273\n 1\n \n \n 52\n 2.756891\n 4.758086\n -0.590437\n 1\n \n \n 53\n 5.664816\n 0.975354\n -0.804987\n 1\n \n \n 54\n 4.698686\n 3.252608\n -0.871545\n 1\n \n \n \n \n 29.0\n 0.0411\n A\n \n \n 39.0\n 0.1248\n A\n \n \n 61.0\n 0.1112\n A\n \n \n 68.0\n 0.3219\n A\n \n \n 80.0\n 0.1709\n A\n \n \n 105.0\n 0.8515\n A\n \n \n 125.0\n 0.2251\n A\n \n \n 139.0\n 0.4066\n A\n \n \n 168.0\n 0.2606\n A\n \n \n 195.0\n 0.6143\n A\n \n \n 197.0\n 0.1362\n A\n \n \n 216.0\n 0.5065\n A\n \n \n 246.0\n 2.933\n A\n \n \n 263.0\n 0.1124\n A\n \n \n 284.0\n 1.027\n A\n \n \n 293.0\n 0.9311\n A\n \n \n 307.0\n 0.5813\n A\n \n \n 317.0\n 0.915\n A\n \n \n 338.0\n 0.4619\n A\n \n \n 356.0\n 0.9146\n A\n \n \n 359.0\n 1.441\n A\n \n \n 394.0\n 1.072\n A\n \n \n 420.0\n 0.1227\n A\n \n \n 435.0\n 1.576\n A\n \n \n 440.0\n 1.85\n A\n \n \n 456.0\n 1.032\n A\n \n \n 472.0\n 2.488\n A\n \n \n 484.0\n 0.4707\n A\n \n \n 492.0\n 4.095\n A\n \n \n 506.0\n 0.4893\n A\n \n \n 517.0\n 1.123\n A\n \n \n 522.0\n 0.1965\n A\n \n \n 526.0\n 1.726\n A\n \n \n 533.0\n 11.04\n A\n \n \n 541.0\n 1.706\n A\n \n \n 554.0\n 1.019\n A\n \n \n 566.0\n 3.038\n A\n \n \n 571.0\n 4.758\n A\n \n \n 582.0\n 0.8176\n A\n \n \n 596.0\n 1.043\n A\n \n \n 601.0\n 5.843\n A\n \n \n 621.0\n 2.36\n A\n \n \n 632.0\n 6.506\n A\n \n \n 641.0\n 2.17\n A\n \n \n 664.0\n 2.939\n A\n \n \n 676.0\n 11.17\n A\n \n \n 692.0\n 1.009\n A\n \n \n 707.0\n 2.439\n A\n \n \n 710.0\n 5.002\n A\n \n \n 734.0\n 1.642\n A\n \n \n 739.0\n 26.78\n A\n \n \n 739.0\n 4.487\n A\n \n \n 749.0\n 12.1\n A\n \n \n 755.0\n 38.22\n A\n \n \n 774.0\n 2.676\n A\n \n \n 777.0\n 2.017\n A\n \n \n 788.0\n 3.338\n A\n \n \n 793.0\n 4.033\n A\n \n \n 798.0\n 2.25\n A\n \n \n 805.0\n 3.011\n A\n \n \n 814.0\n 1.191\n A\n \n \n 823.0\n 1.012\n A\n \n \n 828.0\n 54.12\n A\n \n \n 837.0\n 6.102\n A\n \n \n 847.0\n 2.405\n A\n \n \n 862.0\n 0.6399\n A\n \n \n 867.0\n 29.62\n A\n \n \n 871.0\n 0.781\n A\n \n \n 872.0\n 48.17\n A\n \n \n 889.0\n 42.02\n A\n \n \n 928.0\n 0.2176\n A\n \n \n 933.0\n 3.998\n A\n \n \n 946.0\n 2.237\n A\n \n \n 947.0\n 1.297\n A\n \n \n 952.0\n 0.6925\n A\n \n \n 957.0\n 1.254\n A\n \n \n 965.0\n 0.0814\n A\n \n \n 967.0\n 0.8543\n A\n \n \n 977.0\n 0.1009\n A\n \n \n 980.0\n 0.8399\n A\n \n \n 985.0\n 0.3397\n A\n \n \n 1020.0\n 1.606\n A\n \n \n 1030.0\n 3.252\n A\n \n \n 1040.0\n 1.738\n A\n \n \n 1065.0\n 0.3347\n A\n \n \n 1088.0\n 0.2225\n A\n \n \n 1099.0\n 0.2192\n A\n \n \n 1127.0\n 1.71\n A\n \n \n 1136.0\n 0.7542\n A\n \n \n 1149.0\n 3.057\n A\n \n \n 1154.0\n 3.033\n A\n \n \n 1157.0\n 0.4289\n A\n \n \n 1163.0\n 1.025\n A\n \n \n 1165.0\n 5.988\n A\n \n \n 1173.0\n 0.4289\n A\n \n \n 1185.0\n 2.053\n A\n \n \n 1190.0\n 3.05\n A\n \n \n 1196.0\n 0.5475\n A\n \n \n 1201.0\n 0.9601\n A\n \n \n 1215.0\n 4.384\n A\n \n \n 1236.0\n 0.4281\n A\n \n \n 1242.0\n 7.115\n A\n \n \n 1247.0\n 3.525\n A\n \n \n 1262.0\n 2.005\n A\n \n \n 1280.0\n 1.764\n A\n \n \n 1290.0\n 5.186\n A\n \n \n 1303.0\n 5.368\n A\n \n \n 1319.0\n 0.7226\n A\n \n \n 1321.0\n 3.212\n A\n \n \n 1336.0\n 0.9038\n A\n \n \n 1338.0\n 0.7886\n A\n \n \n 1342.0\n 1.298\n A\n \n \n 1345.0\n 4.895\n A\n \n \n 1364.0\n 1.087\n A\n \n \n 1368.0\n 1.557\n A\n \n \n 1397.0\n 3.031\n A\n \n \n 1402.0\n 1.203\n A\n \n \n 1408.0\n 0.5777\n A\n \n \n 1416.0\n 2.614\n A\n \n \n 1426.0\n 8.889\n A\n \n \n 1429.0\n 1.578\n A\n \n \n 1440.0\n 8.107\n A\n \n \n 1443.0\n 2.659\n A\n \n \n 1469.0\n 4.472\n A\n \n \n 1479.0\n 1.773\n A\n \n \n 1487.0\n 5.814\n A\n \n \n 1500.0\n 2.21\n A\n \n \n 1506.0\n 0.7543\n A\n \n \n 1518.0\n 1.289\n A\n \n \n 1527.0\n 3.363\n A\n \n \n 1535.0\n 1.001\n A\n \n \n 1563.0\n 1.577\n A\n \n \n 1566.0\n 0.491\n A\n \n \n 1582.0\n 2.947\n A\n \n \n 1584.0\n 10.17\n A\n \n \n 1588.0\n 0.5224\n A\n \n \n 1600.0\n 4.021\n A\n \n \n 3049.0\n 2.578\n A\n \n \n 3049.0\n 0.4739\n A\n \n \n 3049.0\n 3.412\n A\n \n \n 3050.0\n 0.4231\n A\n \n \n 3050.0\n 7.827\n A\n \n \n 3053.0\n 19.59\n A\n \n \n 3053.0\n 5.976\n A\n \n \n 3054.0\n 2.998\n A\n \n \n 3062.0\n 14.89\n A\n \n \n 3063.0\n 11.78\n A\n \n \n 3070.0\n 5.42\n A\n \n \n 3071.0\n 77.59\n A\n \n \n 3073.0\n 82.75\n A\n \n \n 3076.0\n 24.2\n A\n \n \n 3080.0\n 38.14\n A\n \n \n 3085.0\n 24.64\n A\n \n \n 3098.0\n 55.58\n A\n \n \n 3104.0\n 4.038\n A\n \n \n 3114.0\n 5.192\n A\n \n \n \n \n\n"},{"idBenzenoid":52,"inchi":"1S/C38H26/c1-3-7-30-24(6-1)15-17-33-32(30)18-16-28-21-36-29(20-34(28)33)14-11-25-10-13-27-19-26-12-9-23-5-2-4-8-31(23)35(26)22-37(27)38(25)36/h1,3,6-7,9-22H,2,4-5,8H2","smiles":"c1ccc2c(c1)ccc1c3cc4ccc5ccc6cc7ccc8c(c7cc6c5c4cc3ccc21)CCCC8","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=N][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#C][Ring2][Ring1][#Branch2][C][C][C][C][Ring1][S]","label":"2-3-9-10-11-18-28-38-39","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.3636,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne -1_5 -1_6\ne 2_4 3_5\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 5_5 5_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -5_6 -6_7\ne -1_6 -2_7\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 5_6 4_7\ne 4_7 4_8\ne -4_8 -5_9\ne -5_9 -6_8\ne -6_8 -6_7\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C -0.300948 -4.294383 -0.525096 \nC -0.634310 -2.916658 -0.307332 \nC 0.971525 -4.738158 -0.319693 \nC -1.972454 -2.495202 -0.374693 \nC 0.407554 -1.983201 0.062276 \nC -2.375613 -1.197851 -0.030913 \nC 2.039244 -3.829188 -0.010019 \nC 1.798413 -2.433932 0.060931 \nC 3.353672 -4.354809 0.225578 \nC 2.955535 -1.545370 0.130082 \nC -0.016721 -0.716615 0.501376 \nC 4.407801 -3.532466 0.495254 \nC 4.253424 -2.109978 0.419911 \nC 5.362243 -1.259563 0.549881 \nC 2.905215 -0.166280 -0.163311 \nC 5.275714 0.120365 0.340916 \nC -3.758143 -0.736085 -0.102259 \nC -1.360495 -0.309709 0.467366 \nC -4.789755 -1.565079 -0.646516 \nC -4.094167 0.560080 0.368205 \nC -6.090473 -1.143456 -0.710358 \nC -1.748687 0.988338 0.936870 \nC 4.015940 0.683265 -0.067266 \nC 6.429673 0.971962 0.476596 \nC 3.944779 2.116168 -0.368449 \nC 6.354342 2.304622 0.212505 \nC -5.472391 1.015881 0.309344 \nC -3.049486 1.398978 0.893364 \nC -6.474035 0.147331 -0.235041 \nC -5.888498 2.295621 0.769686 \nC -7.824913 0.580196 -0.298722 \nC 2.757004 2.756683 -0.796334 \nC 5.121264 2.915491 -0.219915 \nC 2.725890 4.118393 -1.068515 \nC 5.065355 4.301576 -0.500207 \nC -7.212415 2.693692 0.697601 \nC -8.193832 1.830877 0.158528 \nC 3.887457 4.900789 -0.919624 \nH -1.093521 -4.982726 -0.803101 \nH 1.211268 -5.793069 -0.414739 \nH -2.707354 -3.237423 -0.665156 \nH 3.482656 -5.433002 0.210951 \nH 0.695203 -0.030584 0.940727 \nH 5.390461 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opt freq\n 1S/C38H26/c1-3-7-30-24(6-1)15-17-33-32(30)18-16-28-21-36-29(20-34(28)33)14-11-25-10-13-27-19-26-12-9-23-5-2-4-8-31(23)35(26)22-37(27)38(25)36/h1,3,6-7,9-22H,2,4-5,8H2\n \n 478.5828\n -1461.061245\n 0.481346\n C38H22\n 0\n C1\n B3LYP\n 4\n 10\n 0\n 8\n 0\n \n \n 1\n -0.300948\n -4.294383\n -0.525096\n 6\n \n \n 2\n -0.634310\n -2.916658\n -0.307332\n 6\n \n \n 3\n 0.971525\n -4.738158\n -0.319693\n 6\n \n \n 4\n -1.972454\n -2.495202\n -0.374693\n 6\n \n \n 5\n 0.407554\n -1.983201\n 0.062276\n 6\n \n \n 6\n -2.375613\n -1.197851\n -0.030913\n 6\n \n \n 7\n 2.039244\n -3.829188\n -0.010019\n 6\n \n \n 8\n 1.798413\n -2.433932\n 0.060931\n 6\n \n \n 9\n 3.353672\n -4.354809\n 0.225578\n 6\n \n \n 10\n 2.955535\n -1.545370\n 0.130082\n 6\n \n \n 11\n -0.016721\n -0.716615\n 0.501376\n 6\n \n \n 12\n 4.407801\n -3.532466\n 0.495254\n 6\n \n \n 13\n 4.253424\n -2.109978\n 0.419911\n 6\n \n \n 14\n 5.362243\n -1.259563\n 0.549881\n 6\n \n \n 15\n 2.905215\n -0.166280\n -0.163311\n 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A\n \n \n 1190.0\n 12.5\n A\n \n \n 1191.0\n 2.243\n A\n \n \n 1204.0\n 0.8311\n A\n \n \n 1212.0\n 1.209\n A\n \n \n 1216.0\n 6.502\n A\n \n \n 1225.0\n 0.2577\n A\n \n \n 1228.0\n 9.043\n A\n \n \n 1256.0\n 5.329\n A\n \n \n 1257.0\n 0.8691\n A\n \n \n 1259.0\n 8.666\n A\n \n \n 1268.0\n 1.88\n A\n \n \n 1282.0\n 1.469\n A\n \n \n 1297.0\n 0.5451\n A\n \n \n 1306.0\n 0.4082\n A\n \n \n 1317.0\n 0.236\n A\n \n \n 1323.0\n 2.882\n A\n \n \n 1332.0\n 8.154\n A\n \n \n 1339.0\n 2.542\n A\n \n \n 1346.0\n 0.7916\n A\n \n \n 1352.0\n 2.449\n A\n \n \n 1364.0\n 2.542\n A\n \n \n 1366.0\n 0.2145\n A\n \n \n 1377.0\n 0.5087\n A\n \n \n 1409.0\n 1.355\n A\n \n \n 1411.0\n 16.31\n A\n \n \n 1415.0\n 2.623\n A\n \n \n 1419.0\n 0.4424\n A\n \n \n 1425.0\n 3.966\n A\n \n \n 1431.0\n 0.9381\n A\n \n \n 1445.0\n 3.726\n A\n \n \n 1450.0\n 3.666\n A\n \n \n 1465.0\n 5.393\n A\n \n \n 1478.0\n 8.504\n A\n \n \n 1486.0\n 13.37\n A\n \n \n 1502.0\n 4.369\n A\n \n \n 1509.0\n 1.627\n A\n \n \n 1533.0\n 5.155\n A\n \n \n 1534.0\n 1.069\n A\n \n \n 1565.0\n 15.6\n A\n \n \n 1571.0\n 0.778\n A\n \n \n 1577.0\n 2.65\n A\n \n \n 1582.0\n 3.165\n A\n \n \n 1593.0\n 0.1095\n A\n \n \n 1595.0\n 1.285\n A\n \n \n 1599.0\n 0.2357\n A\n \n \n 1601.0\n 2.194\n A\n \n \n 1610.0\n 2.917\n A\n \n \n 3045.0\n 9.632\n A\n \n \n 3048.0\n 6.326\n A\n \n \n 3049.0\n 4.53\n A\n \n \n 3049.0\n 0.9564\n A\n \n \n 3050.0\n 4.556\n A\n \n \n 3051.0\n 1.45\n A\n \n \n 3052.0\n 7.638\n A\n \n \n 3054.0\n 10.29\n A\n \n \n 3060.0\n 6.033\n A\n \n \n 3061.0\n 19.22\n A\n \n \n 3069.0\n 18.12\n A\n \n \n 3070.0\n 41.6\n A\n \n \n 3071.0\n 51.92\n A\n \n \n 3073.0\n 44.11\n A\n \n \n 3076.0\n 42.93\n A\n \n \n 3078.0\n 46.66\n A\n \n \n 3088.0\n 25.71\n A\n \n \n 3088.0\n 4.74\n A\n \n \n 3095.0\n 32.3\n A\n \n \n 3097.0\n 2.28\n A\n \n \n 3104.0\n 28.71\n A\n \n \n 3138.0\n 2.4\n A\n \n \n \n \n\n"},{"idBenzenoid":53,"inchi":"1S/C36H56/c1-3-10-26-21(7-1)15-16-28-29-12-6-14-31-35(29)24(19-32(26)28)18-25-20-33-27-11-4-2-8-22(27)17-23-9-5-13-30(34(23)33)36(25)31/h21-36H,1-20H2","smiles":"C1CCC2C(C1)CCC1C2CC2CC3CC4C5CCCCC5CC5CCCC(C54)C3C3CCCC1C23","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][Ring1][=Branch1][Ring1][=C][C][Ring1][P][C][C][C][C][C][Ring2][Ring1][O][C][Ring2][Ring1][=Branch2][Ring1][=Branch1]","label":"1-3-9-10-11-12-13-18-23","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.7,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne -1_5 -1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -2_7 -2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -2_8 -3_9\ne -3_9 -3_10\ne -5_10 -4_11\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -2_11 -2_12\ne -4_12 -3_13\ne -2_12 -3_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \n","geometry":"C -5.16469 1.64443 0.27401\nC -3.91948 0.95050 0.20601\nC -6.36477 0.99440 0.14163\nC -2.64713 1.65144 0.35773\nC -3.93074 -0.46266 -0.01615\nC -2.58297 3.02437 0.69044\nC -1.41775 0.93873 0.19727\nC -1.35705 3.65176 0.88744\nC -6.42516 -0.41789 -0.07374\nC -5.20647 -1.16237 -0.15933\nC -7.66997 -1.08526 -0.20920\nC -5.30007 -2.55938 -0.38583\nC -2.70106 -1.14837 -0.07813\nC -7.72641 -2.45042 -0.42519\nC -6.52794 -3.19081 -0.51478\nC -0.14994 1.61414 0.27241\nC -1.45866 -0.49188 0.01752\nC -0.15866 2.96633 0.68642\nC 1.07936 0.87064 0.00933\nC -0.24751 -1.20858 0.00970\nC 2.36659 1.47007 -0.27739\nC 1.00988 -0.56202 0.02563\nC 2.51240 2.81625 -0.71296\nC 3.55769 0.66046 -0.20753\nC 3.76865 3.38674 -0.94142\nC 2.19989 -1.33315 0.05136\nC 4.84867 1.26662 -0.41807\nC 3.47114 -0.75563 0.02187\nC 4.92718 2.64358 -0.76209\nC 6.01303 0.47991 -0.31240\nC 4.69188 -1.54738 0.15440\nC 5.96381 -0.90272 -0.01855\nC 4.68206 -2.92933 0.45884\nC 7.15747 -1.67178 0.10196\nC 5.85973 -3.65547 0.57331\nC 7.10988 -3.02223 0.38943\nH -5.17330 2.71656 0.42329\nH -7.29576 1.55110 0.19489\nH -3.48923 3.59588 0.84262\nH -1.33056 4.68725 1.21182\nH -8.58289 -0.50040 -0.14051\nH -4.40092 -3.15828 -0.46489\nH -2.68329 -2.22468 -0.19993\nH -8.68358 -2.95142 -0.52723\nH -6.56675 -4.26167 -0.68722\nH 0.77314 3.46950 0.90283\nH -0.27628 -2.29413 -0.02737\nH 1.63096 3.40297 -0.92895\nH 3.83091 4.41822 -1.27362\nH 2.08821 -2.41007 0.09991\nH 5.90398 3.08979 -0.92153\nH 6.98018 0.95056 -0.46625\nH 3.74000 -3.43914 0.62329\nH 8.11147 -1.17074 -0.03534\nH 5.81983 -4.71363 0.81075\nH 8.02653 -3.59607 0.47984\n","weight":452.54544,"diameter":6,"frequencies":"26.0 27.0 48.0 62.0 75.0 97.0 111.0 133.0 147.0 167.0 179.0 189.0 221.0 234.0 262.0 264.0 285.0 302.0 305.0 319.0 347.0 369.0 381.0 416.0 423.0 434.0 448.0 464.0 473.0 495.0 499.0 509.0 517.0 522.0 524.0 537.0 542.0 562.0 569.0 578.0 596.0 610.0 613.0 617.0 625.0 644.0 665.0 669.0 695.0 702.0 727.0 729.0 741.0 744.0 749.0 760.0 761.0 764.0 771.0 788.0 795.0 801.0 802.0 819.0 830.0 840.0 851.0 865.0 865.0 867.0 871.0 878.0 884.0 910.0 917.0 925.0 936.0 937.0 949.0 962.0 976.0 981.0 981.0 1012.0 1027.0 1033.0 1052.0 1060.0 1079.0 1090.0 1103.0 1122.0 1132.0 1147.0 1155.0 1164.0 1169.0 1176.0 1182.0 1192.0 1197.0 1203.0 1215.0 1224.0 1234.0 1241.0 1243.0 1254.0 1272.0 1278.0 1282.0 1300.0 1309.0 1322.0 1334.0 1337.0 1355.0 1363.0 1364.0 1368.0 1386.0 1410.0 1415.0 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1.62 0.5344 1.819 1.622 1.167 2.043 5.033 0.34 2.01 1.054 5.859 8.935 4.097 2.324 1.562 8.663 18.23 5.783 13.64 2.895 3.102 9.332 0.3022 3.227 5.211 0.4643 11.14 8.956 2.95 0.9198 0.2721 1.823 8.235 9.218 12.17 2.964 4.688 36.03 11.23 28.83 58.54 26.94 30.44 25.15 0.955 36.17 28.52 24.85 16.93 8.293","zeroPointEnergy":0.44401,"finalEnergy":-1383.627092,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H56/c1-3-10-26-21(7-1)15-16-28-29-12-6-14-31-35(29)24(19-32(26)28)18-25-20-33-27-11-4-2-8-22(27)17-23-9-5-13-30(34(23)33)36(25)31/h21-36H,1-20H2\n \n 452.54544\n -1383.627092\n 0.444010\n C36H20\n 0\n C1\n B3LYP\n 4\n 2\n 6\n 8\n 0\n \n \n 1\n -5.16469\n 1.64443\n 0.27401\n 6\n \n \n 2\n -3.91948\n 0.95050\n 0.20601\n 6\n \n \n 3\n -6.36477\n 0.99440\n 0.14163\n 6\n \n \n 4\n -2.64713\n 1.65144\n 0.35773\n 6\n \n \n 5\n -3.93074\n -0.46266\n -0.01615\n 6\n \n \n 6\n -2.58297\n 3.02437\n 0.69044\n 6\n \n \n 7\n -1.41775\n 0.93873\n 0.19727\n 6\n \n \n 8\n -1.35705\n 3.65176\n 0.88744\n 6\n \n \n 9\n -6.42516\n -0.41789\n -0.07374\n 6\n \n \n 10\n -5.20647\n -1.16237\n -0.15933\n 6\n \n \n 11\n -7.66997\n -1.08526\n -0.20920\n 6\n \n \n 12\n -5.30007\n -2.55938\n -0.38583\n 6\n \n \n 13\n -2.70106\n -1.14837\n -0.07813\n 6\n \n \n 14\n -7.72641\n -2.45042\n -0.42519\n 6\n \n \n 15\n -6.52794\n -3.19081\n -0.51478\n 6\n \n \n 16\n -0.14994\n 1.61414\n 0.27241\n 6\n \n \n 17\n -1.45866\n -0.49188\n 0.01752\n 6\n \n \n 18\n -0.15866\n 2.96633\n 0.68642\n 6\n \n \n 19\n 1.07936\n 0.87064\n 0.00933\n 6\n \n \n 20\n -0.24751\n -1.20858\n 0.00970\n 6\n \n \n 21\n 2.36659\n 1.47007\n -0.27739\n 6\n \n \n 22\n 1.00988\n -0.56202\n 0.02563\n 6\n \n \n 23\n 2.51240\n 2.81625\n -0.71296\n 6\n \n \n 24\n 3.55769\n 0.66046\n -0.20753\n 6\n \n \n 25\n 3.76865\n 3.38674\n -0.94142\n 6\n \n \n 26\n 2.19989\n -1.33315\n 0.05136\n 6\n \n \n 27\n 4.84867\n 1.26662\n -0.41807\n 6\n \n \n 28\n 3.47114\n -0.75563\n 0.02187\n 6\n \n \n 29\n 4.92718\n 2.64358\n -0.76209\n 6\n \n \n 30\n 6.01303\n 0.47991\n -0.31240\n 6\n \n \n 31\n 4.69188\n -1.54738\n 0.15440\n 6\n \n \n 32\n 5.96381\n -0.90272\n -0.01855\n 6\n \n \n 33\n 4.68206\n -2.92933\n 0.45884\n 6\n \n \n 34\n 7.15747\n -1.67178\n 0.10196\n 6\n \n \n 35\n 5.85973\n -3.65547\n 0.57331\n 6\n \n \n 36\n 7.10988\n -3.02223\n 0.38943\n 6\n \n \n 37\n -5.17330\n 2.71656\n 0.42329\n 1\n \n \n 38\n -7.29576\n 1.55110\n 0.19489\n 1\n \n \n 39\n -3.48923\n 3.59588\n 0.84262\n 1\n \n \n 40\n -1.33056\n 4.68725\n 1.21182\n 1\n \n \n 41\n -8.58289\n -0.50040\n -0.14051\n 1\n \n \n 42\n -4.40092\n -3.15828\n -0.46489\n 1\n \n \n 43\n -2.68329\n -2.22468\n -0.19993\n 1\n \n \n 44\n -8.68358\n -2.95142\n -0.52723\n 1\n \n \n 45\n -6.56675\n -4.26167\n -0.68722\n 1\n \n \n 46\n 0.77314\n 3.46950\n 0.90283\n 1\n \n \n 47\n -0.27628\n -2.29413\n -0.02737\n 1\n \n \n 48\n 1.63096\n 3.40297\n -0.92895\n 1\n \n \n 49\n 3.83091\n 4.41822\n -1.27362\n 1\n \n \n 50\n 2.08821\n -2.41007\n 0.09991\n 1\n \n \n 51\n 5.90398\n 3.08979\n -0.92153\n 1\n \n \n 52\n 6.98018\n 0.95056\n -0.46625\n 1\n \n \n 53\n 3.74000\n -3.43914\n 0.62329\n 1\n \n \n 54\n 8.11147\n -1.17074\n -0.03534\n 1\n \n \n 55\n 5.81983\n -4.71363\n 0.81075\n 1\n \n \n 56\n 8.02653\n -3.59607\n 0.47984\n 1\n \n \n \n \n 26.0\n 0.107\n A\n \n \n 27.0\n 0.0274\n A\n \n \n 48.0\n 0.1615\n A\n \n \n 62.0\n 0.1635\n A\n \n \n 75.0\n 0.0291\n A\n \n \n 97.0\n 0.0782\n A\n \n \n 111.0\n 0.3478\n A\n \n \n 133.0\n 0.0882\n A\n \n \n 147.0\n 0.0586\n A\n \n \n 167.0\n 1.012\n A\n \n \n 179.0\n 0.8339\n A\n \n \n 189.0\n 1.339\n A\n \n \n 221.0\n 1.038\n A\n \n \n 234.0\n 0.5046\n A\n \n \n 262.0\n 0.4558\n A\n \n \n 264.0\n 0.405\n A\n \n \n 285.0\n 0.0596\n A\n \n \n 302.0\n 0.3398\n A\n \n \n 305.0\n 0.4551\n A\n \n \n 319.0\n 1.16\n A\n \n \n 347.0\n 0.2589\n A\n \n \n 369.0\n 0.3557\n A\n \n \n 381.0\n 0.4698\n A\n \n \n 416.0\n 1.851\n A\n \n \n 423.0\n 2.929\n A\n \n \n 434.0\n 2.034\n A\n \n \n 448.0\n 0.3371\n A\n \n \n 464.0\n 2.511\n A\n \n \n 473.0\n 1.463\n A\n \n \n 495.0\n 2.356\n A\n \n \n 499.0\n 2.947\n A\n \n \n 509.0\n 6.277\n A\n \n \n 517.0\n 2.038\n A\n \n \n 522.0\n 0.9003\n A\n \n \n 524.0\n 1.59\n A\n \n \n 537.0\n 12.32\n A\n \n \n 542.0\n 5.279\n A\n \n \n 562.0\n 3.743\n A\n \n \n 569.0\n 3.325\n A\n \n \n 578.0\n 0.5159\n A\n \n \n 596.0\n 0.2489\n A\n \n \n 610.0\n 5.272\n A\n \n \n 613.0\n 0.797\n A\n \n \n 617.0\n 2.89\n A\n \n \n 625.0\n 6.304\n A\n \n \n 644.0\n 2.793\n A\n \n \n 665.0\n 0.5434\n A\n \n \n 669.0\n 0.7669\n A\n \n \n 695.0\n 0.8931\n A\n \n \n 702.0\n 5.088\n A\n \n \n 727.0\n 15.03\n A\n \n \n 729.0\n 12.03\n A\n \n \n 741.0\n 6.898\n A\n \n \n 744.0\n 17.58\n A\n \n \n 749.0\n 42.43\n A\n \n \n 760.0\n 29.24\n A\n \n \n 761.0\n 5.581\n A\n \n \n 764.0\n 1.64\n A\n \n \n 771.0\n 0.2796\n A\n \n \n 788.0\n 19.86\n A\n \n \n 795.0\n 4.223\n A\n \n \n 801.0\n 9.345\n A\n \n \n 802.0\n 34.35\n A\n \n \n 819.0\n 14.42\n A\n \n \n 830.0\n 29.65\n A\n \n \n 840.0\n 0.3791\n A\n \n \n 851.0\n 0.8092\n A\n \n \n 865.0\n 7.098\n A\n \n \n 865.0\n 1.2\n A\n \n \n 867.0\n 1.742\n A\n \n \n 871.0\n 54.14\n A\n \n \n 878.0\n 5.752\n A\n \n \n 884.0\n 6.84\n A\n \n \n 910.0\n 0.3271\n A\n \n \n 917.0\n 0.1316\n A\n \n \n 925.0\n 0.4322\n A\n \n \n 936.0\n 2.257\n A\n \n \n 937.0\n 2.675\n A\n \n \n 949.0\n 1.771\n A\n \n \n 962.0\n 0.8816\n A\n \n \n 976.0\n 0.1032\n A\n \n \n 981.0\n 0.5219\n A\n \n \n 981.0\n 0.1288\n A\n \n \n 1012.0\n 0.0428\n A\n \n \n 1027.0\n 3.142\n A\n \n \n 1033.0\n 5.247\n A\n \n \n 1052.0\n 0.0596\n A\n \n \n 1060.0\n 0.9986\n A\n \n \n 1079.0\n 0.6147\n A\n \n \n 1090.0\n 1.619\n A\n \n \n 1103.0\n 0.8228\n A\n \n \n 1122.0\n 3.12\n A\n \n \n 1132.0\n 2.317\n A\n \n \n 1147.0\n 5.079\n A\n \n \n 1155.0\n 1.313\n A\n \n \n 1164.0\n 0.9338\n A\n \n \n 1169.0\n 1.746\n A\n \n \n 1176.0\n 0.0834\n A\n \n \n 1182.0\n 1.456\n A\n \n \n 1192.0\n 0.7128\n A\n \n \n 1197.0\n 0.3886\n A\n \n \n 1203.0\n 0.4179\n A\n \n \n 1215.0\n 2.594\n A\n \n \n 1224.0\n 8.382\n A\n \n \n 1234.0\n 2.551\n A\n \n \n 1241.0\n 1.63\n A\n \n \n 1243.0\n 1.211\n A\n \n \n 1254.0\n 0.6092\n A\n \n \n 1272.0\n 0.7225\n A\n \n \n 1278.0\n 1.301\n A\n \n \n 1282.0\n 0.1107\n A\n \n \n 1300.0\n 0.3296\n A\n \n \n 1309.0\n 1.62\n A\n \n \n 1322.0\n 0.5344\n A\n \n \n 1334.0\n 1.819\n A\n \n \n 1337.0\n 1.622\n A\n \n \n 1355.0\n 1.167\n A\n \n \n 1363.0\n 2.043\n A\n \n \n 1364.0\n 5.033\n A\n \n \n 1368.0\n 0.34\n A\n \n \n 1386.0\n 2.01\n A\n \n \n 1410.0\n 1.054\n A\n \n \n 1415.0\n 5.859\n A\n \n \n 1417.0\n 8.935\n A\n \n \n 1423.0\n 4.097\n A\n \n \n 1438.0\n 2.324\n A\n \n \n 1450.0\n 1.562\n A\n \n \n 1462.0\n 8.663\n A\n \n \n 1476.0\n 18.23\n A\n \n \n 1480.0\n 5.783\n A\n \n \n 1495.0\n 13.64\n A\n \n \n 1504.0\n 2.895\n A\n \n \n 1507.0\n 3.102\n A\n \n \n 1515.0\n 9.332\n A\n \n \n 1523.0\n 0.3022\n A\n \n \n 1528.0\n 3.227\n A\n \n \n 1531.0\n 5.211\n A\n \n \n 1534.0\n 0.4643\n A\n \n \n 1547.0\n 11.14\n A\n \n \n 1570.0\n 8.956\n A\n \n \n 1579.0\n 2.95\n A\n \n \n 1592.0\n 0.9198\n A\n \n \n 3049.0\n 0.2721\n A\n \n \n 3049.0\n 1.823\n A\n \n \n 3051.0\n 8.235\n A\n \n \n 3052.0\n 9.218\n A\n \n \n 3055.0\n 12.17\n A\n \n \n 3055.0\n 2.964\n A\n \n \n 3061.0\n 4.688\n A\n \n \n 3061.0\n 36.03\n A\n \n \n 3061.0\n 11.23\n A\n \n \n 3072.0\n 28.83\n A\n \n \n 3073.0\n 58.54\n A\n \n \n 3075.0\n 26.94\n A\n \n \n 3080.0\n 30.44\n A\n \n \n 3082.0\n 25.15\n A\n \n \n 3089.0\n 0.955\n A\n \n \n 3093.0\n 36.17\n A\n \n \n 3096.0\n 28.52\n A\n \n \n 3106.0\n 24.85\n A\n \n \n 3109.0\n 16.93\n A\n \n \n 3120.0\n 8.293\n A\n \n \n \n \n\n"},{"idBenzenoid":54,"inchi":"1S/C29H46/c1-2-7-19-13-23-17-27-24(15-22(23)12-18(19)6-1)14-21-9-5-11-26-25-10-4-3-8-20(25)16-28(27)29(21)26/h18-29H,1-17H2","smiles":"C1CCC2CC3CC4C(CC3CC2C1)CC1CCCC2C3CCCCC3CC4C12","selfies":"[C][C][C][C][C][C][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][=C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][Ring1][=C][Ring1][#Branch2]","label":"3-10-14-15-16-17-18","nbHexagons":7,"nbCarbons":29,"nbHydrogens":17,"irregularity":0.6471,"graphFile":"p DIMACS 29 35 7\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -8_8 -8_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -3_9 -3_10\ne -5_10 -4_11\ne -3_10 -4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \n","geometry":"C 5.399695 -2.724943 0.000000 \nC 4.515355 -1.600903 0.000000 \nC 6.764795 -2.552803 0.000000 \nC 3.116185 -1.745603 0.000000 \nC 5.085675 -0.267993 0.000000 \nC 2.257445 -0.638003 0.000000 \nC 7.327105 -1.240843 0.000000 \nC 6.511605 -0.133653 0.000000 \nC 4.227215 0.842437 0.000000 \nC 0.836885 -0.780013 0.000000 \nC 2.826515 0.696657 0.000000 \nC -0.026795 0.298757 0.000000 \nC 1.940815 1.799377 0.000000 \nC -2.115245 -1.083743 0.000000 \nC -3.528845 -1.242583 0.000000 \nC -1.497975 0.156177 0.000000 \nC -4.110605 -2.540553 0.000000 \nC -4.376715 -0.090483 0.000000 \nC -5.482295 -2.706303 0.000000 \nC 0.546185 1.641757 0.000000 \nC -2.332265 1.337167 0.000000 \nC -0.312975 2.762907 0.000000 \nC -5.779705 -0.295383 0.000000 \nC -3.757515 1.227157 0.000000 \nC -6.323045 -1.570683 0.000000 \nC -1.723505 2.644597 0.000000 \nC -4.531995 2.415907 0.000000 \nC -2.545835 3.794687 0.000000 \nC -3.933705 3.674487 0.000000 \nH 4.969475 -3.722563 0.000000 \nH 7.424125 -3.414843 0.000000 \nH 2.689975 -2.745843 0.000000 \nH 8.406165 -1.124293 0.000000 \nH 6.937265 0.865857 0.000000 \nH 4.653515 1.842437 0.000000 \nH 0.451235 -1.793643 0.000000 \nH 2.353515 2.804877 0.000000 \nH -1.522555 -1.991403 0.000000 \nH -3.451725 -3.404313 0.000000 \nH -5.914885 -3.701513 0.000000 \nH 0.126025 3.756817 0.000000 \nH -6.452005 0.554067 0.000000 \nH -7.400905 -1.697323 0.000000 \nH -5.612895 2.355597 0.000000 \nH -2.077575 4.774327 0.000000 \nH -4.555225 4.564197 0.000000 \n","weight":365.44644,"diameter":5,"frequencies":"27.0 36.0 65.0 85.0 97.0 109.0 151.0 183.0 189.0 232.0 235.0 265.0 267.0 275.0 332.0 343.0 344.0 401.0 403.0 423.0 453.0 457.0 470.0 471.0 491.0 500.0 517.0 522.0 535.0 573.0 585.0 592.0 604.0 609.0 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0.0802 2.203 4.866 0.3242 2.319 0.2052 4.227 95.83 0.2987 9.271 2.667 0.5173 2.547 7.82 1.831 0.1421 0.0024 2.154 4.011 0.9418 1.256 0.6678 1.041 0.6371 4.343 0.0088 1.395 1.224 3.618 3.124 2.437 2.162 2.782 0.1384 4.395 3.042 1.106 0.2061 0.486 0.4762 0.7877 1.073 0.3227 2.712 8.61 1.799 0.9469 0.1092 12.22 4.093 7.063 3.024 3.815 11.75 6.009 0.8814 3.166 8.194 5.579 1.707 1.218 0.2639 1.214 3.556 7.981 1.533 1.129 9.811 2.513 19.01 3.901 17.9 4.779 10.51 36.93 53.49 17.99 10.2 78.91 23.34 51.24","zeroPointEnergy":0.367072,"finalEnergy":-1115.125987,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C29H46/c1-2-7-19-13-23-17-27-24(15-22(23)12-18(19)6-1)14-21-9-5-11-26-25-10-4-3-8-20(25)16-28(27)29(21)26/h18-29H,1-17H2\n \n 365.44644\n -1115.125987\n 0.367072\n C29H17\n 0\n Cs\n B3LYP\n 6\n 0\n 3\n 8\n 0\n \n \n 1\n 5.399695\n -2.724943\n 0.000000\n 6\n \n \n 2\n 4.515355\n -1.600903\n 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\n\n"},{"idBenzenoid":55,"inchi":"1S/C37H58/c1-2-8-23-16-29-21-33-26(17-28(29)15-22(23)7-1)13-14-27-19-30-18-24-9-3-5-11-31(24)37-32-12-6-4-10-25(32)20-34(35(27)33)36(30)37/h22-37H,1-21H2","smiles":"C1CCC2CC3CC4C(CCC5CC6CC7CCCCC7C7C8CCCCC8CC(C54)C67)CC3CC2C1","selfies":"[C][C][C][C][C][C][C][C][C][Branch2][Ring2][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Branch2][C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C][Ring2][Ring1][Ring1][Ring1][O][C][C][Ring2][Ring1][=N][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"3-9-12-19-21-27-28-29-30","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5714,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne 4_3 4_4\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 4_0 5_1 5_2 4_3 3_2 3_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \n","geometry":"C -4.820115 0.813951 0.000000 \nC -3.541515 0.309101 0.000000 \nC -4.977615 2.214281 0.000000 \nC -2.397855 1.163061 0.000000 \nC -3.880135 3.059881 0.000000 \nC -2.529145 2.593831 0.000000 \nC -1.291765 3.390641 0.000000 \nC -1.137325 0.537331 0.000000 \nC -2.371695 5.758461 0.000000 \nC -1.252075 4.874811 0.000000 \nC -2.259805 7.141631 0.000000 \nC 0.024835 5.553451 0.000000 \nC -0.034715 2.679021 0.000000 \nC -1.000825 7.773151 0.000000 \nC 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600.0\n 1.335\n A\n \n \n 606.0\n 5.72\n A\n \n \n 617.0\n 0.0694\n A\n \n \n 622.0\n 3.996\n A\n \n \n 633.0\n 0.4942\n A\n \n \n 640.0\n 12.83\n A\n \n \n 657.0\n 1.768\n A\n \n \n 670.0\n 1.229\n A\n \n \n 708.0\n 0.5028\n A\n \n \n 715.0\n 0.8207\n A\n \n \n 729.0\n 2.855\n A\n \n \n 733.0\n 8.651\n A\n \n \n 741.0\n 31.34\n A\n \n \n 745.0\n 32.6\n A\n \n \n 745.0\n 10.23\n A\n \n \n 747.0\n 9.544\n A\n \n \n 755.0\n 14.46\n A\n \n \n 757.0\n 2.258\n A\n \n \n 763.0\n 1.494\n A\n \n \n 768.0\n 6.972\n A\n \n \n 783.0\n 7.133\n A\n \n \n 795.0\n 24.83\n A\n \n \n 812.0\n 1.907\n A\n \n \n 822.0\n 0.7777\n A\n \n \n 829.0\n 1.541\n A\n \n \n 835.0\n 0.38\n A\n \n \n 839.0\n 0.2213\n A\n \n \n 853.0\n 3.514\n A\n \n \n 856.0\n 10.42\n A\n \n \n 865.0\n 1.094\n A\n \n \n 874.0\n 2.229\n A\n \n \n 879.0\n 1.446\n A\n \n \n 886.0\n 20.46\n A\n \n \n 898.0\n 70.62\n A\n \n \n 904.0\n 19.04\n A\n \n \n 911.0\n 24.28\n A\n \n \n 915.0\n 1.097\n A\n \n \n 940.0\n 2.068\n A\n \n \n 942.0\n 3.199\n A\n \n \n 950.0\n 6.521\n A\n \n \n 954.0\n 4.867\n A\n \n \n 964.0\n 0.0104\n A\n \n \n 968.0\n 0.7086\n A\n \n \n 979.0\n 0.4853\n A\n \n \n 984.0\n 0.0137\n A\n \n \n 998.0\n 1.288\n A\n \n \n 1003.0\n 2.484\n A\n \n \n 1011.0\n 1.938\n A\n \n \n 1025.0\n 3.347\n A\n \n \n 1042.0\n 2.653\n A\n \n \n 1067.0\n 1.198\n A\n \n \n 1101.0\n 0.723\n A\n \n \n 1115.0\n 4.645\n A\n \n \n 1116.0\n 0.8023\n A\n \n \n 1137.0\n 1.527\n A\n \n \n 1145.0\n 0.9647\n A\n \n \n 1155.0\n 1.056\n A\n \n \n 1162.0\n 0.7183\n A\n \n \n 1163.0\n 0.0807\n A\n \n \n 1169.0\n 0.8681\n A\n \n \n 1182.0\n 0.5692\n A\n \n \n 1186.0\n 2.445\n A\n \n \n 1190.0\n 0.1951\n A\n \n \n 1197.0\n 1.454\n A\n \n \n 1202.0\n 1.281\n A\n \n \n 1210.0\n 0.2914\n A\n \n \n 1220.0\n 0.7147\n A\n \n \n 1249.0\n 3.846\n A\n \n \n 1258.0\n 5.755\n A\n \n \n 1269.0\n 3.649\n A\n \n \n 1277.0\n 4.385\n A\n \n \n 1279.0\n 0.2826\n A\n \n \n 1290.0\n 0.5328\n A\n \n \n 1302.0\n 0.8393\n A\n \n \n 1309.0\n 2.274\n A\n \n \n 1314.0\n 3.339\n A\n \n \n 1326.0\n 10.45\n A\n \n \n 1330.0\n 1.008\n A\n \n \n 1340.0\n 0.9691\n A\n \n \n 1345.0\n 0.0999\n A\n \n \n 1352.0\n 1.408\n A\n \n \n 1372.0\n 7.95\n A\n \n \n 1374.0\n 1.364\n A\n \n \n 1380.0\n 0.7422\n A\n \n \n 1393.0\n 5.093\n A\n \n \n 1405.0\n 0.4506\n A\n \n \n 1411.0\n 5.925\n A\n \n \n 1420.0\n 1.785\n A\n \n \n 1423.0\n 6.42\n A\n \n \n 1439.0\n 2.416\n A\n \n \n 1453.0\n 1.387\n A\n \n \n 1467.0\n 11.46\n A\n \n \n 1471.0\n 15.83\n A\n \n \n 1487.0\n 1.478\n A\n \n \n 1493.0\n 2.173\n A\n \n \n 1503.0\n 5.521\n A\n \n \n 1524.0\n 3.937\n A\n \n \n 1524.0\n 1.163\n A\n \n \n 1529.0\n 0.3301\n A\n \n \n 1535.0\n 7.64\n A\n \n \n 1555.0\n 0.5196\n A\n \n \n 1579.0\n 5.382\n A\n \n \n 1581.0\n 2.015\n A\n \n \n 1584.0\n 0.5773\n A\n \n \n 1596.0\n 0.1721\n A\n \n \n 1606.0\n 4.529\n A\n \n \n 3044.0\n 0.6469\n A\n \n \n 3046.0\n 13.97\n A\n \n \n 3048.0\n 2.634\n A\n \n \n 3049.0\n 5.63\n A\n \n \n 3049.0\n 13.77\n A\n \n \n 3049.0\n 5.341\n A\n \n \n 3050.0\n 1.593\n A\n \n \n 3051.0\n 0.5247\n A\n \n \n 3053.0\n 4.332\n A\n \n \n 3055.0\n 22.02\n A\n \n \n 3063.0\n 14.28\n A\n \n \n 3063.0\n 16.41\n A\n \n \n 3068.0\n 34.79\n A\n \n \n 3071.0\n 53.95\n A\n \n \n 3080.0\n 56.75\n A\n \n \n 3081.0\n 57.53\n A\n \n \n 3083.0\n 73.55\n A\n \n \n 3092.0\n 7.241\n A\n \n \n 3105.0\n 4.451\n A\n \n \n 3105.0\n 0.3966\n A\n \n \n 3121.0\n 18.39\n A\n \n \n \n \n\n"},{"idBenzenoid":56,"inchi":"1S/C33H52/c1-3-10-26-20(6-1)12-14-22-16-17-28-29(31(22)26)19-24-9-5-8-23-18-25-15-13-21-7-2-4-11-27(21)32(25)33(28)30(23)24/h20-33H,1-19H2","smiles":"C1CCC2C(C1)CCC1CCC3C(CC4CCCC5CC6CCC7CCCCC7C6C3C54)C12","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][Branch2][Ring1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C][Ring1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2][Ring2][Ring1][=C]","label":"2-9-11-12-19-20-22-31","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -3_10 -2_11\ne -1_10 -2_11\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -1.905201 5.427993 0.207391 \nC -1.435187 4.127613 0.304291 \nC -3.271184 5.683168 -0.034985 \nC -2.295917 3.000939 0.157811 \nC -4.153358 4.620353 -0.090064 \nC -3.704072 3.281209 0.046586 \nC -4.654678 2.217563 0.162272 \nC -1.857324 1.608186 0.218159 \nC -4.238213 0.953112 0.461385 \nC 0.526480 1.991105 -0.505136 \nC 1.885946 1.632491 -0.467752 \nC -0.481330 1.152308 0.016115 \nC 2.910549 2.568693 -0.789853 \nC 2.252387 0.299319 -0.076566 \nC 4.256608 2.240700 -0.631050 \nC -2.844413 0.628477 0.511353 \nC -0.124537 -0.218262 0.312713 \nC -2.441638 -0.685756 0.894654 \nC 3.646477 -0.020251 0.089293 \nC 1.240182 -0.684106 0.118507 \nC 4.627412 0.975929 -0.172053 \nC 3.979600 -1.311063 0.534620 \nC -1.128760 -1.070614 0.859780 \nC 1.660975 -2.076184 0.179043 \nC 3.020266 -2.338959 0.562143 \nC 0.853948 -3.225808 -0.217027 \nC 3.414358 -3.677319 0.921370 \nC -0.288661 -3.120107 -1.058867 \nC -1.017235 -4.235509 -1.438632 \nC 1.289480 -4.547934 0.135050 \nC -0.640461 -5.522384 -0.997010 \nC 2.561909 -4.729308 0.776063 \nC 0.504301 -5.669359 -0.232453 \nH -1.216390 6.256117 0.341719 \nH -0.397284 3.976859 0.563150 \nH -3.628880 6.703043 -0.131336 \nH -5.219308 4.796080 -0.204980 \nH -5.711285 2.452146 0.074106 \nH -4.956130 0.158524 0.641848 \nH 0.271386 2.950463 -0.930427 \nH 2.623540 3.559450 -1.128962 \nH 5.020782 2.978294 -0.854466 \nH -3.202604 -1.373744 1.251038 \nH 5.674706 0.729014 -0.027407 \nH 5.010354 -1.542841 0.787873 \nH -0.851281 -2.049557 1.222625 \nH -0.583826 -2.146910 -1.427331 \nH 4.419658 -3.824753 1.304944 \nH -1.876901 -4.117754 -2.090610 \nH -1.225502 -6.390373 -1.283220 \nH 2.860257 -5.732864 1.064471 \nH 0.839996 -6.657433 0.069813 \n","weight":415.50528,"diameter":6,"frequencies":"26.0 45.0 66.0 68.0 90.0 100.0 131.0 145.0 169.0 193.0 205.0 218.0 250.0 264.0 289.0 305.0 316.0 333.0 345.0 371.0 396.0 416.0 422.0 427.0 445.0 460.0 492.0 507.0 517.0 517.0 525.0 527.0 537.0 544.0 566.0 579.0 584.0 597.0 611.0 615.0 641.0 652.0 659.0 684.0 707.0 722.0 726.0 741.0 745.0 749.0 755.0 758.0 777.0 784.0 788.0 798.0 804.0 808.0 822.0 841.0 844.0 853.0 867.0 870.0 877.0 900.0 903.0 920.0 947.0 953.0 958.0 964.0 964.0 975.0 983.0 987.0 991.0 998.0 1035.0 1041.0 1056.0 1061.0 1071.0 1116.0 1134.0 1147.0 1154.0 1156.0 1160.0 1162.0 1175.0 1181.0 1185.0 1191.0 1200.0 1212.0 1224.0 1227.0 1240.0 1263.0 1275.0 1289.0 1297.0 1313.0 1317.0 1323.0 1334.0 1337.0 1352.0 1366.0 1378.0 1397.0 1403.0 1412.0 1422.0 1428.0 1442.0 1459.0 1478.0 1482.0 1492.0 1506.0 1512.0 1519.0 1520.0 1533.0 1562.0 1584.0 1586.0 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4.021 3.547 6.418 10.02 13.21 20.87 4.774 60.37 39.09 63.62 54.77 45.12 6.501 3.272 5.724 5.14","zeroPointEnergy":0.415082,"finalEnergy":-1268.710311,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-3-10-26-20(6-1)12-14-22-16-17-28-29(31(22)26)19-24-9-5-8-23-18-25-15-13-21-7-2-4-11-27(21)32(25)33(28)30(23)24/h20-33H,1-19H2\n \n 415.50528\n -1268.710311\n 0.415082\n C33H19\n 0\n C1\n B3LYP\n 2\n 6\n 3\n 8\n 0\n \n \n 1\n -1.905201\n 5.427993\n 0.207391\n 6\n \n \n 2\n -1.435187\n 4.127613\n 0.304291\n 6\n \n \n 3\n -3.271184\n 5.683168\n -0.034985\n 6\n \n \n 4\n -2.295917\n 3.000939\n 0.157811\n 6\n \n \n 5\n -4.153358\n 4.620353\n -0.090064\n 6\n \n \n 6\n -3.704072\n 3.281209\n 0.046586\n 6\n \n \n 7\n -4.654678\n 2.217563\n 0.162272\n 6\n \n \n 8\n -1.857324\n 1.608186\n 0.218159\n 6\n \n \n 9\n -4.238213\n 0.953112\n 0.461385\n 6\n \n \n 10\n 0.526480\n 1.991105\n -0.505136\n 6\n \n \n 11\n 1.885946\n 1.632491\n -0.467752\n 6\n \n \n 12\n -0.481330\n 1.152308\n 0.016115\n 6\n \n \n 13\n 2.910549\n 2.568693\n -0.789853\n 6\n \n \n 14\n 2.252387\n 0.299319\n -0.076566\n 6\n \n \n 15\n 4.256608\n 2.240700\n -0.631050\n 6\n \n \n 16\n -2.844413\n 0.628477\n 0.511353\n 6\n \n \n 17\n -0.124537\n -0.218262\n 0.312713\n 6\n \n \n 18\n -2.441638\n -0.685756\n 0.894654\n 6\n \n \n 19\n 3.646477\n -0.020251\n 0.089293\n 6\n \n \n 20\n 1.240182\n -0.684106\n 0.118507\n 6\n \n \n 21\n 4.627412\n 0.975929\n -0.172053\n 6\n \n \n 22\n 3.979600\n -1.311063\n 0.534620\n 6\n \n \n 23\n -1.128760\n -1.070614\n 0.859780\n 6\n \n \n 24\n 1.660975\n -2.076184\n 0.179043\n 6\n \n \n 25\n 3.020266\n -2.338959\n 0.562143\n 6\n \n \n 26\n 0.853948\n -3.225808\n -0.217027\n 6\n \n \n 27\n 3.414358\n -3.677319\n 0.921370\n 6\n \n \n 28\n -0.288661\n -3.120107\n -1.058867\n 6\n \n \n 29\n -1.017235\n -4.235509\n -1.438632\n 6\n \n \n 30\n 1.289480\n -4.547934\n 0.135050\n 6\n \n \n 31\n -0.640461\n -5.522384\n -0.997010\n 6\n \n \n 32\n 2.561909\n -4.729308\n 0.776063\n 6\n \n \n 33\n 0.504301\n -5.669359\n -0.232453\n 6\n \n \n 34\n -1.216390\n 6.256117\n 0.341719\n 1\n \n \n 35\n -0.397284\n 3.976859\n 0.563150\n 1\n \n \n 36\n -3.628880\n 6.703043\n -0.131336\n 1\n \n \n 37\n -5.219308\n 4.796080\n -0.204980\n 1\n \n \n 38\n -5.711285\n 2.452146\n 0.074106\n 1\n \n \n 39\n -4.956130\n 0.158524\n 0.641848\n 1\n \n \n 40\n 0.271386\n 2.950463\n -0.930427\n 1\n \n \n 41\n 2.623540\n 3.559450\n -1.128962\n 1\n \n \n 42\n 5.020782\n 2.978294\n -0.854466\n 1\n \n \n 43\n -3.202604\n -1.373744\n 1.251038\n 1\n \n \n 44\n 5.674706\n 0.729014\n -0.027407\n 1\n \n \n 45\n 5.010354\n -1.542841\n 0.787873\n 1\n \n \n 46\n -0.851281\n -2.049557\n 1.222625\n 1\n \n \n 47\n -0.583826\n -2.146910\n -1.427331\n 1\n \n \n 48\n 4.419658\n -3.824753\n 1.304944\n 1\n \n \n 49\n -1.876901\n -4.117754\n -2.090610\n 1\n \n \n 50\n -1.225502\n -6.390373\n -1.283220\n 1\n \n \n 51\n 2.860257\n -5.732864\n 1.064471\n 1\n \n \n 52\n 0.839996\n -6.657433\n 0.069813\n 1\n \n \n \n \n 26.0\n 0.039\n A\n \n \n 45.0\n 0.0239\n A\n \n \n 66.0\n 0.4358\n A\n \n \n 68.0\n 0.299\n A\n \n \n 90.0\n 0.009\n A\n \n \n 100.0\n 0.0959\n A\n \n \n 131.0\n 1.189\n A\n \n \n 145.0\n 0.0588\n A\n \n \n 169.0\n 0.1428\n A\n \n \n 193.0\n 0.9716\n A\n \n \n 205.0\n 0.6973\n A\n \n \n 218.0\n 1.876\n A\n \n \n 250.0\n 0.5731\n A\n \n \n 264.0\n 0.7354\n A\n \n \n 289.0\n 1.43\n A\n \n \n 305.0\n 0.4891\n A\n \n \n 316.0\n 1.146\n A\n \n \n 333.0\n 2.484\n A\n \n \n 345.0\n 0.7405\n A\n \n \n 371.0\n 0.1692\n A\n \n \n 396.0\n 1.606\n A\n \n \n 416.0\n 2.144\n A\n \n \n 422.0\n 1.633\n A\n \n \n 427.0\n 2.574\n A\n \n \n 445.0\n 0.7679\n A\n \n \n 460.0\n 1.189\n A\n \n \n 492.0\n 2.873\n A\n \n \n 507.0\n 0.3172\n A\n \n \n 517.0\n 1.539\n A\n \n \n 517.0\n 1.162\n A\n \n \n 525.0\n 7.286\n A\n \n \n 527.0\n 1.885\n A\n \n \n 537.0\n 1.125\n A\n \n \n 544.0\n 8.563\n A\n \n \n 566.0\n 3.101\n A\n \n \n 579.0\n 0.7169\n A\n \n \n 584.0\n 2.445\n A\n \n \n 597.0\n 3.232\n A\n \n \n 611.0\n 2.545\n A\n \n \n 615.0\n 0.5903\n A\n \n \n 641.0\n 16.33\n A\n \n \n 652.0\n 13.53\n A\n \n \n 659.0\n 3.454\n A\n \n \n 684.0\n 1.301\n A\n \n \n 707.0\n 2.231\n A\n \n \n 722.0\n 0.5113\n A\n \n \n 726.0\n 5.707\n A\n \n \n 741.0\n 2.852\n A\n \n \n 745.0\n 12.56\n A\n \n \n 749.0\n 8.603\n A\n \n \n 755.0\n 69.79\n A\n \n \n 758.0\n 1.199\n A\n \n \n 777.0\n 3.632\n A\n \n \n 784.0\n 5.399\n A\n \n \n 788.0\n 15.63\n A\n \n \n 798.0\n 13.34\n A\n \n \n 804.0\n 11.83\n A\n \n \n 808.0\n 1.18\n A\n \n \n 822.0\n 1.251\n A\n \n \n 841.0\n 23.25\n A\n \n \n 844.0\n 49.34\n A\n \n \n 853.0\n 2.821\n A\n \n \n 867.0\n 6.403\n A\n \n \n 870.0\n 3.258\n A\n \n \n 877.0\n 38.45\n A\n \n \n 900.0\n 5.197\n A\n \n \n 903.0\n 18.09\n A\n \n \n 920.0\n 0.2975\n A\n \n \n 947.0\n 3.124\n A\n \n \n 953.0\n 1.527\n A\n \n \n 958.0\n 0.7767\n A\n \n \n 964.0\n 0.5391\n A\n \n \n 964.0\n 0.4622\n A\n \n \n 975.0\n 0.1879\n A\n \n \n 983.0\n 0.4545\n A\n \n \n 987.0\n 1.509\n A\n \n \n 991.0\n 0.7953\n A\n \n \n 998.0\n 0.7698\n A\n \n \n 1035.0\n 3.748\n A\n \n \n 1041.0\n 5.322\n A\n \n \n 1056.0\n 0.3892\n A\n \n \n 1061.0\n 0.9812\n A\n \n \n 1071.0\n 1.836\n A\n \n \n 1116.0\n 1.519\n A\n \n \n 1134.0\n 0.7603\n A\n \n \n 1147.0\n 1.144\n A\n \n \n 1154.0\n 6.508\n A\n \n \n 1156.0\n 0.0931\n A\n \n \n 1160.0\n 1.458\n A\n \n \n 1162.0\n 0.9289\n A\n \n \n 1175.0\n 3.985\n A\n \n \n 1181.0\n 3.127\n A\n \n \n 1185.0\n 1.736\n A\n \n \n 1191.0\n 1.526\n A\n \n \n 1200.0\n 1.777\n A\n \n \n 1212.0\n 1.241\n A\n \n \n 1224.0\n 1.464\n A\n \n \n 1227.0\n 5.138\n A\n \n \n 1240.0\n 4.156\n A\n \n \n 1263.0\n 1.614\n A\n \n \n 1275.0\n 1.29\n A\n \n \n 1289.0\n 2.664\n A\n \n \n 1297.0\n 0.2292\n A\n \n \n 1313.0\n 1.306\n A\n \n \n 1317.0\n 0.6395\n A\n \n \n 1323.0\n 1.051\n A\n \n \n 1334.0\n 0.2591\n A\n \n \n 1337.0\n 2.132\n A\n \n \n 1352.0\n 0.2663\n A\n \n \n 1366.0\n 1.064\n A\n \n \n 1378.0\n 0.9342\n A\n \n \n 1397.0\n 6.385\n A\n \n \n 1403.0\n 1.739\n A\n \n \n 1412.0\n 2.972\n A\n \n \n 1422.0\n 4.319\n A\n \n \n 1428.0\n 2.931\n A\n \n \n 1442.0\n 7.535\n A\n \n \n 1459.0\n 3.443\n A\n \n \n 1478.0\n 2.929\n A\n \n \n 1482.0\n 11.61\n A\n \n \n 1492.0\n 1.728\n A\n \n \n 1506.0\n 2.606\n A\n \n \n 1512.0\n 1.242\n A\n \n \n 1519.0\n 4.613\n A\n \n \n 1520.0\n 1.218\n A\n \n \n 1533.0\n 4.618\n A\n \n \n 1562.0\n 3.458\n A\n \n \n 1584.0\n 2.037\n A\n \n \n 1586.0\n 2.224\n A\n \n \n 1588.0\n 2.746\n A\n \n \n 1599.0\n 3.376\n A\n \n \n 3049.0\n 1.004\n A\n \n \n 3049.0\n 1.666\n A\n \n \n 3050.0\n 6.628\n A\n \n \n 3050.0\n 4.021\n A\n \n \n 3052.0\n 3.547\n A\n \n \n 3054.0\n 6.418\n A\n \n \n 3058.0\n 10.02\n A\n \n \n 3061.0\n 13.21\n A\n \n \n 3062.0\n 20.87\n A\n \n \n 3062.0\n 4.774\n A\n \n \n 3071.0\n 60.37\n A\n \n \n 3071.0\n 39.09\n A\n \n \n 3080.0\n 63.62\n A\n \n \n 3080.0\n 54.77\n A\n \n \n 3081.0\n 45.12\n A\n \n \n 3109.0\n 6.501\n A\n \n \n 3109.0\n 3.272\n A\n \n \n 3120.0\n 5.724\n A\n \n \n 3127.0\n 5.14\n A\n \n \n \n \n\n"},{"idBenzenoid":57,"inchi":"1S/C35H54/c1-2-11-29-25(10-1)28-13-5-8-21-14-15-24-18-23-16-17-26-27-12-4-7-20-6-3-9-22(31(20)27)19-30(26)33(23)35(29)34(24)32(21)28/h20-35H,1-19H2","smiles":"C1CC2CCCC3C4CCC5CC6CCC7CCCC8C9CCCCC9C(C5C4CC(C1)C23)C6C78","selfies":"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][C][Branch1][Branch1][C][Ring2][Ring1][S][C][Ring2][Ring1][#C][Ring2][Ring1][O][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Ring1][S]","label":"1-9-10-11-20-27-28-29-37","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.6842,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne 5_2 6_3\ne 4_3 4_4\ne 6_3 6_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 6_4 5_5\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 4_0 5_1 5_2 4_3 3_2 3_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 5_2 6_3 6_4 5_5 4_4 4_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \n","geometry":"C -2.427813 -3.141377 1.024682 \nC -2.458082 -1.804506 0.557792 \nC -1.355114 -3.633598 1.752470 \nC -3.664207 -1.243079 -0.054227 \nC -1.328323 -0.966240 0.796533 \nC -4.768290 -2.029295 -0.429535 \nC -3.755221 0.174429 -0.183901 \nC -5.958129 -1.444564 -0.871207 \nC -0.284411 -2.780180 2.072198 \nC -0.280849 -1.473899 1.607579 \nC -1.331716 0.431406 0.331659 \nC 2.983136 -2.239848 -1.386917 \nC 2.757609 -0.962082 -0.809451 \nC 4.281216 -2.720516 -1.578087 \nC 1.453524 -0.477454 -0.570390 \nC 3.884970 -0.152443 -0.439626 \nC 1.204751 0.782141 0.013360 \nC 5.383312 -1.952963 -1.206737 \nC 5.213235 -0.659043 -0.635526 \nC 6.317383 0.148740 -0.262163 \nC 3.676538 1.156410 0.096236 \nC 6.110004 1.412881 0.279173 \nC -4.992075 0.768265 -0.596893 \nC -2.602491 1.009163 0.045375 \nC -6.079091 -0.058204 -0.934212 \nC -5.097141 2.204133 -0.664261 \nC -0.163111 1.264705 0.247295 \nC -2.745218 2.436990 -0.059061 \nC 2.317157 1.657598 0.246713 \nC -0.348877 2.686362 0.313551 \nC 4.815613 1.916051 0.453603 \nC 2.061530 3.033329 0.529855 \nC -4.029449 3.000824 -0.387952 \nC -1.634262 3.241003 0.179802 \nC 0.789815 3.537613 0.497677 \nH -3.280930 -3.786515 0.853353 \nH -1.363450 -4.659180 2.107262 \nH -4.707521 -3.109690 -0.379840 \nH -6.793607 -2.076387 -1.154898 \nH 0.530654 -3.134003 2.695001 \nH 0.533959 -0.819471 1.884770 \nH 0.619977 -1.101621 -0.863500 \nH 2.127259 -2.845532 -1.668447 \nH 4.431220 -3.702142 -2.016373 \nH 6.390493 -2.330924 -1.354201 \nH 7.324049 -0.232600 -0.404215 \nH 6.960041 2.021387 0.571500 \nH -7.010331 0.398335 -1.256144 \nH -6.053525 2.635607 -0.944466 \nH 4.699028 2.900208 0.890170 \nH 2.890578 3.712201 0.685493 \nH -4.115267 4.082259 -0.437473 \nH -1.747129 4.321432 0.205305 \nH 0.618577 4.603884 0.611295 \n","weight":439.52676,"diameter":5,"frequencies":"29.0 36.0 52.0 70.0 89.0 107.0 139.0 152.0 163.0 186.0 205.0 209.0 226.0 256.0 264.0 296.0 302.0 335.0 344.0 358.0 386.0 402.0 405.0 428.0 441.0 451.0 463.0 474.0 480.0 488.0 517.0 522.0 525.0 536.0 540.0 551.0 564.0 579.0 591.0 597.0 619.0 626.0 629.0 642.0 652.0 654.0 667.0 700.0 737.0 745.0 748.0 751.0 754.0 758.0 761.0 781.0 787.0 788.0 799.0 803.0 812.0 817.0 827.0 846.0 849.0 864.0 875.0 883.0 889.0 899.0 911.0 931.0 946.0 947.0 952.0 958.0 962.0 965.0 974.0 983.0 993.0 1040.0 1042.0 1060.0 1066.0 1074.0 1084.0 1101.0 1116.0 1136.0 1149.0 1166.0 1169.0 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2.671 2.613 0.2149 0.9861 0.7204 2.451 2.952 3.194 0.4009 1.752 2.888 1.223 6.586 1.1 1.75 2.349 0.4197 0.5166 1.441 3.567 1.456 1.382 1.906 2.735 4.151 1.628 0.6079 2.374 2.119 4.571 2.559 11.94 2.61 0.7709 0.3072 1.717 7.321 0.399 8.36 2.105 1.455 8.091 6.837 5.172 9.592 1.954 7.487 1.763 0.1637 7.402 1.102 2.991 0.5978 7.723 3.168 1.564 1.824 19.47 3.24 12.01 15.82 60.02 74.93 9.769 44.49 11.01 4.003 49.24 41.91 0.3289 7.198","zeroPointEnergy":0.427884,"finalEnergy":-1344.939127,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-2-11-29-25(10-1)28-13-5-8-21-14-15-24-18-23-16-17-26-27-12-4-7-20-6-3-9-22(31(20)27)19-30(26)33(23)35(29)34(24)32(21)28/h20-35H,1-19H2\n \n 439.52676\n -1344.939127\n 0.427884\n C35H19\n 0\n C1\n B3LYP\n 2\n 4\n 9\n 4\n 0\n \n \n 1\n -2.427813\n -3.141377\n 1.024682\n 6\n \n \n 2\n -2.458082\n -1.804506\n 0.557792\n 6\n \n \n 3\n -1.355114\n -3.633598\n 1.752470\n 6\n \n \n 4\n -3.664207\n -1.243079\n -0.054227\n 6\n \n \n 5\n -1.328323\n -0.966240\n 0.796533\n 6\n \n \n 6\n -4.768290\n -2.029295\n -0.429535\n 6\n \n \n 7\n -3.755221\n 0.174429\n -0.183901\n 6\n \n \n 8\n -5.958129\n -1.444564\n -0.871207\n 6\n \n \n 9\n -0.284411\n -2.780180\n 2.072198\n 6\n \n \n 10\n -0.280849\n -1.473899\n 1.607579\n 6\n \n \n 11\n -1.331716\n 0.431406\n 0.331659\n 6\n \n \n 12\n 2.983136\n -2.239848\n -1.386917\n 6\n \n \n 13\n 2.757609\n -0.962082\n -0.809451\n 6\n \n \n 14\n 4.281216\n -2.720516\n -1.578087\n 6\n \n \n 15\n 1.453524\n -0.477454\n -0.570390\n 6\n \n \n 16\n 3.884970\n -0.152443\n -0.439626\n 6\n \n \n 17\n 1.204751\n 0.782141\n 0.013360\n 6\n \n \n 18\n 5.383312\n -1.952963\n -1.206737\n 6\n \n \n 19\n 5.213235\n -0.659043\n -0.635526\n 6\n \n \n 20\n 6.317383\n 0.148740\n -0.262163\n 6\n \n \n 21\n 3.676538\n 1.156410\n 0.096236\n 6\n \n \n 22\n 6.110004\n 1.412881\n 0.279173\n 6\n \n \n 23\n -4.992075\n 0.768265\n -0.596893\n 6\n \n \n 24\n -2.602491\n 1.009163\n 0.045375\n 6\n \n \n 25\n -6.079091\n -0.058204\n -0.934212\n 6\n \n \n 26\n -5.097141\n 2.204133\n -0.664261\n 6\n \n \n 27\n -0.163111\n 1.264705\n 0.247295\n 6\n \n \n 28\n -2.745218\n 2.436990\n -0.059061\n 6\n \n \n 29\n 2.317157\n 1.657598\n 0.246713\n 6\n \n \n 30\n -0.348877\n 2.686362\n 0.313551\n 6\n \n \n 31\n 4.815613\n 1.916051\n 0.453603\n 6\n \n \n 32\n 2.061530\n 3.033329\n 0.529855\n 6\n \n \n 33\n -4.029449\n 3.000824\n -0.387952\n 6\n \n \n 34\n -1.634262\n 3.241003\n 0.179802\n 6\n \n \n 35\n 0.789815\n 3.537613\n 0.497677\n 6\n \n \n 36\n -3.280930\n -3.786515\n 0.853353\n 1\n \n \n 37\n -1.363450\n -4.659180\n 2.107262\n 1\n \n \n 38\n -4.707521\n -3.109690\n -0.379840\n 1\n \n \n 39\n -6.793607\n -2.076387\n -1.154898\n 1\n \n \n 40\n 0.530654\n -3.134003\n 2.695001\n 1\n \n \n 41\n 0.533959\n -0.819471\n 1.884770\n 1\n \n \n 42\n 0.619977\n -1.101621\n -0.863500\n 1\n \n \n 43\n 2.127259\n -2.845532\n -1.668447\n 1\n \n \n 44\n 4.431220\n -3.702142\n -2.016373\n 1\n \n \n 45\n 6.390493\n -2.330924\n -1.354201\n 1\n \n \n 46\n 7.324049\n -0.232600\n -0.404215\n 1\n \n \n 47\n 6.960041\n 2.021387\n 0.571500\n 1\n \n \n 48\n -7.010331\n 0.398335\n -1.256144\n 1\n \n \n 49\n -6.053525\n 2.635607\n -0.944466\n 1\n \n \n 50\n 4.699028\n 2.900208\n 0.890170\n 1\n \n \n 51\n 2.890578\n 3.712201\n 0.685493\n 1\n \n \n 52\n -4.115267\n 4.082259\n -0.437473\n 1\n \n \n 53\n -1.747129\n 4.321432\n 0.205305\n 1\n \n \n 54\n 0.618577\n 4.603884\n 0.611295\n 1\n \n \n \n \n 29.0\n 0.0689\n A\n \n \n 36.0\n 0.0199\n A\n \n \n 52.0\n 0.0678\n A\n \n \n 70.0\n 0.1249\n A\n \n \n 89.0\n 0.3459\n A\n \n \n 107.0\n 1.008\n A\n \n \n 139.0\n 0.3137\n A\n \n \n 152.0\n 0.4966\n A\n \n \n 163.0\n 1.063\n A\n \n \n 186.0\n 0.5529\n A\n \n \n 205.0\n 0.0077\n A\n \n \n 209.0\n 1.314\n A\n \n \n 226.0\n 1.493\n A\n \n \n 256.0\n 1.238\n A\n \n \n 264.0\n 1.758\n A\n \n \n 296.0\n 0.7736\n A\n \n \n 302.0\n 0.0245\n A\n \n \n 335.0\n 1.287\n A\n \n \n 344.0\n 0.8669\n A\n \n \n 358.0\n 0.2658\n A\n \n \n 386.0\n 0.3105\n A\n \n \n 402.0\n 0.3637\n A\n \n \n 405.0\n 0.9699\n A\n \n \n 428.0\n 0.5404\n A\n \n \n 441.0\n 3.533\n A\n \n \n 451.0\n 0.2691\n A\n \n \n 463.0\n 0.2991\n A\n \n \n 474.0\n 0.4639\n A\n \n \n 480.0\n 1.352\n A\n \n \n 488.0\n 0.8396\n A\n \n \n 517.0\n 1.982\n A\n \n \n 522.0\n 0.4764\n A\n \n \n 525.0\n 0.5807\n A\n \n \n 536.0\n 2.648\n A\n \n \n 540.0\n 2.019\n A\n \n \n 551.0\n 0.5738\n A\n \n \n 564.0\n 4.436\n A\n \n \n 579.0\n 0.5174\n A\n \n \n 591.0\n 17.44\n A\n \n \n 597.0\n 2.154\n A\n \n \n 619.0\n 0.0833\n A\n \n \n 626.0\n 5.846\n A\n \n \n 629.0\n 1.042\n A\n \n \n 642.0\n 1.69\n A\n \n \n 652.0\n 0.2839\n A\n \n \n 654.0\n 0.7627\n A\n \n \n 667.0\n 7.503\n A\n \n \n 700.0\n 3.672\n A\n \n \n 737.0\n 7.385\n A\n \n \n 745.0\n 17.66\n A\n \n \n 748.0\n 24.23\n A\n \n \n 751.0\n 0.77\n A\n \n \n 754.0\n 9.03\n A\n \n \n 758.0\n 26.96\n A\n \n \n 761.0\n 22.26\n A\n \n \n 781.0\n 45.73\n A\n \n \n 787.0\n 8.204\n A\n \n \n 788.0\n 0.215\n A\n \n \n 799.0\n 13.16\n A\n \n \n 803.0\n 2.234\n A\n \n \n 812.0\n 1.617\n A\n \n \n 817.0\n 1.792\n A\n \n \n 827.0\n 27.05\n A\n \n \n 846.0\n 1.129\n A\n \n \n 849.0\n 12.96\n A\n \n \n 864.0\n 1.829\n A\n \n \n 875.0\n 24.14\n A\n \n \n 883.0\n 22.37\n A\n \n \n 889.0\n 10.42\n A\n \n \n 899.0\n 15.63\n A\n \n \n 911.0\n 4.726\n A\n \n \n 931.0\n 0.8991\n A\n \n \n 946.0\n 2.551\n A\n \n \n 947.0\n 1.275\n A\n \n \n 952.0\n 1.198\n A\n \n \n 958.0\n 0.1493\n A\n \n \n 962.0\n 1.825\n A\n \n \n 965.0\n 0.7717\n A\n \n \n 974.0\n 0.4174\n A\n \n \n 983.0\n 0.6192\n A\n \n \n 993.0\n 3.545\n A\n \n \n 1040.0\n 2.613\n A\n \n \n 1042.0\n 2.621\n A\n \n \n 1060.0\n 0.9401\n A\n \n \n 1066.0\n 0.4991\n A\n \n \n 1074.0\n 2.671\n A\n \n \n 1084.0\n 2.613\n A\n \n \n 1101.0\n 0.2149\n A\n \n \n 1116.0\n 0.9861\n A\n \n \n 1136.0\n 0.7204\n A\n \n \n 1149.0\n 2.451\n A\n \n \n 1166.0\n 2.952\n A\n \n \n 1169.0\n 3.194\n A\n \n \n 1171.0\n 0.4009\n A\n \n \n 1176.0\n 1.752\n A\n \n \n 1185.0\n 2.888\n A\n \n \n 1193.0\n 1.223\n A\n \n \n 1195.0\n 6.586\n A\n \n \n 1214.0\n 1.1\n A\n \n \n 1216.0\n 1.75\n A\n \n \n 1228.0\n 2.349\n A\n \n \n 1237.0\n 0.4197\n A\n \n \n 1253.0\n 0.5166\n A\n \n \n 1260.0\n 1.441\n A\n \n \n 1277.0\n 3.567\n A\n \n \n 1289.0\n 1.456\n A\n \n \n 1297.0\n 1.382\n A\n \n \n 1303.0\n 1.906\n A\n \n \n 1317.0\n 2.735\n A\n \n \n 1321.0\n 4.151\n A\n \n \n 1331.0\n 1.628\n A\n \n \n 1343.0\n 0.6079\n A\n \n \n 1348.0\n 2.374\n A\n \n \n 1354.0\n 2.119\n A\n \n \n 1380.0\n 4.571\n A\n \n \n 1382.0\n 2.559\n A\n \n \n 1393.0\n 11.94\n A\n \n \n 1407.0\n 2.61\n A\n \n \n 1414.0\n 0.7709\n A\n \n \n 1427.0\n 0.3072\n A\n \n \n 1442.0\n 1.717\n A\n \n \n 1450.0\n 7.321\n A\n \n \n 1452.0\n 0.399\n A\n \n \n 1459.0\n 8.36\n A\n \n \n 1473.0\n 2.105\n A\n \n \n 1490.0\n 1.455\n A\n \n \n 1505.0\n 8.091\n A\n \n \n 1517.0\n 6.837\n A\n \n \n 1523.0\n 5.172\n A\n \n \n 1530.0\n 9.592\n A\n \n \n 1544.0\n 1.954\n A\n \n \n 1546.0\n 7.487\n A\n \n \n 1560.0\n 1.763\n A\n \n \n 1562.0\n 0.1637\n A\n \n \n 1580.0\n 7.402\n A\n \n \n 1585.0\n 1.102\n A\n \n \n 1602.0\n 2.991\n A\n \n \n 3049.0\n 0.5978\n A\n \n \n 3051.0\n 7.723\n A\n \n \n 3051.0\n 3.168\n A\n \n \n 3053.0\n 1.564\n A\n \n \n 3054.0\n 1.824\n A\n \n \n 3057.0\n 19.47\n A\n \n \n 3058.0\n 3.24\n A\n \n \n 3063.0\n 12.01\n A\n \n \n 3070.0\n 15.82\n A\n \n \n 3071.0\n 60.02\n A\n \n \n 3071.0\n 74.93\n A\n \n \n 3075.0\n 9.769\n A\n \n \n 3079.0\n 44.49\n A\n \n \n 3086.0\n 11.01\n A\n \n \n 3087.0\n 4.003\n A\n \n \n 3098.0\n 49.24\n A\n \n \n 3101.0\n 41.91\n A\n \n \n 3102.0\n 0.3289\n A\n \n \n 3114.0\n 7.198\n A\n \n \n \n \n\n"},{"idBenzenoid":58,"inchi":"1S/C34H20/c1-3-9-24-22(8-1)15-16-29-28(24)17-18-30-26-11-5-6-12-27(26)32-19-23-14-13-21-7-2-4-10-25(21)31(23)20-33(32)34(29)30/h1-20H","smiles":"c1ccc2c(c1)ccc1cc3c4ccccc4c4ccc5c6ccccc6ccc5c4c3cc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#C]","label":"2-12-18-19-21-29-30-40","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.6,"graphFile":"p DIMACS 34 41 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -1_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C 1.196631 -5.487091 -0.783598 \nC 1.249794 -4.077446 -0.640318 \nC 2.198881 -6.292601 -0.272297 \nC 0.230580 -3.234707 -1.189482 \nC 2.356550 -3.472470 0.032815 \nC 0.244637 -1.881648 -1.000673 \nC 3.291341 -5.703168 0.400039 \nC 3.368407 -4.326579 0.544148 \nC 2.403471 -2.021242 0.163265 \nC -3.912983 -0.706738 0.465902 \nC -5.192418 -1.218464 0.633924 \nC -3.695024 0.675541 0.246771 \nC -6.313441 -0.365551 0.585365 \nC 1.294040 -1.226532 -0.260982 \nC 3.549542 -1.353675 0.667353 \nC 1.306603 0.204015 -0.042141 \nC 3.631506 0.018936 0.662944 \nC 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\nH -3.295116 4.553591 -0.363481 \nH -0.893791 4.304881 -0.333210 \nH 4.807410 2.348862 0.530469 \nH 0.882826 5.068469 -0.757108 \nH 5.059947 4.748549 0.145051 \nH 3.085474 6.121597 -0.534857 \n","weight":428.52396,"diameter":6,"frequencies":"26.0 37.0 41.0 55.0 73.0 89.0 106.0 117.0 147.0 163.0 194.0 206.0 223.0 232.0 242.0 271.0 297.0 319.0 325.0 348.0 397.0 403.0 418.0 427.0 438.0 457.0 475.0 481.0 483.0 496.0 502.0 518.0 529.0 535.0 543.0 552.0 557.0 583.0 588.0 616.0 632.0 636.0 645.0 671.0 673.0 701.0 714.0 723.0 727.0 744.0 749.0 754.0 759.0 763.0 772.0 779.0 793.0 803.0 810.0 817.0 832.0 857.0 862.0 868.0 870.0 872.0 888.0 892.0 909.0 915.0 930.0 937.0 941.0 947.0 968.0 977.0 980.0 983.0 994.0 996.0 1024.0 1035.0 1040.0 1048.0 1058.0 1081.0 1099.0 1123.0 1144.0 1148.0 1162.0 1167.0 1168.0 1176.0 1189.0 1196.0 1202.0 1210.0 1221.0 1225.0 1243.0 1255.0 1258.0 1276.0 1285.0 1295.0 1310.0 1315.0 1326.0 1331.0 1335.0 1338.0 1356.0 1366.0 1394.0 1416.0 1417.0 1422.0 1430.0 1436.0 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3.213 3.211 2.485 11.65 13.59 22.44 14.56 3.598 22.47 2.918 0.8366 3.51 0.1123 0.083 1.701 3.009 0.3548 2.169 0.0082 0.0491 1.303 1.149 0.8801 4.307 8.769 0.6602 7.071 15.21 29.74 50.07 16.96 41.98 6.795 19.51 23.89 30.75 20.29 21.98 8.853 53.42 5.183","zeroPointEnergy":0.434222,"finalEnergy":-1307.453628,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H20/c1-3-9-24-22(8-1)15-16-29-28(24)17-18-30-26-11-5-6-12-27(26)32-19-23-14-13-21-7-2-4-10-25(21)31(23)20-33(32)34(29)30/h1-20H\n \n 428.52396\n -1307.453628\n 0.434222\n C34H20\n 0\n C1\n B3LYP\n 2\n 6\n 0\n 12\n 0\n \n \n 1\n 1.196631\n -5.487091\n -0.783598\n 6\n \n \n 2\n 1.249794\n -4.077446\n -0.640318\n 6\n \n \n 3\n 2.198881\n -6.292601\n -0.272297\n 6\n \n \n 4\n 0.230580\n -3.234707\n -1.189482\n 6\n \n \n 5\n 2.356550\n -3.472470\n 0.032815\n 6\n \n \n 6\n 0.244637\n -1.881648\n -1.000673\n 6\n \n \n 7\n 3.291341\n -5.703168\n 0.400039\n 6\n \n \n 8\n 3.368407\n -4.326579\n 0.544148\n 6\n \n \n 9\n 2.403471\n -2.021242\n 0.163265\n 6\n \n \n 10\n -3.912983\n -0.706738\n 0.465902\n 6\n \n \n 11\n -5.192418\n -1.218464\n 0.633924\n 6\n \n \n 12\n -3.695024\n 0.675541\n 0.246771\n 6\n \n \n 13\n -6.313441\n -0.365551\n 0.585365\n 6\n \n \n 14\n 1.294040\n -1.226532\n -0.260982\n 6\n \n \n 15\n 3.549542\n -1.353675\n 0.667353\n 6\n \n \n 16\n 1.306603\n 0.204015\n -0.042141\n 6\n \n \n 17\n 3.631506\n 0.018936\n 0.662944\n 6\n \n \n 18\n -4.836429\n 1.536487\n 0.194748\n 6\n \n \n 19\n -2.364383\n 1.254104\n 0.063773\n 6\n \n \n 20\n -6.131766\n 0.990829\n 0.367138\n 6\n \n \n 21\n -4.658036\n 2.947689\n -0.033586\n 6\n \n \n 22\n -1.186346\n 0.490146\n 0.099877\n 6\n \n \n 23\n 0.094311\n 1.034069\n -0.095761\n 6\n \n \n 24\n -2.239033\n 2.663593\n -0.151590\n 6\n \n \n 25\n 2.532785\n 0.833579\n 0.278576\n 6\n \n \n 26\n 0.213631\n 2.460892\n -0.215663\n 6\n \n \n 27\n 2.671360\n 2.291075\n 0.154487\n 6\n \n \n 28\n -3.417984\n 3.487197\n -0.197748\n 6\n \n \n 29\n -0.956214\n 3.225313\n -0.259703\n 6\n \n \n 30\n 1.541198\n 3.083218\n -0.194502\n 6\n \n \n 31\n 3.928892\n 2.928752\n 0.277781\n 6\n \n \n 32\n 1.725644\n 4.461221\n -0.449866\n 6\n \n \n 33\n 4.081310\n 4.289682\n 0.048439\n 6\n \n \n 34\n 2.971621\n 5.061862\n -0.330987\n 6\n \n \n 35\n 0.349437\n -5.925395\n -1.303601\n 1\n \n \n 36\n 2.147564\n -7.370799\n -0.384017\n 1\n \n \n 37\n -0.555495\n -3.692903\n -1.782899\n 1\n \n \n 38\n -0.515768\n -1.277090\n -1.476307\n 1\n \n \n 39\n 4.075824\n -6.331868\n 0.809115\n 1\n \n \n 40\n 4.214991\n -3.907438\n 1.074608\n 1\n \n \n 41\n -3.071642\n -1.389089\n 0.502588\n 1\n \n \n 42\n -5.328894\n -2.281931\n 0.802480\n 1\n \n \n 43\n -7.311510\n -0.770786\n 0.716716\n 1\n \n \n 44\n 4.405488\n -1.923914\n 1.005892\n 1\n \n \n 45\n 4.555021\n 0.480046\n 0.988574\n 1\n \n \n 46\n -6.987464\n 1.658923\n 0.324952\n 1\n \n \n 47\n -5.543107\n 3.576275\n -0.069424\n 1\n \n \n 48\n -1.259873\n -0.560267\n 0.336015\n 1\n \n \n 49\n -3.295116\n 4.553591\n -0.363481\n 1\n \n \n 50\n -0.893791\n 4.304881\n -0.333210\n 1\n \n \n 51\n 4.807410\n 2.348862\n 0.530469\n 1\n \n \n 52\n 0.882826\n 5.068469\n -0.757108\n 1\n \n \n 53\n 5.059947\n 4.748549\n 0.145051\n 1\n \n \n 54\n 3.085474\n 6.121597\n -0.534857\n 1\n \n \n \n \n 26.0\n 0.0093\n A\n \n \n 37.0\n 0.1203\n A\n \n \n 41.0\n 0.1899\n A\n \n \n 55.0\n 0.2034\n A\n \n \n 73.0\n 0.0086\n A\n \n \n 89.0\n 0.0709\n A\n \n \n 106.0\n 0.1774\n A\n \n \n 117.0\n 0.3255\n A\n \n \n 147.0\n 0.5076\n A\n \n \n 163.0\n 0.0208\n A\n \n \n 194.0\n 0.0925\n A\n \n \n 206.0\n 0.1076\n A\n \n \n 223.0\n 2.312\n A\n \n \n 232.0\n 1.812\n A\n \n \n 242.0\n 0.5385\n A\n \n \n 271.0\n 0.1972\n A\n \n \n 297.0\n 0.1757\n A\n \n \n 319.0\n 0.283\n A\n \n \n 325.0\n 0.6118\n A\n \n \n 348.0\n 0.408\n A\n \n \n 397.0\n 1.15\n A\n \n \n 403.0\n 0.5377\n A\n \n \n 418.0\n 7.567\n A\n \n \n 427.0\n 3.432\n A\n \n \n 438.0\n 2.413\n A\n \n \n 457.0\n 1.259\n A\n \n \n 475.0\n 3.804\n A\n \n \n 481.0\n 0.2162\n A\n \n \n 483.0\n 5.667\n A\n \n \n 496.0\n 3.852\n A\n \n \n 502.0\n 0.6782\n A\n \n \n 518.0\n 0.3036\n A\n \n \n 529.0\n 0.4635\n A\n \n \n 535.0\n 0.8751\n A\n \n \n 543.0\n 5.182\n A\n \n \n 552.0\n 0.5583\n A\n \n \n 557.0\n 1.397\n A\n \n \n 583.0\n 2.115\n A\n \n \n 588.0\n 3.381\n A\n \n \n 616.0\n 3.561\n A\n \n \n 632.0\n 0.2854\n A\n \n \n 636.0\n 2.299\n A\n \n \n 645.0\n 2.218\n A\n \n \n 671.0\n 9.627\n A\n \n \n 673.0\n 3.817\n A\n \n \n 701.0\n 2.325\n A\n \n \n 714.0\n 1.473\n A\n \n \n 723.0\n 1.416\n A\n \n \n 727.0\n 0.4613\n A\n \n \n 744.0\n 8.923\n A\n \n \n 749.0\n 28.02\n A\n \n \n 754.0\n 104.1\n A\n \n \n 759.0\n 9.655\n A\n \n \n 763.0\n 5.585\n A\n \n \n 772.0\n 1.148\n A\n \n \n 779.0\n 6.417\n A\n \n \n 793.0\n 8.647\n A\n \n \n 803.0\n 8.384\n A\n \n \n 810.0\n 27.64\n A\n \n \n 817.0\n 17.6\n A\n \n \n 832.0\n 31.64\n A\n \n \n 857.0\n 3.972\n A\n \n \n 862.0\n 0.7191\n A\n \n \n 868.0\n 6.019\n A\n \n \n 870.0\n 6.22\n A\n \n \n 872.0\n 3.572\n A\n \n \n 888.0\n 31.84\n A\n \n \n 892.0\n 0.399\n A\n \n \n 909.0\n 2.882\n A\n \n \n 915.0\n 4.561\n A\n \n \n 930.0\n 0.7823\n A\n \n \n 937.0\n 4.29\n A\n \n \n 941.0\n 4.626\n A\n \n \n 947.0\n 0.2529\n A\n \n \n 968.0\n 0.0994\n A\n \n \n 977.0\n 0.0611\n A\n \n \n 980.0\n 0.1773\n A\n \n \n 983.0\n 0.0932\n A\n \n \n 994.0\n 0.2298\n A\n \n \n 996.0\n 1.351\n A\n \n \n 1024.0\n 5.854\n A\n \n \n 1035.0\n 2.084\n A\n \n \n 1040.0\n 0.8755\n A\n \n \n 1048.0\n 3.208\n A\n \n \n 1058.0\n 1.38\n A\n \n \n 1081.0\n 0.3091\n A\n \n \n 1099.0\n 0.7472\n A\n \n \n 1123.0\n 0.1121\n A\n \n \n 1144.0\n 1.923\n A\n \n \n 1148.0\n 0.1618\n A\n \n \n 1162.0\n 0.3705\n A\n \n \n 1167.0\n 2.423\n A\n \n \n 1168.0\n 0.5241\n A\n \n \n 1176.0\n 1.083\n A\n \n \n 1189.0\n 0.1059\n A\n \n \n 1196.0\n 1.403\n A\n \n \n 1202.0\n 5.633\n A\n \n \n 1210.0\n 1.324\n A\n \n \n 1221.0\n 1.137\n A\n \n \n 1225.0\n 3.738\n A\n \n \n 1243.0\n 2.537\n A\n \n \n 1255.0\n 1.551\n A\n \n \n 1258.0\n 10.98\n A\n \n \n 1276.0\n 0.5591\n A\n \n \n 1285.0\n 0.743\n A\n \n \n 1295.0\n 1.993\n A\n \n \n 1310.0\n 1.072\n A\n \n \n 1315.0\n 3.691\n A\n \n \n 1326.0\n 0.2992\n A\n \n \n 1331.0\n 2.118\n A\n \n \n 1335.0\n 1.56\n A\n \n \n 1338.0\n 2.941\n A\n \n \n 1356.0\n 9.244\n A\n \n \n 1366.0\n 3.518\n A\n \n \n 1394.0\n 0.8288\n A\n \n \n 1416.0\n 3.213\n A\n \n \n 1417.0\n 3.211\n A\n \n \n 1422.0\n 2.485\n A\n \n \n 1430.0\n 11.65\n A\n \n \n 1436.0\n 13.59\n A\n \n \n 1448.0\n 22.44\n A\n \n \n 1463.0\n 14.56\n A\n \n \n 1474.0\n 3.598\n A\n \n \n 1487.0\n 22.47\n A\n \n \n 1491.0\n 2.918\n A\n \n \n 1514.0\n 0.8366\n A\n \n \n 1534.0\n 3.51\n A\n \n \n 1539.0\n 0.1123\n A\n \n \n 1550.0\n 0.083\n A\n \n \n 1567.0\n 1.701\n A\n \n \n 1579.0\n 3.009\n A\n \n \n 1585.0\n 0.3548\n A\n \n \n 1587.0\n 2.169\n A\n \n \n 1594.0\n 0.0082\n A\n \n \n 1597.0\n 0.0491\n A\n \n \n 1599.0\n 1.303\n A\n \n \n 3047.0\n 1.149\n A\n \n \n 3049.0\n 0.8801\n A\n \n \n 3050.0\n 4.307\n A\n \n \n 3054.0\n 8.769\n A\n \n \n 3057.0\n 0.6602\n A\n \n \n 3060.0\n 7.071\n A\n \n \n 3061.0\n 15.21\n A\n \n \n 3068.0\n 29.74\n A\n \n \n 3070.0\n 50.07\n A\n \n \n 3074.0\n 16.96\n A\n \n \n 3076.0\n 41.98\n A\n \n \n 3077.0\n 6.795\n A\n \n \n 3081.0\n 19.51\n A\n \n \n 3088.0\n 23.89\n A\n \n \n 3089.0\n 30.75\n A\n \n \n 3094.0\n 20.29\n A\n \n \n 3098.0\n 21.98\n A\n \n \n 3103.0\n 8.853\n A\n \n \n 3108.0\n 53.42\n A\n \n \n 3128.0\n 5.183\n A\n \n \n \n \n\n"},{"idBenzenoid":59,"inchi":"1S/C33H52/c1-3-9-24-20(6-1)12-14-27-26(24)16-17-30-28(27)15-13-23-18-22-8-5-11-29-25-10-4-2-7-21(25)19-31(32(22)29)33(23)30/h20-33H,1-19H2","smiles":"C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCCC4C5CCCCC5CC(C34)C12","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][Ring1][=C][Ring1][#Branch2][C][Ring1][P][Ring2][Ring1][Branch1]","label":"1-9-10-19-29-30-40-41","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 1_9 1_10\ne 3_9 3_10\ne 1_10 0_11\ne 1_10 2_11\ne 0_11 0_12\ne 3_10 2_11\ne 2_11 2_12\ne 0_12 1_13\ne 2_12 1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 2_8 3_9 3_10 2_11 1_10 1_9 \nh 1_10 2_11 2_12 1_13 0_12 0_11 \n","geometry":"C 4.791353 -3.180545 -0.414481 \nC 3.443151 -2.827192 -0.169116 \nC 5.785583 -2.211020 -0.572708 \nC 2.417181 -3.833631 0.071834 \nC 3.096077 -1.439303 -0.120688 \nC 2.657893 -5.227975 0.008045 \nC 1.106452 -3.390503 0.438506 \nC 1.664512 -6.146825 0.313871 \nC 5.472215 -0.861362 -0.470720 \nC 4.135280 -0.450928 -0.237274 \nC 3.805029 0.909627 -0.057852 \nC 1.727580 -1.017301 0.096996 \nC 2.473186 1.342318 0.090075 \nC 0.109507 -4.353028 0.764959 \nC 0.800350 -2.003084 0.452912 \nC 0.379758 -5.706878 0.704749 \nC 1.394262 0.405320 0.033579 \nC 2.185358 2.732192 0.280204 \nC 0.046638 0.926506 -0.084604 \nC 0.901441 3.187619 0.378635 \nC -1.048174 0.138037 -0.562487 \nC -0.213734 2.311985 0.172765 \nC -2.324567 0.634148 -0.641619 \nC -1.573326 2.812352 0.161819 \nC -2.644846 1.959903 -0.229156 \nC -1.878609 4.165401 0.536439 \nC -4.011249 2.458805 -0.239069 \nC -3.158676 4.643673 0.522916 \nC -5.126383 1.655554 -0.598265 \nC -4.260580 3.817232 0.134878 \nC -6.413719 2.167976 -0.600027 \nC -5.587261 4.318996 0.125757 \nC -6.650669 3.512351 -0.237432 \nH 5.074209 -4.224560 -0.463551 \nH 6.809840 -2.519260 -0.756471 \nH 3.633641 -5.597067 -0.284724 \nH 1.876784 -7.209542 0.255939 \nH 6.245712 -0.104698 -0.560053 \nH 4.600783 1.649275 -0.053774 \nH -0.876581 -4.000486 1.053936 \nH -0.188816 -1.719365 0.786810 \nH -0.389889 -6.431272 0.950798 \nH 3.019872 3.422581 0.359980 \nH 0.735184 4.242942 0.550130 \nH -0.855296 -0.857273 -0.938018 \nH -3.098434 -0.002890 -1.051813 \nH -1.083626 4.825030 0.859069 \nH -3.361034 5.669156 0.818523 \nH -4.981062 0.617458 -0.871661 \nH -7.246476 1.530388 -0.879465 \nH -5.753731 5.353603 0.412419 \nH -7.662093 3.905560 -0.241516 \n","weight":415.50528,"diameter":6,"frequencies":"26.0 34.0 52.0 62.0 85.0 105.0 120.0 141.0 158.0 188.0 207.0 224.0 244.0 252.0 262.0 291.0 304.0 329.0 365.0 375.0 393.0 400.0 429.0 443.0 456.0 475.0 489.0 501.0 501.0 508.0 517.0 536.0 538.0 545.0 563.0 577.0 589.0 598.0 602.0 609.0 628.0 641.0 668.0 678.0 688.0 714.0 731.0 737.0 743.0 746.0 747.0 759.0 777.0 786.0 789.0 808.0 823.0 827.0 830.0 846.0 850.0 856.0 865.0 867.0 873.0 876.0 898.0 932.0 937.0 939.0 949.0 957.0 961.0 962.0 978.0 981.0 986.0 1023.0 1029.0 1031.0 1059.0 1062.0 1077.0 1116.0 1129.0 1139.0 1155.0 1163.0 1164.0 1169.0 1179.0 1187.0 1196.0 1204.0 1220.0 1222.0 1230.0 1246.0 1256.0 1263.0 1279.0 1296.0 1309.0 1316.0 1324.0 1338.0 1344.0 1347.0 1352.0 1367.0 1378.0 1399.0 1413.0 1419.0 1428.0 1435.0 1446.0 1463.0 1474.0 1495.0 1504.0 1515.0 1524.0 1530.0 1536.0 1540.0 1557.0 1580.0 1583.0 1588.0 1598.0 3049.0 3050.0 3051.0 3053.0 3055.0 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23.26 25.59 0.309 16.73 17.04 48.05 39.08 6.992","zeroPointEnergy":0.415437,"finalEnergy":-1268.734393,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-3-9-24-20(6-1)12-14-27-26(24)16-17-30-28(27)15-13-23-18-22-8-5-11-29-25-10-4-2-7-21(25)19-31(32(22)29)33(23)30/h20-33H,1-19H2\n \n 415.50528\n -1268.734393\n 0.415437\n C33H19\n 0\n C1\n B3LYP\n 2\n 6\n 3\n 8\n 0\n \n \n 1\n 4.791353\n -3.180545\n -0.414481\n 6\n \n \n 2\n 3.443151\n -2.827192\n -0.169116\n 6\n \n \n 3\n 5.785583\n -2.211020\n -0.572708\n 6\n \n \n 4\n 2.417181\n -3.833631\n 0.071834\n 6\n \n \n 5\n 3.096077\n -1.439303\n -0.120688\n 6\n \n \n 6\n 2.657893\n -5.227975\n 0.008045\n 6\n \n \n 7\n 1.106452\n -3.390503\n 0.438506\n 6\n \n \n 8\n 1.664512\n -6.146825\n 0.313871\n 6\n \n \n 9\n 5.472215\n -0.861362\n -0.470720\n 6\n \n \n 10\n 4.135280\n -0.450928\n -0.237274\n 6\n \n \n 11\n 3.805029\n 0.909627\n -0.057852\n 6\n \n \n 12\n 1.727580\n -1.017301\n 0.096996\n 6\n \n \n 13\n 2.473186\n 1.342318\n 0.090075\n 6\n \n \n 14\n 0.109507\n -4.353028\n 0.764959\n 6\n \n \n 15\n 0.800350\n -2.003084\n 0.452912\n 6\n \n \n 16\n 0.379758\n -5.706878\n 0.704749\n 6\n \n \n 17\n 1.394262\n 0.405320\n 0.033579\n 6\n \n \n 18\n 2.185358\n 2.732192\n 0.280204\n 6\n \n \n 19\n 0.046638\n 0.926506\n -0.084604\n 6\n \n \n 20\n 0.901441\n 3.187619\n 0.378635\n 6\n \n \n 21\n -1.048174\n 0.138037\n -0.562487\n 6\n \n \n 22\n -0.213734\n 2.311985\n 0.172765\n 6\n \n \n 23\n -2.324567\n 0.634148\n -0.641619\n 6\n \n \n 24\n -1.573326\n 2.812352\n 0.161819\n 6\n \n \n 25\n -2.644846\n 1.959903\n -0.229156\n 6\n \n \n 26\n -1.878609\n 4.165401\n 0.536439\n 6\n \n \n 27\n -4.011249\n 2.458805\n -0.239069\n 6\n \n \n 28\n -3.158676\n 4.643673\n 0.522916\n 6\n \n \n 29\n -5.126383\n 1.655554\n -0.598265\n 6\n \n \n 30\n -4.260580\n 3.817232\n 0.134878\n 6\n \n \n 31\n -6.413719\n 2.167976\n -0.600027\n 6\n \n \n 32\n -5.587261\n 4.318996\n 0.125757\n 6\n \n \n 33\n -6.650669\n 3.512351\n -0.237432\n 6\n \n \n 34\n 5.074209\n -4.224560\n -0.463551\n 1\n \n \n 35\n 6.809840\n -2.519260\n -0.756471\n 1\n \n \n 36\n 3.633641\n -5.597067\n -0.284724\n 1\n \n \n 37\n 1.876784\n -7.209542\n 0.255939\n 1\n \n \n 38\n 6.245712\n -0.104698\n -0.560053\n 1\n \n \n 39\n 4.600783\n 1.649275\n -0.053774\n 1\n \n \n 40\n -0.876581\n -4.000486\n 1.053936\n 1\n \n \n 41\n -0.188816\n -1.719365\n 0.786810\n 1\n \n \n 42\n -0.389889\n -6.431272\n 0.950798\n 1\n \n \n 43\n 3.019872\n 3.422581\n 0.359980\n 1\n \n \n 44\n 0.735184\n 4.242942\n 0.550130\n 1\n \n \n 45\n -0.855296\n -0.857273\n -0.938018\n 1\n \n \n 46\n -3.098434\n -0.002890\n -1.051813\n 1\n \n \n 47\n -1.083626\n 4.825030\n 0.859069\n 1\n \n \n 48\n -3.361034\n 5.669156\n 0.818523\n 1\n \n \n 49\n -4.981062\n 0.617458\n -0.871661\n 1\n \n \n 50\n -7.246476\n 1.530388\n -0.879465\n 1\n \n \n 51\n -5.753731\n 5.353603\n 0.412419\n 1\n \n \n 52\n -7.662093\n 3.905560\n -0.241516\n 1\n \n \n \n \n 26.0\n 0.0598\n A\n \n \n 34.0\n 0.0504\n A\n \n \n 52.0\n 0.0705\n A\n \n \n 62.0\n 0.2269\n A\n \n \n 85.0\n 0.0955\n A\n \n \n 105.0\n 0.656\n A\n \n \n 120.0\n 0.1527\n A\n \n \n 141.0\n 0.3149\n A\n \n \n 158.0\n 0.3618\n A\n \n \n 188.0\n 0.615\n A\n \n \n 207.0\n 0.5509\n A\n \n \n 224.0\n 1.162\n A\n \n \n 244.0\n 2.201\n A\n \n \n 252.0\n 2.321\n A\n \n \n 262.0\n 0.2132\n A\n \n \n 291.0\n 0.106\n A\n \n \n 304.0\n 0.233\n A\n \n \n 329.0\n 0.5153\n A\n \n \n 365.0\n 0.676\n A\n \n \n 375.0\n 1.488\n A\n \n \n 393.0\n 0.603\n A\n \n \n 400.0\n 0.8669\n A\n \n \n 429.0\n 4.046\n A\n \n \n 443.0\n 3.546\n A\n \n \n 456.0\n 0.7643\n A\n \n \n 475.0\n 1.688\n A\n \n \n 489.0\n 2.625\n A\n \n \n 501.0\n 8.159\n A\n \n \n 501.0\n 1.468\n A\n \n \n 508.0\n 1.583\n A\n \n \n 517.0\n 0.4828\n A\n \n \n 536.0\n 4.006\n A\n \n \n 538.0\n 5.722\n A\n \n \n 545.0\n 0.9461\n A\n \n \n 563.0\n 2.802\n A\n \n \n 577.0\n 1.68\n A\n \n \n 589.0\n 0.2451\n A\n \n \n 598.0\n 2.269\n A\n \n \n 602.0\n 2.565\n A\n \n \n 609.0\n 2.46\n A\n \n \n 628.0\n 3.726\n A\n \n \n 641.0\n 0.1305\n A\n \n \n 668.0\n 5.362\n A\n \n \n 678.0\n 5.71\n A\n \n \n 688.0\n 1.018\n A\n \n \n 714.0\n 5.045\n A\n \n \n 731.0\n 1.22\n A\n \n \n 737.0\n 12.85\n A\n \n \n 743.0\n 2.877\n A\n \n \n 746.0\n 16.14\n A\n \n \n 747.0\n 2.56\n A\n \n \n 759.0\n 111.6\n A\n \n \n 777.0\n 2.216\n A\n \n \n 786.0\n 6.09\n A\n \n \n 789.0\n 16.09\n A\n \n \n 808.0\n 28.0\n A\n \n \n 823.0\n 15.12\n A\n \n \n 827.0\n 0.785\n A\n \n \n 830.0\n 5.276\n A\n \n \n 846.0\n 44.58\n A\n \n \n 850.0\n 4.44\n A\n \n \n 856.0\n 1.677\n A\n \n \n 865.0\n 2.372\n A\n \n \n 867.0\n 5.107\n A\n \n \n 873.0\n 2.935\n A\n \n \n 876.0\n 11.84\n A\n \n \n 898.0\n 17.61\n A\n \n \n 932.0\n 0.2034\n A\n \n \n 937.0\n 3.213\n A\n \n \n 939.0\n 0.9893\n A\n \n \n 949.0\n 0.2508\n A\n \n \n 957.0\n 0.3744\n A\n \n \n 961.0\n 0.5579\n A\n \n \n 962.0\n 1.442\n A\n \n \n 978.0\n 0.0837\n A\n \n \n 981.0\n 0.6561\n A\n \n \n 986.0\n 0.8149\n A\n \n \n 1023.0\n 0.8502\n A\n \n \n 1029.0\n 4.162\n A\n \n \n 1031.0\n 3.002\n A\n \n \n 1059.0\n 0.8168\n A\n \n \n 1062.0\n 0.8438\n A\n \n \n 1077.0\n 0.8288\n A\n \n \n 1116.0\n 0.6108\n A\n \n \n 1129.0\n 0.206\n A\n \n \n 1139.0\n 0.8625\n A\n \n \n 1155.0\n 5.735\n A\n \n \n 1163.0\n 0.8177\n A\n \n \n 1164.0\n 0.0882\n A\n \n \n 1169.0\n 0.3098\n A\n \n \n 1179.0\n 1.398\n A\n \n \n 1187.0\n 2.049\n A\n \n \n 1196.0\n 3.818\n A\n \n \n 1204.0\n 1.926\n A\n \n \n 1220.0\n 1.757\n A\n \n \n 1222.0\n 0.7003\n A\n \n \n 1230.0\n 2.9\n A\n \n \n 1246.0\n 2.662\n A\n \n \n 1256.0\n 7.258\n A\n \n \n 1263.0\n 4.838\n A\n \n \n 1279.0\n 6.181\n A\n \n \n 1296.0\n 0.1701\n A\n \n \n 1309.0\n 0.2048\n A\n \n \n 1316.0\n 0.4157\n A\n \n \n 1324.0\n 0.3495\n A\n \n \n 1338.0\n 0.4095\n A\n \n \n 1344.0\n 2.312\n A\n \n \n 1347.0\n 2.178\n A\n \n \n 1352.0\n 0.1286\n A\n \n \n 1367.0\n 2.913\n A\n \n \n 1378.0\n 5.574\n A\n \n \n 1399.0\n 1.017\n A\n \n \n 1413.0\n 4.718\n A\n \n \n 1419.0\n 5.251\n A\n \n \n 1428.0\n 2.147\n A\n \n \n 1435.0\n 9.731\n A\n \n \n 1446.0\n 3.103\n A\n \n \n 1463.0\n 19.87\n A\n \n \n 1474.0\n 8.642\n A\n \n \n 1495.0\n 0.5112\n A\n \n \n 1504.0\n 1.817\n A\n \n \n 1515.0\n 3.264\n A\n \n \n 1524.0\n 2.956\n A\n \n \n 1530.0\n 3.482\n A\n \n \n 1536.0\n 1.324\n A\n \n \n 1540.0\n 6.755\n A\n \n \n 1557.0\n 3.726\n A\n \n \n 1580.0\n 1.729\n A\n \n \n 1583.0\n 1.469\n A\n \n \n 1588.0\n 4.351\n A\n \n \n 1598.0\n 1.528\n A\n \n \n 3049.0\n 1.236\n A\n \n \n 3050.0\n 2.341\n A\n \n \n 3051.0\n 2.757\n A\n \n \n 3053.0\n 14.38\n A\n \n \n 3055.0\n 0.535\n A\n \n \n 3057.0\n 27.4\n A\n \n \n 3060.0\n 18.04\n A\n \n \n 3061.0\n 7.738\n A\n \n \n 3071.0\n 58.31\n A\n \n \n 3075.0\n 33.78\n A\n \n \n 3077.0\n 10.0\n A\n \n \n 3082.0\n 23.26\n A\n \n \n 3087.0\n 25.59\n A\n \n \n 3091.0\n 0.309\n A\n \n \n 3093.0\n 16.73\n A\n \n \n 3098.0\n 17.04\n A\n \n \n 3100.0\n 48.05\n A\n \n \n 3110.0\n 39.08\n A\n \n \n 3113.0\n 6.992\n A\n \n \n \n \n\n"},{"idBenzenoid":60,"inchi":"1S/C34H24/c1-2-7-25-20-32-26(19-24(25)6-1)14-18-29-28(32)15-11-23-13-16-30-31(34(23)29)17-12-22-10-9-21-5-3-4-8-27(21)33(22)30/h1-2,6-7,9-20H,3-5,8H2","smiles":"c1ccc2cc3c(ccc4c3ccc3ccc5c(ccc6ccc7c(c65)CCCC7)c34)cc2c1","selfies":"[C][=C][C][=C][C][=C][C][Branch2][Ring2][N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]","label":"0-10-20-29-39-40-50-59","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.4,"graphFile":"p DIMACS 34 41 8\ne 0_0 1_1\ne 0_0 -1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 -1_2\ne 0_3 0_4\ne -1_2 -1_1\ne 2_3 2_4\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 5_5 5_6\ne 1_6 2_7\ne 3_6 2_7\ne 3_6 4_7\ne 5_6 4_7\ne 5_6 6_7\ne 4_7 4_8\ne 6_7 6_8\ne 4_8 3_9\ne 4_8 5_9\ne 3_9 3_10\ne 6_8 5_9\ne 5_9 5_10\ne 3_10 4_11\ne 5_10 4_11\ne 5_10 6_11\ne 4_11 4_12\ne 7_10 6_11\ne 7_10 8_11\ne 6_11 6_12\ne 8_11 8_12\ne 4_12 5_13\ne 6_12 5_13\ne 6_12 7_13\ne 8_12 7_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh 5_6 6_7 6_8 5_9 4_8 4_7 \nh 4_8 5_9 5_10 4_11 3_10 3_9 \nh 5_10 6_11 6_12 5_13 4_12 4_11 \nh 7_10 8_11 8_12 7_13 6_12 6_11 \n","geometry":"C 8.420848 0.732852 -0.605523 \nC 7.164744 1.293360 -0.561081 \nC 8.601537 -0.655647 -0.334512 \nC 6.017768 0.501209 -0.241757 \nC 6.201418 -0.904361 0.028580 \nC 4.721032 1.050839 -0.184845 \nC 7.521531 -1.450945 -0.026873 \nC 5.068699 -1.681492 0.329794 \nC 3.593746 0.279821 0.119295 \nC 3.784957 -1.129358 0.373159 \nC 2.241372 0.838068 0.183090 \nC 2.636400 -1.925001 0.701052 \nC 2.032353 2.246988 0.182242 \nC 0.777001 2.771058 0.356194 \nC 1.116378 -0.027869 0.315168 \nC -0.368482 1.930116 0.392878 \nC 1.375341 -1.408606 0.659684 \nC -0.226981 0.520850 0.234278 \nC -1.659634 2.476738 0.654204 \nC -1.436071 -0.263205 0.008083 \nC -2.783580 1.699928 0.617269 \nC -1.384134 -1.618865 -0.441940 \nC -2.733427 0.337285 0.172267 \nC -2.512814 -2.393942 -0.489390 \nC -3.938594 -0.440123 -0.062870 \nC -3.800805 -1.846465 -0.236233 \nC -5.292869 0.111738 -0.145065 \nC -4.945785 -2.707594 -0.193229 \nC -5.591160 1.474225 -0.431473 \nC -6.894477 1.947319 -0.470131 \nC -6.414141 -0.782935 -0.038285 \nC -7.980386 1.080166 -0.233211 \nC -6.199383 -2.199897 -0.021063 \nC -7.735711 -0.267800 -0.043342 \nH 9.283673 1.345235 -0.847264 \nH 7.025134 2.351011 -0.766899 \nH 9.599350 -1.080784 -0.373935 \nH 4.618354 2.106276 -0.411029 \nH 7.654932 -2.509396 0.178326 \nH 5.192732 -2.742775 0.530233 \nH 2.793005 -2.956192 1.004233 \nH 2.880296 2.917665 0.124069 \nH 0.637065 3.843469 0.454650 \nH 0.548685 -2.030212 0.973204 \nH -1.727527 3.524182 0.933866 \nH -3.723104 2.120694 0.942126 \nH -0.443088 -2.042692 -0.760103 \nH -2.443456 -3.441788 -0.767134 \nH -4.784562 -3.778454 -0.274704 \nH -4.791866 2.154490 -0.688058 \nH -7.077121 2.990972 -0.705983 \nH -8.996773 1.459968 -0.244248 \nH -7.061557 -2.854903 0.061475 \nH -8.560866 -0.965221 0.070765 \n","weight":428.52396,"diameter":7,"frequencies":"18.0 37.0 47.0 70.0 77.0 105.0 107.0 140.0 149.0 173.0 184.0 210.0 245.0 250.0 274.0 294.0 307.0 317.0 329.0 332.0 394.0 405.0 417.0 426.0 442.0 467.0 470.0 474.0 492.0 498.0 517.0 521.0 526.0 536.0 539.0 559.0 565.0 583.0 598.0 605.0 619.0 627.0 649.0 660.0 668.0 696.0 703.0 719.0 742.0 747.0 748.0 755.0 766.0 768.0 775.0 788.0 796.0 805.0 811.0 815.0 825.0 843.0 846.0 852.0 854.0 877.0 885.0 886.0 906.0 918.0 945.0 951.0 952.0 960.0 966.0 976.0 978.0 985.0 985.0 996.0 1005.0 1009.0 1010.0 1043.0 1064.0 1106.0 1125.0 1132.0 1153.0 1154.0 1157.0 1163.0 1165.0 1169.0 1181.0 1198.0 1206.0 1212.0 1220.0 1226.0 1231.0 1250.0 1259.0 1275.0 1280.0 1290.0 1311.0 1319.0 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1.509 2.307 0.7124 1.207 1.189 0.1705 0.5564 1.533 3.346 0.6359 0.2535 2.945 0.8269 4.554 2.439 16.45 8.314 0.2605 0.9315 8.596 8.933 4.139 1.026 1.315 2.077 1.005 1.314 0.7431 6.595 4.045 0.9766 2.205 5.156 6.688 1.456 3.731 1.165 1.813 2.133 30.02 18.55 13.04 33.17 46.65 5.353 66.47 63.35 23.46 5.346 3.856 8.415 8.586","zeroPointEnergy":0.434227,"finalEnergy":-1307.436125,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H24/c1-2-7-25-20-32-26(19-24(25)6-1)14-18-29-28(32)15-11-23-13-16-30-31(34(23)29)17-12-22-10-9-21-5-3-4-8-27(21)33(22)30/h1-2,6-7,9-20H,3-5,8H2\n \n 428.52396\n -1307.436125\n 0.434227\n C34H20\n 0\n C1\n B3LYP\n 2\n 10\n 0\n 8\n 0\n \n \n 1\n 8.420848\n 0.732852\n -0.605523\n 6\n \n \n 2\n 7.164744\n 1.293360\n -0.561081\n 6\n \n \n 3\n 8.601537\n -0.655647\n -0.334512\n 6\n \n \n 4\n 6.017768\n 0.501209\n -0.241757\n 6\n \n \n 5\n 6.201418\n -0.904361\n 0.028580\n 6\n \n \n 6\n 4.721032\n 1.050839\n -0.184845\n 6\n \n \n 7\n 7.521531\n -1.450945\n -0.026873\n 6\n \n \n 8\n 5.068699\n -1.681492\n 0.329794\n 6\n \n \n 9\n 3.593746\n 0.279821\n 0.119295\n 6\n \n \n 10\n 3.784957\n -1.129358\n 0.373159\n 6\n \n \n 11\n 2.241372\n 0.838068\n 0.183090\n 6\n \n \n 12\n 2.636400\n -1.925001\n 0.701052\n 6\n \n \n 13\n 2.032353\n 2.246988\n 0.182242\n 6\n \n \n 14\n 0.777001\n 2.771058\n 0.356194\n 6\n \n \n 15\n 1.116378\n -0.027869\n 0.315168\n 6\n \n \n 16\n -0.368482\n 1.930116\n 0.392878\n 6\n \n \n 17\n 1.375341\n -1.408606\n 0.659684\n 6\n \n \n 18\n -0.226981\n 0.520850\n 0.234278\n 6\n \n \n 19\n -1.659634\n 2.476738\n 0.654204\n 6\n \n \n 20\n -1.436071\n -0.263205\n 0.008083\n 6\n \n \n 21\n -2.783580\n 1.699928\n 0.617269\n 6\n \n \n 22\n -1.384134\n -1.618865\n -0.441940\n 6\n \n \n 23\n -2.733427\n 0.337285\n 0.172267\n 6\n \n \n 24\n -2.512814\n -2.393942\n -0.489390\n 6\n \n \n 25\n -3.938594\n -0.440123\n -0.062870\n 6\n \n \n 26\n -3.800805\n -1.846465\n -0.236233\n 6\n \n \n 27\n -5.292869\n 0.111738\n -0.145065\n 6\n \n \n 28\n -4.945785\n -2.707594\n -0.193229\n 6\n \n \n 29\n -5.591160\n 1.474225\n -0.431473\n 6\n \n \n 30\n -6.894477\n 1.947319\n -0.470131\n 6\n \n \n 31\n -6.414141\n -0.782935\n -0.038285\n 6\n \n \n 32\n -7.980386\n 1.080166\n -0.233211\n 6\n \n \n 33\n -6.199383\n -2.199897\n -0.021063\n 6\n \n \n 34\n -7.735711\n -0.267800\n -0.043342\n 6\n \n \n 35\n 9.283673\n 1.345235\n -0.847264\n 1\n \n \n 36\n 7.025134\n 2.351011\n -0.766899\n 1\n \n \n 37\n 9.599350\n -1.080784\n -0.373935\n 1\n \n \n 38\n 4.618354\n 2.106276\n -0.411029\n 1\n \n \n 39\n 7.654932\n -2.509396\n 0.178326\n 1\n \n \n 40\n 5.192732\n -2.742775\n 0.530233\n 1\n \n \n 41\n 2.793005\n -2.956192\n 1.004233\n 1\n \n \n 42\n 2.880296\n 2.917665\n 0.124069\n 1\n \n \n 43\n 0.637065\n 3.843469\n 0.454650\n 1\n \n \n 44\n 0.548685\n -2.030212\n 0.973204\n 1\n \n \n 45\n -1.727527\n 3.524182\n 0.933866\n 1\n \n \n 46\n -3.723104\n 2.120694\n 0.942126\n 1\n \n \n 47\n -0.443088\n -2.042692\n -0.760103\n 1\n \n \n 48\n -2.443456\n -3.441788\n -0.767134\n 1\n \n \n 49\n -4.784562\n -3.778454\n -0.274704\n 1\n \n \n 50\n -4.791866\n 2.154490\n -0.688058\n 1\n \n \n 51\n -7.077121\n 2.990972\n -0.705983\n 1\n \n \n 52\n -8.996773\n 1.459968\n -0.244248\n 1\n \n \n 53\n -7.061557\n -2.854903\n 0.061475\n 1\n \n \n 54\n -8.560866\n -0.965221\n 0.070765\n 1\n \n \n \n \n 18.0\n 0.0507\n A\n \n \n 37.0\n 0.029\n A\n \n \n 47.0\n 0.0485\n A\n \n \n 70.0\n 0.1161\n A\n \n \n 77.0\n 0.074\n A\n \n \n 105.0\n 0.3827\n A\n \n \n 107.0\n 0.3722\n A\n \n \n 140.0\n 0.4468\n A\n \n \n 149.0\n 0.1931\n A\n \n \n 173.0\n 2.044\n A\n \n \n 184.0\n 0.841\n A\n \n \n 210.0\n 0.2029\n A\n \n \n 245.0\n 0.6103\n A\n \n \n 250.0\n 2.508\n A\n \n \n 274.0\n 0.2658\n A\n \n \n 294.0\n 1.335\n A\n \n \n 307.0\n 1.256\n A\n \n \n 317.0\n 0.1115\n A\n \n \n 329.0\n 6.256\n A\n \n \n 332.0\n 0.9073\n A\n \n \n 394.0\n 0.9933\n A\n \n \n 405.0\n 5.594\n A\n \n \n 417.0\n 3.523\n A\n \n \n 426.0\n 1.944\n A\n \n \n 442.0\n 0.1739\n A\n \n \n 467.0\n 1.654\n A\n \n \n 470.0\n 9.297\n A\n \n \n 474.0\n 1.489\n A\n \n \n 492.0\n 2.71\n A\n \n \n 498.0\n 0.0852\n A\n \n \n 517.0\n 2.311\n A\n \n \n 521.0\n 0.5022\n A\n \n \n 526.0\n 0.3059\n A\n \n \n 536.0\n 2.159\n A\n \n \n 539.0\n 0.5852\n A\n \n \n 559.0\n 5.684\n A\n \n \n 565.0\n 1.822\n A\n \n \n 583.0\n 1.213\n A\n \n \n 598.0\n 1.103\n A\n \n \n 605.0\n 1.056\n A\n \n \n 619.0\n 7.168\n A\n \n \n 627.0\n 2.728\n A\n \n \n 649.0\n 8.551\n A\n \n \n 660.0\n 6.099\n A\n \n \n 668.0\n 1.653\n A\n \n \n 696.0\n 5.776\n A\n \n \n 703.0\n 47.69\n A\n \n \n 719.0\n 9.951\n A\n \n \n 742.0\n 23.42\n A\n \n \n 747.0\n 8.103\n A\n \n \n 748.0\n 43.36\n A\n \n \n 755.0\n 0.0572\n A\n \n \n 766.0\n 7.614\n A\n \n \n 768.0\n 32.6\n A\n \n \n 775.0\n 1.845\n A\n \n \n 788.0\n 1.021\n A\n \n \n 796.0\n 1.236\n A\n \n \n 805.0\n 0.0263\n A\n \n \n 811.0\n 31.04\n A\n \n \n 815.0\n 5.092\n A\n \n \n 825.0\n 3.09\n A\n \n \n 843.0\n 12.0\n A\n \n \n 846.0\n 11.84\n A\n \n \n 852.0\n 2.987\n A\n \n \n 854.0\n 58.2\n A\n \n \n 877.0\n 18.35\n A\n \n \n 885.0\n 53.08\n A\n \n \n 886.0\n 5.647\n A\n \n \n 906.0\n 5.226\n A\n \n \n 918.0\n 0.3581\n A\n \n \n 945.0\n 5.551\n A\n \n \n 951.0\n 1.242\n A\n \n \n 952.0\n 4.856\n A\n \n \n 960.0\n 4.715\n A\n \n \n 966.0\n 3.061\n A\n \n \n 976.0\n 0.1822\n A\n \n \n 978.0\n 0.6716\n A\n \n \n 985.0\n 0.0074\n A\n \n \n 985.0\n 0.5743\n A\n \n \n 996.0\n 0.8273\n A\n \n \n 1005.0\n 0.6002\n A\n \n \n 1009.0\n 2.306\n A\n \n \n 1010.0\n 0.2686\n A\n \n \n 1043.0\n 5.028\n A\n \n \n 1064.0\n 0.6724\n A\n \n \n 1106.0\n 1.609\n A\n \n \n 1125.0\n 0.4691\n A\n \n \n 1132.0\n 1.453\n A\n \n \n 1153.0\n 1.065\n A\n \n \n 1154.0\n 1.176\n A\n \n \n 1157.0\n 1.194\n A\n \n \n 1163.0\n 3.34\n A\n \n \n 1165.0\n 0.4647\n A\n \n \n 1169.0\n 5.269\n A\n \n \n 1181.0\n 2.689\n A\n \n \n 1198.0\n 0.6785\n A\n \n \n 1206.0\n 4.66\n A\n \n \n 1212.0\n 1.592\n A\n \n \n 1220.0\n 3.69\n A\n \n \n 1226.0\n 5.635\n A\n \n \n 1231.0\n 13.91\n A\n \n \n 1250.0\n 1.308\n A\n \n \n 1259.0\n 2.454\n A\n \n \n 1275.0\n 1.822\n A\n \n \n 1280.0\n 1.509\n A\n \n \n 1290.0\n 2.307\n A\n \n \n 1311.0\n 0.7124\n A\n \n \n 1319.0\n 1.207\n A\n \n \n 1326.0\n 1.189\n A\n \n \n 1335.0\n 0.1705\n A\n \n \n 1340.0\n 0.5564\n A\n \n \n 1343.0\n 1.533\n A\n \n \n 1351.0\n 3.346\n A\n \n \n 1373.0\n 0.6359\n A\n \n \n 1380.0\n 0.2535\n A\n \n \n 1399.0\n 2.945\n A\n \n \n 1412.0\n 0.8269\n A\n \n \n 1413.0\n 4.554\n A\n \n \n 1420.0\n 2.439\n A\n \n \n 1435.0\n 16.45\n A\n \n \n 1453.0\n 8.314\n A\n \n \n 1463.0\n 0.2605\n A\n \n \n 1471.0\n 0.9315\n A\n \n \n 1479.0\n 8.596\n A\n \n \n 1496.0\n 8.933\n A\n \n \n 1501.0\n 4.139\n A\n \n \n 1524.0\n 1.026\n A\n \n \n 1534.0\n 1.315\n A\n \n \n 1557.0\n 2.077\n A\n \n \n 1569.0\n 1.005\n A\n \n \n 1575.0\n 1.314\n A\n \n \n 1586.0\n 0.7431\n A\n \n \n 1590.0\n 6.595\n A\n \n \n 1595.0\n 4.045\n A\n \n \n 1602.0\n 0.9766\n A\n \n \n 1607.0\n 2.205\n A\n \n \n 3046.0\n 5.156\n A\n \n \n 3048.0\n 6.688\n A\n \n \n 3049.0\n 1.456\n A\n \n \n 3050.0\n 3.731\n A\n \n \n 3052.0\n 1.165\n A\n \n \n 3053.0\n 1.813\n A\n \n \n 3055.0\n 2.133\n A\n \n \n 3055.0\n 30.02\n A\n \n \n 3057.0\n 18.55\n A\n \n \n 3062.0\n 13.04\n A\n \n \n 3068.0\n 33.17\n A\n \n \n 3071.0\n 46.65\n A\n \n \n 3071.0\n 5.353\n A\n \n \n 3081.0\n 66.47\n A\n \n \n 3083.0\n 63.35\n A\n \n \n 3098.0\n 23.46\n A\n \n \n 3108.0\n 5.346\n A\n \n \n 3112.0\n 3.856\n A\n \n \n 3124.0\n 8.415\n A\n \n \n 3130.0\n 8.586\n A\n \n \n \n \n\n"},{"idBenzenoid":61,"inchi":"1S/C37H58/c1-5-13-27-22(8-1)17-19-31-35(27)30-18-16-23-9-2-6-14-28(23)36(30)33-21-32-26-12-4-3-10-24(26)20-25-11-7-15-29(34(25)32)37(31)33/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CC1CCCC3C1C2CC1C2C4CCCCC4CCC2C2C4CCCCC4CCC2C31","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]","label":"2-9-12-19-20-21-29-31-32","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7143,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -1_10 -2_11\ne -1_10 0_11\ne -2_11 -2_12\ne 1_10 0_11\ne 0_11 0_12\ne -2_12 -1_13\ne 0_12 -1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \nh -1_10 0_11 0_12 -1_13 -2_12 -2_11 \n","geometry":"C 5.759238 1.695581 -0.564126 \nC 4.416564 1.363498 -0.438582 \nC 6.755911 0.703350 -0.429295 \nC 4.005259 0.037182 -0.167845 \nC 6.389591 -0.604762 -0.175755 \nC 5.019674 -0.972348 -0.041542 \nC 4.646771 -2.311136 0.225517 \nC 2.601578 -0.348657 -0.033327 \nC 3.299878 -2.701501 0.357257 \nC 0.393811 3.300549 -0.778932 \nC 0.579895 4.673469 -0.813433 \nC -0.612598 2.704508 0.034409 \nC -0.226499 5.527893 -0.029586 \nC 1.570756 0.598743 -0.032072 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465.56412\n -1422.318591\n 0.463119\n C37H21\n 0\n C1\n B3LYP\n 2\n 4\n 3\n 12\n 0\n \n \n 1\n 5.759238\n 1.695581\n -0.564126\n 6\n \n \n 2\n 4.416564\n 1.363498\n -0.438582\n 6\n \n \n 3\n 6.755911\n 0.703350\n -0.429295\n 6\n \n \n 4\n 4.005259\n 0.037182\n -0.167845\n 6\n \n \n 5\n 6.389591\n -0.604762\n -0.175755\n 6\n \n \n 6\n 5.019674\n -0.972348\n -0.041542\n 6\n \n \n 7\n 4.646771\n -2.311136\n 0.225517\n 6\n \n \n 8\n 2.601578\n -0.348657\n -0.033327\n 6\n \n \n 9\n 3.299878\n -2.701501\n 0.357257\n 6\n \n \n 10\n 0.393811\n 3.300549\n -0.778932\n 6\n \n \n 11\n 0.579895\n 4.673469\n -0.813433\n 6\n \n \n 12\n -0.612598\n 2.704508\n 0.034409\n 6\n \n \n 13\n -0.226499\n 5.527893\n -0.029586\n 6\n \n \n 14\n 1.570756\n 0.598743\n -0.032072\n 6\n \n \n 15\n 2.256752\n -1.719743\n 0.178481\n 6\n \n \n 16\n 0.199206\n 0.254066\n -0.025650\n 6\n \n \n 17\n 2.948781\n -4.030945\n 0.708878\n 6\n \n \n 18\n 0.878971\n -2.103603\n 0.295056\n 6\n \n \n 19\n 1.619249\n -4.364363\n 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3055.0\n 7.172\n A\n \n \n 3056.0\n 12.96\n A\n \n \n 3059.0\n 2.663\n A\n \n \n 3062.0\n 16.62\n A\n \n \n 3062.0\n 5.773\n A\n \n \n 3062.0\n 32.51\n A\n \n \n 3073.0\n 46.83\n A\n \n \n 3076.0\n 46.86\n A\n \n \n 3080.0\n 48.47\n A\n \n \n 3081.0\n 61.76\n A\n \n \n 3088.0\n 36.77\n A\n \n \n 3095.0\n 10.38\n A\n \n \n 3097.0\n 6.484\n A\n \n \n 3104.0\n 4.807\n A\n \n \n 3115.0\n 10.73\n A\n \n \n 3123.0\n 10.76\n A\n \n \n 3157.0\n 4.5\n A\n \n \n \n \n\n"},{"idBenzenoid":62,"inchi":"1S/C37H58/c1-3-11-26-22(9-1)17-18-24-19-25-21-32-30-15-6-5-13-28(30)29-14-7-8-16-31(29)36(32)37-27-12-4-2-10-23(27)20-33(34(24)26)35(25)37/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1CC3CC4C5CCCCC5C5CCCCC5C4C4C5CCCCC5CC(C12)C34","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Branch2][C][Ring2][Ring1][N][Ring2][Ring1][P][C][Ring2][Ring1][O][Ring1][O]","label":"2-9-11-13-19-20-21-22-32","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7619,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -5_10 -4_11\ne -3_10 -4_11\ne -3_10 -2_11\ne -1_10 -2_11\ne -1_10 0_11\ne -2_11 -2_12\ne 0_11 0_12\ne -2_12 -1_13\ne 0_12 -1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -1_10 0_11 0_12 -1_13 -2_12 -2_11 \n","geometry":"C -5.607038 -2.695033 -1.125945 \nC -4.427466 -2.034735 -0.819653 \nC -6.852245 -2.050005 -0.972344 \nC -4.421466 -0.694346 -0.334441 \nC -6.882454 -0.723845 -0.576312 \nC -5.690432 -0.015462 -0.285981 \nC -5.734387 1.390320 -0.006679 \nC -3.216134 0.036068 0.018199 \nC -4.583077 2.105389 0.136119 \nC -1.776866 -1.924721 0.660381 \nC -0.518743 -2.489036 0.983188 \nC -1.918671 -0.587938 0.281417 \nC -0.444261 -3.807874 1.521376 \nC 0.682969 -1.721718 0.819275 \nC 0.757068 -4.339833 1.939759 \nC -3.298969 1.458778 0.125843 \nC -0.720158 0.223939 0.242071 \nC -2.126005 2.235447 0.221043 \nC 1.893748 -2.283622 1.313003 \nC 0.576593 -0.361424 0.311899 \nC 1.933283 -3.555977 1.855065 \nC -0.841990 1.658552 0.195740 \nC 1.721012 0.466589 -0.026118 \nC 0.325454 2.446946 0.241715 \nC 2.959773 -1.294260 -1.328514 \nC 4.090741 -1.751591 -1.987057 \nC 2.942388 -0.046244 -0.650650 \nC 5.255310 -0.964420 -2.008823 \nC 1.601199 1.881523 0.124710 \nC 4.107007 0.777728 -0.730061 \nC 2.818165 2.705652 0.171918 \nC 5.249303 0.283846 -1.401342 \nC 4.073385 2.134660 -0.177398 \nC 2.784290 4.042877 0.630053 \nC 5.242638 2.914590 -0.024555 \nC 3.943958 4.797383 0.752809 \nC 5.185423 4.225774 0.429352 \nH -5.568393 -3.711023 -1.506110 \nH -3.488567 -2.536540 -1.008550 \nH -7.772775 -2.578110 -1.198433 \nH -7.828004 -0.193241 -0.507408 \nH -6.702672 1.880358 0.034515 \nH -4.611412 3.181867 0.276554 \nH -2.651969 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-0.31623\n 1.90891\n -0.41925\n 6\n \n \n 14\n -1.68452\n 2.25794\n -0.52074\n 6\n \n \n 15\n 0.11377\n 0.61147\n -0.07013\n 6\n \n \n 16\n -2.10154\n 3.57954\n -0.84598\n 6\n \n \n 17\n -2.68180\n 1.26033\n -0.28014\n 6\n \n \n 18\n -3.45784\n 3.90527\n -0.90389\n 6\n \n \n 19\n 1.87141\n -1.13105\n 0.00211\n 6\n \n \n 20\n -0.89069\n -0.40878\n 0.05312\n 6\n \n \n 21\n 3.63975\n -2.83036\n -0.56244\n 6\n \n \n 22\n 0.86931\n -2.10803\n 0.11601\n 6\n \n \n 23\n -4.07644\n 1.59964\n -0.34680\n 6\n \n \n 24\n -2.27881\n -0.07899\n -0.01196\n 6\n \n \n 25\n -4.43690\n 2.94163\n -0.65428\n 6\n \n \n 26\n -5.03725\n 0.58950\n -0.12105\n 6\n \n \n 27\n -0.50326\n -1.78069\n 0.21596\n 6\n \n \n 28\n -3.26896\n -1.09133\n 0.17855\n 6\n \n \n 29\n -1.49414\n -2.76830\n 0.40041\n 6\n \n \n 30\n -4.66353\n -0.74851\n 0.13731\n 6\n \n \n 31\n -2.87079\n -2.45171\n 0.40559\n 6\n \n \n 32\n -5.62728\n -1.77581\n 0.34790\n 6\n \n \n 33\n -3.87725\n -3.43795\n 0.60514\n 6\n \n \n 34\n -5.22998\n 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3.003\n A\n \n \n 1456.0\n 0.6909\n A\n \n \n 1469.0\n 11.42\n A\n \n \n 1483.0\n 4.179\n A\n \n \n 1489.0\n 6.238\n A\n \n \n 1501.0\n 0.0873\n A\n \n \n 1514.0\n 11.6\n A\n \n \n 1519.0\n 6.376\n A\n \n \n 1520.0\n 1.148\n A\n \n \n 1533.0\n 7.169\n A\n \n \n 1534.0\n 4.036\n A\n \n \n 1537.0\n 6.692\n A\n \n \n 1552.0\n 0.4969\n A\n \n \n 1579.0\n 0.3571\n A\n \n \n 1586.0\n 0.4819\n A\n \n \n 3050.0\n 5.583\n A\n \n \n 3051.0\n 12.57\n A\n \n \n 3052.0\n 1.805\n A\n \n \n 3053.0\n 2.539\n A\n \n \n 3057.0\n 0.6747\n A\n \n \n 3058.0\n 1.474\n A\n \n \n 3062.0\n 8.005\n A\n \n \n 3063.0\n 28.78\n A\n \n \n 3071.0\n 41.92\n A\n \n \n 3074.0\n 26.08\n A\n \n \n 3078.0\n 71.31\n A\n \n \n 3079.0\n 46.76\n A\n \n \n 3081.0\n 0.6803\n A\n \n \n 3088.0\n 4.042\n A\n \n \n 3093.0\n 8.186\n A\n \n \n 3099.0\n 41.5\n A\n \n \n 3102.0\n 44.53\n A\n \n \n 3112.0\n 7.614\n A\n \n \n \n \n\n"},{"idBenzenoid":64,"inchi":"1S/C37H58/c1-3-9-29-22(6-1)12-14-24-20-33-25(19-32(24)29)15-17-28-21-34-35-27(16-13-23-7-2-4-10-30(23)35)18-26-8-5-11-31(36(28)33)37(26)34/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1CC3C(CCC4CC5C6C(CCC7CCCCC76)CC6CCCC(C43)C65)CC12","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][Branch2][Ring2][O][C][C][C][C][C][C][C][Branch1][=N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Branch1][Branch2][C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=N][Ring2][Ring2][C]","label":"4-11-12-13-18-20-28-29-30","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -9_9\ne -4_8 -5_9\ne -5_9 -5_10\ne -2_8 -1_9\ne 0_8 -1_9\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -9_10 -9_9\ne -5_10 -6_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C 5.539752 2.723360 -1.114696 \nC 4.645110 1.711194 -0.801698 \nC 6.928839 2.519795 -0.983446 \nC 5.084333 0.440240 -0.330918 \nC 7.396266 1.273567 -0.601268 \nC 6.505393 0.213699 -0.303673 \nC 7.012110 -1.102842 -0.039745 \nC 4.187864 -0.647998 0.029258 \nC 6.162540 -2.155896 0.114101 \nC 0.256404 2.201331 1.136429 \nC -1.083487 2.433381 1.173311 \nC 0.782802 0.913647 0.755426 \nC -2.014226 1.433590 0.722538 \nC 2.177800 0.738214 0.650212 \nC 2.763496 -0.487673 0.289256 \nC -0.106444 -0.165932 0.482039 \nC 4.736238 -1.966258 0.131143 \nC 1.900289 -1.641379 0.315498 \nC 3.887496 -3.080135 0.262101 \nC -3.380318 1.734647 0.616579 \nC -1.522415 0.138454 0.311733 \nC -4.311133 0.844199 0.064643 \nC 0.473492 -1.495833 0.434838 \nC -2.445989 -0.715016 -0.319496 \nC 2.483150 -2.956781 0.304477 \nC -0.299649 -2.675705 0.611344 \nC 1.648234 -4.098402 0.414516 \nC -5.738838 1.138678 -0.048350 \nC -3.807362 -0.398028 -0.453708 \nC -6.324813 2.316567 0.474666 \nC -6.590395 0.200118 -0.711005 \nC -7.684250 2.567096 0.344182 \nC -4.708203 -1.304717 -1.118695 \nC 0.278462 -3.947759 0.587220 \nC -7.973148 0.477299 -0.833105 \nC -6.033373 -1.017955 -1.243839 \nC -8.517767 1.642969 -0.316712 \nH 5.165128 3.673458 -1.482411 \nH 3.591094 1.880716 -0.972478 \nH 7.623162 3.320803 -1.215175 \nH 8.464160 1.080526 -0.549311 \nH 8.088158 -1.248066 -0.018069 \nH 6.544599 -3.163729 0.246696 \nH 0.962831 2.980064 1.408390 \nH -1.473249 3.396241 1.490196 \nH 2.807254 1.586972 0.883494 \nH 4.328942 -4.070878 0.325261 \nH -3.698759 2.716971 0.948361 \nH -2.103391 -1.636475 -0.772432 \nH -1.353330 -2.591258 0.835233 \nH 2.102033 -5.084645 0.405038 \nH -5.709209 3.039864 0.996855 \nH -8.106303 3.478263 0.756041 \nH -4.302290 -2.229700 -1.517969 \nH -0.350434 -4.820590 0.731266 \nH -8.605955 -0.245244 -1.340827 \nH -6.703008 -1.709790 -1.746486 \nH -9.579695 1.842757 -0.416830 \n","weight":465.56412,"diameter":7,"frequencies":"20.0 33.0 47.0 64.0 72.0 86.0 99.0 123.0 147.0 163.0 172.0 174.0 214.0 215.0 248.0 270.0 279.0 293.0 311.0 333.0 344.0 357.0 381.0 401.0 404.0 421.0 431.0 434.0 451.0 473.0 483.0 503.0 506.0 523.0 525.0 530.0 537.0 547.0 549.0 556.0 560.0 582.0 594.0 619.0 624.0 643.0 649.0 656.0 682.0 684.0 698.0 720.0 727.0 745.0 746.0 752.0 756.0 759.0 763.0 775.0 781.0 783.0 792.0 798.0 811.0 813.0 814.0 854.0 858.0 868.0 870.0 877.0 885.0 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0.6536 1.426 35.95 31.15 23.41 3.549 0.3633 3.709 0.4548 1.733 2.775 17.6 18.75 12.53 10.79 25.69 47.2 15.22 1.074 3.238 4.193 10.49 4.039 34.66 8.388 11.19 7.693 1.331 0.706 0.5257 0.341 0.1017 0.4555 0.0176 0.3099 2.067 0.1565 5.862 4.178 0.2064 0.184 0.7602 2.089 0.4068 1.424 0.7915 7.448 0.5205 0.3903 2.115 0.3334 3.311 4.381 1.109 1.193 3.271 2.619 3.856 1.267 2.642 0.2067 0.8556 0.1819 1.232 3.665 2.742 2.875 3.171 1.85 0.4875 0.1392 0.8593 1.937 7.443 3.837 0.3877 0.8933 1.6 16.02 2.782 11.01 7.967 13.03 7.537 2.253 4.3 20.82 2.922 2.007 3.044 0.5346 1.695 1.073 6.032 0.8285 1.491 0.2926 0.3492 0.1828 5.429 8.662 8.491 6.894 10.24 10.79 7.626 41.49 36.46 40.05 49.96 44.29 60.92 46.85 1.003 4.62 5.695 6.379","zeroPointEnergy":0.462923,"finalEnergy":-1422.336234,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-3-9-29-22(6-1)12-14-24-20-33-25(19-32(24)29)15-17-28-21-34-35-27(16-13-23-7-2-4-10-30(23)35)18-26-8-5-11-31(36(28)33)37(26)34/h22-37H,1-21H2\n \n 465.56412\n -1422.336234\n 0.462923\n C37H21\n 0\n C1\n B3LYP\n 4\n 6\n 3\n 8\n 0\n \n \n 1\n 5.539752\n 2.723360\n -1.114696\n 6\n \n \n 2\n 4.645110\n 1.711194\n -0.801698\n 6\n \n \n 3\n 6.928839\n 2.519795\n -0.983446\n 6\n \n \n 4\n 5.084333\n 0.440240\n -0.330918\n 6\n \n \n 5\n 7.396266\n 1.273567\n -0.601268\n 6\n \n \n 6\n 6.505393\n 0.213699\n -0.303673\n 6\n \n \n 7\n 7.012110\n -1.102842\n -0.039745\n 6\n \n \n 8\n 4.187864\n -0.647998\n 0.029258\n 6\n \n \n 9\n 6.162540\n -2.155896\n 0.114101\n 6\n \n \n 10\n 0.256404\n 2.201331\n 1.136429\n 6\n \n \n 11\n -1.083487\n 2.433381\n 1.173311\n 6\n \n \n 12\n 0.782802\n 0.913647\n 0.755426\n 6\n \n \n 13\n -2.014226\n 1.433590\n 0.722538\n 6\n \n \n 14\n 2.177800\n 0.738214\n 0.650212\n 6\n \n \n 15\n 2.763496\n -0.487673\n 0.289256\n 6\n \n \n 16\n -0.106444\n -0.165932\n 0.482039\n 6\n \n \n 17\n 4.736238\n -1.966258\n 0.131143\n 6\n \n \n 18\n 1.900289\n -1.641379\n 0.315498\n 6\n \n \n 19\n 3.887496\n -3.080135\n 0.262101\n 6\n \n \n 20\n -3.380318\n 1.734647\n 0.616579\n 6\n \n \n 21\n -1.522415\n 0.138454\n 0.311733\n 6\n \n \n 22\n -4.311133\n 0.844199\n 0.064643\n 6\n \n \n 23\n 0.473492\n -1.495833\n 0.434838\n 6\n \n \n 24\n -2.445989\n -0.715016\n -0.319496\n 6\n \n \n 25\n 2.483150\n -2.956781\n 0.304477\n 6\n \n \n 26\n -0.299649\n -2.675705\n 0.611344\n 6\n \n \n 27\n 1.648234\n -4.098402\n 0.414516\n 6\n \n \n 28\n -5.738838\n 1.138678\n -0.048350\n 6\n \n \n 29\n -3.807362\n -0.398028\n -0.453708\n 6\n \n \n 30\n -6.324813\n 2.316567\n 0.474666\n 6\n \n \n 31\n -6.590395\n 0.200118\n -0.711005\n 6\n \n \n 32\n -7.684250\n 2.567096\n 0.344182\n 6\n \n \n 33\n -4.708203\n -1.304717\n -1.118695\n 6\n \n \n 34\n 0.278462\n -3.947759\n 0.587220\n 6\n \n \n 35\n -7.973148\n 0.477299\n -0.833105\n 6\n \n \n 36\n -6.033373\n -1.017955\n -1.243839\n 6\n \n \n 37\n -8.517767\n 1.642969\n -0.316712\n 6\n \n \n 38\n 5.165128\n 3.673458\n -1.482411\n 1\n \n \n 39\n 3.591094\n 1.880716\n -0.972478\n 1\n \n \n 40\n 7.623162\n 3.320803\n -1.215175\n 1\n \n \n 41\n 8.464160\n 1.080526\n -0.549311\n 1\n \n \n 42\n 8.088158\n -1.248066\n -0.018069\n 1\n \n \n 43\n 6.544599\n -3.163729\n 0.246696\n 1\n \n \n 44\n 0.962831\n 2.980064\n 1.408390\n 1\n \n \n 45\n -1.473249\n 3.396241\n 1.490196\n 1\n \n \n 46\n 2.807254\n 1.586972\n 0.883494\n 1\n \n \n 47\n 4.328942\n -4.070878\n 0.325261\n 1\n \n \n 48\n -3.698759\n 2.716971\n 0.948361\n 1\n \n \n 49\n -2.103391\n -1.636475\n -0.772432\n 1\n \n \n 50\n -1.353330\n -2.591258\n 0.835233\n 1\n \n \n 51\n 2.102033\n -5.084645\n 0.405038\n 1\n \n \n 52\n -5.709209\n 3.039864\n 0.996855\n 1\n \n \n 53\n -8.106303\n 3.478263\n 0.756041\n 1\n \n \n 54\n -4.302290\n -2.229700\n -1.517969\n 1\n \n \n 55\n -0.350434\n -4.820590\n 0.731266\n 1\n \n \n 56\n -8.605955\n -0.245244\n 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523.0\n 5.357\n A\n \n \n 525.0\n 2.488\n A\n \n \n 530.0\n 1.164\n A\n \n \n 537.0\n 0.2787\n A\n \n \n 547.0\n 2.133\n A\n \n \n 549.0\n 8.225\n A\n \n \n 556.0\n 3.566\n A\n \n \n 560.0\n 1.648\n A\n \n \n 582.0\n 1.363\n A\n \n \n 594.0\n 0.4966\n A\n \n \n 619.0\n 5.578\n A\n \n \n 624.0\n 0.5429\n A\n \n \n 643.0\n 2.978\n A\n \n \n 649.0\n 11.03\n A\n \n \n 656.0\n 3.671\n A\n \n \n 682.0\n 0.7558\n A\n \n \n 684.0\n 5.027\n A\n \n \n 698.0\n 5.155\n A\n \n \n 720.0\n 0.6536\n A\n \n \n 727.0\n 1.426\n A\n \n \n 745.0\n 35.95\n A\n \n \n 746.0\n 31.15\n A\n \n \n 752.0\n 23.41\n A\n \n \n 756.0\n 3.549\n A\n \n \n 759.0\n 0.3633\n A\n \n \n 763.0\n 3.709\n A\n \n \n 775.0\n 0.4548\n A\n \n \n 781.0\n 1.733\n A\n \n \n 783.0\n 2.775\n A\n \n \n 792.0\n 17.6\n A\n \n \n 798.0\n 18.75\n A\n \n \n 811.0\n 12.53\n A\n \n \n 813.0\n 10.79\n A\n \n \n 814.0\n 25.69\n A\n \n \n 854.0\n 47.2\n A\n \n \n 858.0\n 15.22\n A\n \n \n 868.0\n 1.074\n A\n \n \n 870.0\n 3.238\n A\n \n \n 877.0\n 4.193\n A\n \n \n 885.0\n 10.49\n A\n \n \n 889.0\n 4.039\n A\n \n \n 901.0\n 34.66\n A\n \n \n 903.0\n 8.388\n A\n \n \n 928.0\n 11.19\n A\n \n \n 939.0\n 7.693\n A\n \n \n 952.0\n 1.331\n A\n \n \n 954.0\n 0.706\n A\n \n \n 966.0\n 0.5257\n A\n \n \n 967.0\n 0.341\n A\n \n \n 969.0\n 0.1017\n A\n \n \n 974.0\n 0.4555\n A\n \n \n 982.0\n 0.0176\n A\n \n \n 986.0\n 0.3099\n A\n \n \n 992.0\n 2.067\n A\n \n \n 1019.0\n 0.1565\n A\n \n \n 1034.0\n 5.862\n A\n \n \n 1043.0\n 4.178\n A\n \n \n 1048.0\n 0.2064\n A\n \n \n 1062.0\n 0.184\n A\n \n \n 1090.0\n 0.7602\n A\n \n \n 1103.0\n 2.089\n A\n \n \n 1132.0\n 0.4068\n A\n \n \n 1135.0\n 1.424\n A\n \n \n 1147.0\n 0.7915\n A\n \n \n 1153.0\n 7.448\n A\n \n \n 1161.0\n 0.5205\n A\n \n \n 1166.0\n 0.3903\n A\n \n \n 1175.0\n 2.115\n A\n \n \n 1176.0\n 0.3334\n A\n \n \n 1183.0\n 3.311\n A\n \n \n 1196.0\n 4.381\n A\n \n \n 1198.0\n 1.109\n A\n \n \n 1206.0\n 1.193\n A\n \n \n 1212.0\n 3.271\n A\n \n \n 1214.0\n 2.619\n A\n \n \n 1232.0\n 3.856\n A\n \n \n 1243.0\n 1.267\n A\n \n \n 1252.0\n 2.642\n A\n \n \n 1269.0\n 0.2067\n A\n \n \n 1286.0\n 0.8556\n A\n \n \n 1287.0\n 0.1819\n A\n \n \n 1300.0\n 1.232\n A\n \n \n 1303.0\n 3.665\n A\n \n \n 1321.0\n 2.742\n A\n \n \n 1324.0\n 2.875\n A\n \n \n 1331.0\n 3.171\n A\n \n \n 1338.0\n 1.85\n A\n \n \n 1349.0\n 0.4875\n A\n \n \n 1354.0\n 0.1392\n A\n \n \n 1363.0\n 0.8593\n A\n \n \n 1377.0\n 1.937\n A\n \n \n 1399.0\n 7.443\n A\n \n \n 1406.0\n 3.837\n A\n \n \n 1412.0\n 0.3877\n A\n \n \n 1415.0\n 0.8933\n A\n \n \n 1422.0\n 1.6\n A\n \n \n 1436.0\n 16.02\n A\n \n \n 1439.0\n 2.782\n A\n \n \n 1451.0\n 11.01\n A\n \n \n 1453.0\n 7.967\n A\n \n \n 1480.0\n 13.03\n A\n \n \n 1488.0\n 7.537\n A\n \n \n 1500.0\n 2.253\n A\n \n \n 1516.0\n 4.3\n A\n \n \n 1518.0\n 20.82\n A\n \n \n 1524.0\n 2.922\n A\n \n \n 1533.0\n 2.007\n A\n \n \n 1534.0\n 3.044\n A\n \n \n 1576.0\n 0.5346\n A\n \n \n 1583.0\n 1.695\n A\n \n \n 1588.0\n 1.073\n A\n \n \n 1589.0\n 6.032\n A\n \n \n 1593.0\n 0.8285\n A\n \n \n 1598.0\n 1.491\n A\n \n \n 3047.0\n 0.2926\n A\n \n \n 3048.0\n 0.3492\n A\n \n \n 3049.0\n 0.1828\n A\n \n \n 3050.0\n 5.429\n A\n \n \n 3050.0\n 8.662\n A\n \n \n 3052.0\n 8.491\n A\n \n \n 3056.0\n 6.894\n A\n \n \n 3059.0\n 10.24\n A\n \n \n 3061.0\n 10.79\n A\n \n \n 3067.0\n 7.626\n A\n \n \n 3069.0\n 41.49\n A\n \n \n 3071.0\n 36.46\n A\n \n \n 3071.0\n 40.05\n A\n \n \n 3073.0\n 49.96\n A\n \n \n 3078.0\n 44.29\n A\n \n \n 3081.0\n 60.92\n A\n \n \n 3090.0\n 46.85\n A\n \n \n 3092.0\n 1.003\n A\n \n \n 3093.0\n 4.62\n A\n \n \n 3113.0\n 5.695\n A\n \n \n 3119.0\n 6.379\n A\n \n \n \n \n\n"},{"idBenzenoid":65,"inchi":"1S/C34H20/c1-2-10-24-18-33-31(17-23(24)9-1)30-19-25-14-13-21-7-3-5-11-26(21)29(25)20-32(30)28-16-15-22-8-4-6-12-27(22)34(28)33/h1-20H","smiles":"c1ccc2cc3c(cc2c1)c1cc2ccc4ccccc4c2cc1c1ccc2ccccc2c13","selfies":"[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][=N]","label":"2-11-18-19-20-27-30-31","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.6,"graphFile":"p DIMACS 34 41 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C 4.545535 0.117455 -0.644596 \nC 3.171270 -0.191134 -0.352334 \nC 5.507359 -0.846217 -0.597514 \nC 2.179683 0.803959 -0.399548 \nC 2.799450 -1.530652 -0.010972 \nC 0.835857 0.544518 -0.123440 \nC 5.186454 -2.206221 -0.249344 \nC 3.833444 -2.562842 0.050275 \nC 6.198353 -3.195835 -0.197282 \nC 3.562967 -3.908913 0.398501 \nC 1.438386 -1.791122 0.225576 \nC 5.901418 -4.505970 0.141956 \nC 4.571211 -4.861659 0.443404 \nC 0.189398 2.953948 -0.036701 \nC -0.750159 3.994117 0.131337 \nC -0.174237 1.609856 -0.072221 \nC -0.377326 5.370676 0.166970 \nC -2.127687 3.641046 0.326055 \nC -1.322368 6.349665 0.388256 \nC 0.446779 -0.801972 0.172650 \nC -1.571760 1.254894 0.032794 \nC -0.981321 -1.137328 0.296810 \nC -3.078438 4.677962 0.565951 \nC -2.491677 2.276849 0.282442 \nC -2.686877 5.999437 0.592658 \nC -1.964889 -0.164680 0.017807 \nC -1.394148 -2.460693 0.646245 \nC -3.329372 -0.602695 -0.221594 \nC -2.712223 -2.832435 0.629109 \nC -4.310655 0.188297 -0.890592 \nC -3.708479 -1.941430 0.138320 \nC -5.600132 -0.271991 -1.092408 \nC -5.049237 -2.374405 -0.045907 \nC -5.988999 -1.552349 -0.635445 \nH 4.799015 1.140969 -0.905188 \nH 6.542606 -0.605215 -0.820802 \nH 2.492320 1.804949 -0.674969 \nH 7.219873 -2.907398 -0.428772 \nH 2.551572 -4.212373 0.642477 \nH 1.142458 -2.811485 0.420044 \nH 6.686326 -5.254404 0.178210 \nH 4.333193 -5.885473 0.713844 \nH 1.235769 3.232769 -0.087923 \nH 0.666253 5.633986 0.018784 \nH -1.030165 7.394642 0.412079 \nH -4.118909 4.406968 0.721684 \nH -3.523058 2.030564 0.497345 \nH -3.417839 6.781649 0.770761 \nH -0.655005 -3.182559 0.968727 \nH -3.007124 -3.830295 0.940024 \nH -4.030004 1.149186 -1.300125 \nH -6.313806 0.349860 -1.623604 \nH -5.313236 -3.382351 0.261653 \nH -7.007817 -1.896125 -0.781466 \n","weight":428.52396,"diameter":5,"frequencies":"23.0 33.0 49.0 67.0 80.0 88.0 90.0 131.0 155.0 162.0 183.0 192.0 222.0 242.0 255.0 258.0 292.0 302.0 336.0 353.0 377.0 408.0 417.0 427.0 431.0 458.0 464.0 475.0 492.0 499.0 512.0 524.0 526.0 542.0 551.0 555.0 560.0 568.0 597.0 619.0 635.0 640.0 660.0 669.0 682.0 684.0 704.0 731.0 739.0 745.0 749.0 752.0 758.0 761.0 773.0 779.0 790.0 805.0 811.0 819.0 836.0 849.0 866.0 868.0 873.0 874.0 887.0 890.0 896.0 918.0 927.0 938.0 948.0 953.0 960.0 966.0 968.0 982.0 984.0 995.0 1011.0 1021.0 1022.0 1037.0 1052.0 1097.0 1102.0 1128.0 1147.0 1154.0 1159.0 1163.0 1167.0 1182.0 1190.0 1197.0 1204.0 1210.0 1216.0 1227.0 1231.0 1259.0 1268.0 1282.0 1285.0 1300.0 1320.0 1320.0 1327.0 1332.0 1344.0 1348.0 1354.0 1378.0 1380.0 1413.0 1414.0 1418.0 1429.0 1432.0 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10.05 2.511 4.001 22.38 5.82 2.108 35.74 7.057 4.563 3.332 0.367 0.8387 8.924 0.3923 3.738 0.9101 0.8965 0.564 0.4301 0.7213 4.353 1.542 4.128 0.0786 9.257 6.795 19.43 4.51 38.8 24.73 44.99 58.06 27.13 54.26 37.18 6.041 2.91 9.8 19.44","zeroPointEnergy":0.43399,"finalEnergy":-1307.45008,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H20/c1-2-10-24-18-33-31(17-23(24)9-1)30-19-25-14-13-21-7-3-5-11-26(21)29(25)20-32(30)28-16-15-22-8-4-6-12-27(22)34(28)33/h1-20H\n \n 428.52396\n -1307.450080\n 0.433990\n C34H20\n 0\n C1\n B3LYP\n 4\n 4\n 0\n 12\n 0\n \n \n 1\n 4.545535\n 0.117455\n -0.644596\n 6\n \n \n 2\n 3.171270\n -0.191134\n -0.352334\n 6\n \n \n 3\n 5.507359\n -0.846217\n -0.597514\n 6\n \n \n 4\n 2.179683\n 0.803959\n -0.399548\n 6\n \n \n 5\n 2.799450\n -1.530652\n -0.010972\n 6\n \n \n 6\n 0.835857\n 0.544518\n -0.123440\n 6\n \n \n 7\n 5.186454\n -2.206221\n -0.249344\n 6\n \n \n 8\n 3.833444\n -2.562842\n 0.050275\n 6\n \n \n 9\n 6.198353\n -3.195835\n -0.197282\n 6\n \n \n 10\n 3.562967\n -3.908913\n 0.398501\n 6\n \n \n 11\n 1.438386\n -1.791122\n 0.225576\n 6\n \n \n 12\n 5.901418\n -4.505970\n 0.141956\n 6\n \n \n 13\n 4.571211\n -4.861659\n 0.443404\n 6\n \n \n 14\n 0.189398\n 2.953948\n -0.036701\n 6\n \n \n 15\n -0.750159\n 3.994117\n 0.131337\n 6\n \n \n 16\n -0.174237\n 1.609856\n -0.072221\n 6\n \n \n 17\n -0.377326\n 5.370676\n 0.166970\n 6\n \n \n 18\n -2.127687\n 3.641046\n 0.326055\n 6\n \n \n 19\n -1.322368\n 6.349665\n 0.388256\n 6\n \n \n 20\n 0.446779\n -0.801972\n 0.172650\n 6\n \n \n 21\n -1.571760\n 1.254894\n 0.032794\n 6\n \n \n 22\n -0.981321\n -1.137328\n 0.296810\n 6\n \n \n 23\n -3.078438\n 4.677962\n 0.565951\n 6\n \n \n 24\n -2.491677\n 2.276849\n 0.282442\n 6\n \n \n 25\n -2.686877\n 5.999437\n 0.592658\n 6\n \n \n 26\n -1.964889\n -0.164680\n 0.017807\n 6\n \n \n 27\n -1.394148\n -2.460693\n 0.646245\n 6\n \n \n 28\n 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3.794\n A\n \n \n 1259.0\n 0.53\n A\n \n \n 1268.0\n 0.2465\n A\n \n \n 1282.0\n 0.9277\n A\n \n \n 1285.0\n 2.461\n A\n \n \n 1300.0\n 4.887\n A\n \n \n 1320.0\n 4.215\n A\n \n \n 1320.0\n 4.464\n A\n \n \n 1327.0\n 1.595\n A\n \n \n 1332.0\n 7.3\n A\n \n \n 1344.0\n 2.278\n A\n \n \n 1348.0\n 1.393\n A\n \n \n 1354.0\n 5.872\n A\n \n \n 1378.0\n 0.0246\n A\n \n \n 1380.0\n 0.1337\n A\n \n \n 1413.0\n 5.78\n A\n \n \n 1414.0\n 0.8994\n A\n \n \n 1418.0\n 10.05\n A\n \n \n 1429.0\n 2.511\n A\n \n \n 1432.0\n 4.001\n A\n \n \n 1448.0\n 22.38\n A\n \n \n 1458.0\n 5.82\n A\n \n \n 1466.0\n 2.108\n A\n \n \n 1487.0\n 35.74\n A\n \n \n 1492.0\n 7.057\n A\n \n \n 1503.0\n 4.563\n A\n \n \n 1532.0\n 3.332\n A\n \n \n 1540.0\n 0.367\n A\n \n \n 1541.0\n 0.8387\n A\n \n \n 1570.0\n 8.924\n A\n \n \n 1580.0\n 0.3923\n A\n \n \n 1582.0\n 3.738\n A\n \n \n 1593.0\n 0.9101\n A\n \n \n 1596.0\n 0.8965\n A\n \n \n 1598.0\n 0.564\n A\n \n \n 1606.0\n 0.4301\n A\n \n \n 3047.0\n 0.7213\n A\n \n \n 3049.0\n 4.353\n A\n \n \n 3049.0\n 1.542\n A\n \n \n 3050.0\n 4.128\n A\n \n \n 3052.0\n 0.0786\n A\n \n \n 3056.0\n 9.257\n A\n \n \n 3060.0\n 6.795\n A\n \n \n 3062.0\n 19.43\n A\n \n \n 3066.0\n 4.51\n A\n \n \n 3068.0\n 38.8\n A\n \n \n 3070.0\n 24.73\n A\n \n \n 3076.0\n 44.99\n A\n \n \n 3080.0\n 58.06\n A\n \n \n 3082.0\n 27.13\n A\n \n \n 3083.0\n 54.26\n A\n \n \n 3087.0\n 37.18\n A\n \n \n 3094.0\n 6.041\n A\n \n \n 3095.0\n 2.91\n A\n \n \n 3110.0\n 9.8\n A\n \n \n 3121.0\n 19.44\n A\n \n \n \n \n\n"},{"idBenzenoid":66,"inchi":"1S/C38H22/c1-2-9-26-21-36-35(20-25(26)8-1)31-12-6-5-11-30(31)32-18-17-28-19-27-16-15-24-14-13-23-7-3-4-10-29(23)37(24)33(27)22-34(28)38(32)36/h1-22H","smiles":"c1ccc2cc3c(cc2c1)c1ccccc1c1ccc2cc4ccc5ccc6ccccc6c5c4cc2c13","selfies":"[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][P]","label":"2-9-10-11-21-28-30-38-39","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne -1_5 -1_6\ne 2_4 3_5\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 5_5 5_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 5_6 4_7\ne 4_7 4_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C 2.855555 4.300216 -0.429912 \nC 2.542302 2.908163 -0.389419 \nC 2.010249 5.194800 -1.049608 \nC 3.413187 1.949338 0.169864 \nC 1.322551 2.451705 -0.995873 \nC 3.115526 0.587582 0.196756 \nC 0.811841 4.740372 -1.670552 \nC 0.479207 3.402745 -1.648003 \nC 1.011471 1.076691 -0.938419 \nC -3.785427 3.338790 1.156291 \nC -2.692082 2.867796 0.398519 \nC -4.804402 2.464219 1.478946 \nC -2.603654 1.531748 0.043357 \nC -4.750207 1.096136 1.101893 \nC 4.098369 -0.406891 0.639437 \nC 1.840171 0.138394 -0.315959 \nC 5.286347 -0.039142 1.309817 \nC 3.879522 -1.779486 0.328255 \nC 6.257248 -0.977279 1.635202 \nC 1.523070 -1.294507 -0.321069 \nC -3.586054 0.576083 0.430410 \nC -5.878870 0.251961 1.328140 \nC -3.518272 -0.849160 0.121039 \nC -5.882560 -1.028756 0.855538 \nC 4.887259 -2.715126 0.664551 \nC 2.588048 -2.209905 -0.221939 \nC 6.059881 -2.326038 1.298777 \nC 0.167778 -1.810038 -0.488373 \nC 2.379391 -3.569921 -0.631302 \nC -0.991433 -1.074416 -0.151420 \nC -2.303558 -1.575992 -0.283752 \nC -0.000178 -3.180201 -0.898856 \nC -4.721743 -1.597383 0.244119 \nC -2.436776 -2.943493 -0.745890 \nC -4.805954 -2.948613 -0.238393 \nC 1.150811 -4.018316 -1.025793 \nC -1.294541 -3.690977 -1.049905 \nC -3.722506 -3.579857 -0.762509 \nH 3.777095 4.641675 0.033238 \nH 2.256913 6.251358 -1.074929 \nH 4.371802 2.300930 0.534032 \nH 0.163529 5.455346 -2.166978 \nH -0.430583 3.052860 -2.127869 \nH -1.917666 3.556301 0.076671 \nH 0.121771 0.736615 -1.452927 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0.058 3.969 3.541 16.6 33.79 2.199 22.0 8.112 15.18 47.17 7.604 5.957 5.227 2.209 2.037 10.5 4.718 38.16 0.3458 4.82 0.6244 3.519 25.07 3.631 43.53 24.84 1.339 2.234 5.711 2.389 8.08 0.6843 6.673 0.3961 3.145 0.1411 0.8531 0.5382 1.36 0.1619 2.305 2.513 3.069 2.213 0.1925 1.913 0.0335 1.883 2.591 1.465 0.275 0.4299 0.6457 0.9104 2.098 5.974 3.639 0.2874 5.384 3.78 6.252 3.576 4.699 0.7184 5.417 1.772 0.6282 1.854 0.2147 7.781 6.403 0.2758 1.184 2.821 4.553 0.7375 0.3679 0.0977 8.207 0.6349 11.53 5.695 0.6342 0.8923 16.39 1.26 4.4 17.89 9.2 1.941 3.063 1.317 1.711 6.927 4.558 0.2552 4.388 3.151 1.406 0.7015 2.407 11.29 3.04 6.564 7.062 0.5202 0.1365 3.621 13.71 12.1 20.51 40.63 24.46 81.08 5.044 10.94 64.95 8.969 16.64 26.34 46.68 1.823 2.192","zeroPointEnergy":0.481642,"finalEnergy":-1461.044414,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-2-9-26-21-36-35(20-25(26)8-1)31-12-6-5-11-30(31)32-18-17-28-19-27-16-15-24-14-13-23-7-3-4-10-29(23)37(24)33(27)22-34(28)38(32)36/h1-22H\n \n 478.5828\n -1461.044414\n 0.481642\n C38H22\n 0\n C1\n B3LYP\n 4\n 6\n 0\n 12\n 0\n \n \n 1\n 2.855555\n 4.300216\n -0.429912\n 6\n \n \n 2\n 2.542302\n 2.908163\n -0.389419\n 6\n \n \n 3\n 2.010249\n 5.194800\n -1.049608\n 6\n \n \n 4\n 3.413187\n 1.949338\n 0.169864\n 6\n \n \n 5\n 1.322551\n 2.451705\n -0.995873\n 6\n \n \n 6\n 3.115526\n 0.587582\n 0.196756\n 6\n \n \n 7\n 0.811841\n 4.740372\n -1.670552\n 6\n \n \n 8\n 0.479207\n 3.402745\n -1.648003\n 6\n \n \n 9\n 1.011471\n 1.076691\n -0.938419\n 6\n \n \n 10\n -3.785427\n 3.338790\n 1.156291\n 6\n \n \n 11\n -2.692082\n 2.867796\n 0.398519\n 6\n \n \n 12\n -4.804402\n 2.464219\n 1.478946\n 6\n \n \n 13\n -2.603654\n 1.531748\n 0.043357\n 6\n \n \n 14\n -4.750207\n 1.096136\n 1.101893\n 6\n \n \n 15\n 4.098369\n -0.406891\n 0.639437\n 6\n \n \n 16\n 1.840171\n 0.138394\n 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\n\n"},{"idBenzenoid":67,"inchi":"1S/C30H18/c1-3-7-25-19(5-1)9-11-21-17-29-23(15-27(21)25)13-14-24-16-28-22(18-30(24)29)12-10-20-6-2-4-8-26(20)28/h1-18H","smiles":"c1ccc2c(c1)ccc1cc3c(ccc4cc5c(ccc6ccccc65)cc43)cc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][O]","label":"3-8-9-10-15-21-22","nbHexagons":7,"nbCarbons":30,"nbHydrogens":18,"irregularity":0.4444,"graphFile":"p DIMACS 30 36 7\ne -5_2 -6_3\ne -5_2 -4_3\ne -6_3 -6_4\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -6_4 -7_5\ne -6_4 -5_5\ne -7_5 -7_6\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne 0_4 -1_5\ne -7_6 -8_7\ne -7_6 -6_7\ne -8_7 -9_6\ne -8_7 -8_8\ne -9_6 -10_7\ne 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opt freq\n 1S/C38H22/c1-2-8-27-23(7-1)15-19-33-31(27)18-16-24-13-14-25-21-26-17-20-34-30-11-4-3-9-28(30)29-10-5-6-12-32(29)38(34)36(26)22-35(25)37(24)33/h1-22H\n \n 478.5828\n -1461.047141\n 0.481684\n C38H22\n 0\n Cs\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n 3.032287\n 3.807013\n 0.000000\n 6\n \n \n 2\n 3.763027\n 2.634073\n 0.000000\n 6\n \n \n 3\n 1.614927\n 3.829653\n 0.000000\n 6\n \n \n 4\n 3.065667\n 1.422113\n 0.000000\n 6\n \n \n 5\n 1.634537\n 6.348143\n 0.000000\n 6\n \n \n 6\n 0.929947\n 5.116063\n 0.000000\n 6\n \n \n 7\n 0.977107\n 7.565543\n 0.000000\n 6\n \n \n 8\n -0.487593\n 5.133563\n 0.000000\n 6\n \n \n 9\n 0.876797\n 2.592343\n 0.000000\n 6\n \n \n 10\n -0.427263\n 7.590123\n 0.000000\n 6\n \n \n 11\n -1.135413\n 6.400673\n 0.000000\n 6\n \n \n 12\n -1.241903\n 3.872993\n 0.000000\n 6\n \n \n 13\n 1.679897\n 1.421173\n 0.000000\n 6\n \n \n 14\n -0.612493\n 2.593753\n 0.000000\n 6\n \n \n 15\n -2.671753\n 3.993163\n 0.000000\n 6\n \n \n 16\n -1.506583\n 1.390123\n 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1194.0\n 3.317\n A\n \n \n 1196.0\n 1.988\n A\n \n \n 1207.0\n 3.828\n A\n \n \n 1216.0\n 0.7217\n A\n \n \n 1221.0\n 5.725\n A\n \n \n 1226.0\n 1.421\n A\n \n \n 1236.0\n 7.701\n A\n \n \n 1256.0\n 6.987\n A\n \n \n 1257.0\n 1.944\n A\n \n \n 1269.0\n 0.5032\n A\n \n \n 1281.0\n 0.3764\n A\n \n \n 1292.0\n 1.299\n A\n \n \n 1295.0\n 1.244\n A\n \n \n 1308.0\n 2.995\n A\n \n \n 1324.0\n 3.419\n A\n \n \n 1326.0\n 0.4476\n A\n \n \n 1335.0\n 2.287\n A\n \n \n 1336.0\n 3.865\n A\n \n \n 1338.0\n 2.766\n A\n \n \n 1352.0\n 5.04\n A\n \n \n 1357.0\n 2.687\n A\n \n \n 1369.0\n 1.586\n A\n \n \n 1382.0\n 0.9189\n A\n \n \n 1414.0\n 2.679\n A\n \n \n 1418.0\n 5.994\n A\n \n \n 1420.0\n 19.31\n A\n \n \n 1426.0\n 0.7196\n A\n \n \n 1436.0\n 10.39\n A\n \n \n 1441.0\n 2.165\n A\n \n \n 1457.0\n 17.03\n A\n \n \n 1466.0\n 1.105\n A\n \n \n 1474.0\n 5.812\n A\n \n \n 1483.0\n 14.21\n A\n \n \n 1506.0\n 0.3564\n A\n \n \n 1511.0\n 4.236\n A\n \n \n 1524.0\n 6.559\n A\n \n \n 1535.0\n 2.275\n A\n \n \n 1551.0\n 0.1482\n A\n \n \n 1563.0\n 2.352\n A\n \n \n 1577.0\n 0.7273\n A\n \n \n 1581.0\n 1.433\n A\n \n \n 1585.0\n 1.326\n A\n \n \n 1587.0\n 2.55\n A\n \n \n 1593.0\n 1.349\n A\n \n \n 1597.0\n 0.5715\n A\n \n \n 1608.0\n 4.176\n A\n \n \n 3045.0\n 12.01\n A\n \n \n 3049.0\n 2.006\n A\n \n \n 3050.0\n 1.757\n A\n \n \n 3055.0\n 13.86\n A\n \n \n 3056.0\n 2.961\n A\n \n \n 3057.0\n 3.949\n A\n \n \n 3058.0\n 6.682\n A\n \n \n 3058.0\n 11.22\n A\n \n \n 3061.0\n 23.9\n A\n \n \n 3071.0\n 41.89\n A\n \n \n 3071.0\n 59.36\n A\n \n \n 3074.0\n 11.01\n A\n \n \n 3077.0\n 31.62\n A\n \n \n 3086.0\n 4.515\n A\n \n \n 3087.0\n 16.15\n A\n \n \n 3091.0\n 3.138\n A\n \n \n 3100.0\n 55.19\n A\n \n \n 3102.0\n 42.64\n A\n \n \n 3107.0\n 43.07\n A\n \n \n 3113.0\n 11.0\n A\n \n \n 3131.0\n 2.406\n A\n \n \n 3145.0\n 3.897\n A\n \n \n \n \n\n"},{"idBenzenoid":69,"inchi":"1S/C37H58/c1-2-7-23-20-34-25(16-22(23)6-1)12-15-31-30(34)14-13-26-17-27-19-28-18-24-8-3-4-9-29(24)32-10-5-11-33(37(28)32)36(27)21-35(26)31/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CCC4C5CC6C(CC5CCC34)CC3CC4CCCCC4C4CCCC6C34)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][=N][C][C][C][C][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][C][Ring1][=C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][C][Ring1][=C][Ring1][=Branch1][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"0-10-20-29-39-49-50-59-69","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne 0_0 1_1\ne 0_0 -1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 -1_2\ne 0_3 0_4\ne -1_2 -1_1\ne 2_3 2_4\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 5_5 5_6\ne 1_6 2_7\ne 3_6 2_7\ne 3_6 4_7\ne 5_6 4_7\ne 5_6 6_7\ne 4_7 4_8\ne 6_7 6_8\ne 4_8 5_9\ne 6_8 5_9\ne 6_8 7_9\ne 5_9 5_10\ne 7_9 7_10\ne 5_10 4_11\ne 5_10 6_11\ne 4_11 4_12\ne 7_10 6_11\ne 7_10 8_11\ne 6_11 6_12\ne 8_11 8_12\ne 4_12 5_13\ne 6_12 5_13\ne 6_12 7_13\ne 8_12 7_13\ne 8_12 9_13\ne 7_13 7_14\ne 9_13 9_14\ne 7_14 8_15\ne 9_14 8_15\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \nh 5_6 6_7 6_8 5_9 4_8 4_7 \nh 6_8 7_9 7_10 6_11 5_10 5_9 \nh 5_10 6_11 6_12 5_13 4_12 4_11 \nh 7_10 8_11 8_12 7_13 6_12 6_11 \nh 8_12 9_13 9_14 8_15 7_14 7_13 \n","geometry":"C 7.074263 -6.298983 0.000000 \nC 5.738423 -5.969543 0.000000 \nC 8.069993 -5.277413 0.000000 \nC 5.318823 -4.601893 0.000000 \nC 6.327373 -3.569573 0.000000 \nC 3.958163 -4.237633 0.000000 \nC 7.705673 -3.950683 0.000000 \nC 5.909463 -2.227603 0.000000 \nC 3.537923 -2.901333 0.000000 \nC 4.556173 -1.874213 0.000000 \nC 2.130993 -2.505073 0.000000 \nC 4.148683 -0.498463 0.000000 \nC 1.085833 -3.486663 0.000000 \nC -0.234807 -3.133553 -0.000000 \nC 1.779623 -1.130083 0.000000 \nC -0.633097 -1.759943 -0.000000 \nC 2.831853 -0.146403 0.000000 \nC 0.380093 -0.739343 0.000000 \nC -1.985807 -1.388613 -0.000000 \nC -0.044587 0.610797 0.000000 \nC -2.393827 -0.043533 -0.000000 \nC -1.385627 0.991677 -0.000000 \nC -3.765937 0.310047 -0.000000 \nC -1.817437 2.401067 -0.000000 \nC -4.198777 1.649647 -0.000000 \nC -0.892007 3.459847 -0.000000 \nC -3.212817 2.719407 -0.000000 \nC -1.316697 4.788337 -0.000000 \nC -5.564687 1.971817 -0.000000 \nC -3.649477 4.082027 -0.000000 \nC -6.028387 3.311627 -0.000000 \nC -2.672757 5.098827 -0.000000 \nC -5.083467 4.391117 -0.000000 \nC -7.421587 3.601607 -0.000000 \nC -5.586467 5.711527 -0.000000 \nC -7.879427 4.906787 -0.000000 \nC -6.952607 5.970427 -0.000000 \nH 7.379723 -7.340423 0.000000 \nH 4.978703 -6.746233 0.000000 \nH 9.118963 -5.555943 0.000000 \nH 3.231833 -5.042083 0.000000 \nH 8.460913 -3.169783 0.000000 \nH 6.658693 -1.439833 0.000000 \nH 4.920053 0.266227 0.000000 \nH 1.341813 -4.538483 0.000000 \nH -1.007037 -3.897233 -0.000000 \nH 2.577813 0.905737 0.000000 \nH -2.744687 -2.166783 -0.000000 \nH 0.709553 1.383977 0.000000 \nH -4.509877 -0.481873 -0.000000 \nH 0.171753 3.257927 0.000000 \nH -0.581557 5.586757 -0.000000 \nH -6.294207 1.166437 -0.000000 \nH -2.968457 6.140297 -0.000000 \nH -8.122827 2.771987 -0.000000 \nH -4.903667 6.552627 -0.000000 \nH -8.944617 5.114197 -0.000000 \nH -7.305947 6.996467 -0.000000 \n","weight":465.56412,"diameter":7,"frequencies":"14.0 23.0 43.0 57.0 69.0 81.0 98.0 118.0 130.0 137.0 158.0 172.0 206.0 228.0 243.0 252.0 263.0 288.0 314.0 318.0 319.0 361.0 370.0 401.0 401.0 426.0 438.0 438.0 468.0 472.0 478.0 479.0 488.0 510.0 518.0 522.0 532.0 533.0 545.0 572.0 573.0 591.0 599.0 610.0 620.0 626.0 643.0 650.0 690.0 695.0 714.0 714.0 725.0 733.0 741.0 744.0 754.0 754.0 763.0 765.0 780.0 790.0 793.0 807.0 809.0 811.0 816.0 843.0 845.0 849.0 861.0 870.0 871.0 878.0 886.0 891.0 892.0 903.0 927.0 933.0 951.0 952.0 960.0 961.0 976.0 977.0 985.0 999.0 1008.0 1033.0 1066.0 1071.0 1075.0 1124.0 1126.0 1133.0 1156.0 1160.0 1166.0 1168.0 1176.0 1186.0 1193.0 1197.0 1205.0 1217.0 1233.0 1244.0 1254.0 1258.0 1264.0 1277.0 1282.0 1288.0 1297.0 1311.0 1321.0 1325.0 1335.0 1345.0 1348.0 1362.0 1376.0 1381.0 1393.0 1413.0 1415.0 1420.0 1426.0 1436.0 1449.0 1461.0 1467.0 1479.0 1487.0 1494.0 1521.0 1526.0 1534.0 1545.0 1561.0 1565.0 1570.0 1578.0 1582.0 1596.0 1608.0 3046.0 3047.0 3049.0 3049.0 3051.0 3052.0 3054.0 3054.0 3055.0 3060.0 3063.0 3068.0 3075.0 3077.0 3083.0 3086.0 3090.0 3094.0 3100.0 3102.0 3122.0","intensities":"0.0456 0.0026 0.0012 0.0799 0.1649 0.0449 0.6764 0.273 1.469 0.1365 0.0344 0.2093 0.0894 0.1615 0.6049 0.7331 0.4038 0.0407 0.2591 2.301 3.025 0.1879 0.2721 0.384 0.1298 1.242 0.7058 1.653 10.35 1.269 2.426 1.849 2.483 8.295 0.6595 0.2214 0.0012 0.7313 1.184 18.16 1.161 0.0013 2.969 0.0342 0.2199 5.019 1.708 1.792 10.01 0.2811 0.6742 25.48 6.397 4.258 2.461 32.89 5.42 70.61 0.4026 0.4128 1.141 1.684 0.1256 12.9 0.2151 13.47 3.971 5.644 0.7591 0.1015 21.68 2.275 10.53 37.62 7.967 69.3 4.3 2.302 2.738 2.22 5.322 0.0159 2.584 0.8444 0.0426 0.6338 0.0105 0.572 2.164 4.069 0.2942 0.8794 0.3973 2.824 0.8302 0.9948 1.425 4.178 0.6231 3.287 0.2045 1.67 0.2016 0.4632 11.84 0.2491 4.852 10.62 3.288 2.964 0.2688 0.3021 1.964 1.186 0.3783 2.72 0.9132 1.251 1.433 11.05 0.3966 1.575 1.071 0.0913 1.4 1.939 3.847 3.311 4.932 26.1 23.95 1.228 2.31 8.075 6.224 2.256 1.782 5.797 1.366 5.846 2.111 6.823 3.933 1.106 2.697 6.127 2.448 6.059 3.307 5.977 0.2392 1.063 1.106 6.714 30.41 29.13 4.074 21.9 33.98 5.364 47.02 74.78 10.24 19.75 20.64 27.4 39.49 16.74","zeroPointEnergy":0.462148,"finalEnergy":-1422.348837,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-7-23-20-34-25(16-22(23)6-1)12-15-31-30(34)14-13-26-17-27-19-28-18-24-8-3-4-9-29(24)32-10-5-11-33(37(28)32)36(27)21-35(26)31/h22-37H,1-21H2\n \n 465.56412\n 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\n\n"},{"idBenzenoid":70,"inchi":"1S/C38H22/c1-3-11-26-23(9-1)17-18-25-20-22-33-36-30-15-7-5-13-28(30)29-14-6-8-16-31(29)38(36)35-27-12-4-2-10-24(27)19-21-32(35)37(33)34(25)26/h1-22H","smiles":"c1ccc2c(c1)ccc1ccc3c(c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c34)c12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring1][=C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"2-9-10-12-20-21-28-29-39","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.7273,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C 0.105463 4.570906 -1.892893 \nC -0.242920 3.271829 -1.435251 \nC 1.420460 4.992285 -1.911385 \nC -1.580590 2.793149 -1.568873 \nC 0.770734 2.393796 -0.924216 \nC -1.906075 1.513022 -1.220752 \nC 2.436389 4.101834 -1.496975 \nC 2.120461 2.839177 -1.026129 \nC 0.387694 1.068240 -0.444595 \nC 3.495052 1.787340 2.661195 \nC 2.493999 1.563661 1.727982 \nC 4.536005 0.852734 2.813633 \nC 2.497144 0.407948 0.904698 \nC 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\n\n"},{"idBenzenoid":71,"inchi":"1S/C36H56/c1-2-12-30-22(6-1)14-24-10-4-11-25-16-29-18-26-17-28-15-23-9-3-7-21-8-5-13-31(34(21)23)32(28)19-27(26)20-33(29)36(30)35(24)25/h21-36H,1-20H2","smiles":"C1CCC2C(C1)CC1CCCC3CC4CC5CC6CC7CCCC8CCCC(C6CC5CC4C2C13)C87","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][Branch2][C][Ring1][N][C][C][Ring1][S][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#C][C][Ring2][Ring1][N][Ring2][Ring1][Branch2][C][Ring1][=N][Ring1][P]","label":"3-9-13-18-19-20-21-22-23","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.65,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -5_10 -4_11\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -2_11 -2_12\ne -4_12 -3_13\ne -2_12 -3_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \n","geometry":"C 5.23301 2.90512 -0.74174\nC 4.06279 2.15031 -0.56917\nC 6.48071 2.31525 -0.60636\nC 4.11001 0.78082 -0.25524\nC 6.58974 0.93684 -0.29220\nC 5.39415 0.16387 -0.11601\nC 7.86021 0.30344 -0.14849\nC 5.50784 -1.24071 0.20153\nC 2.89535 -0.02812 -0.06818\nC 7.95172 -1.04839 0.15813\nC 6.79341 -1.81676 0.33195\nC 4.33205 -2.00450 0.37269\nC 1.61172 0.49357 -0.17508\nC 3.04069 -1.44357 0.24784\nC 0.44495 -0.29069 0.01389\nC 1.88879 -2.23451 0.41924\nC -2.74937 2.42333 0.87928\nC -3.05510 3.76681 1.00530\nC -3.65245 1.49916 0.27557\nC -4.29176 4.27323 0.53442\nC -0.84998 0.27002 -0.06954\nC 0.58830 -1.70032 0.30489\nC -2.01710 -0.47729 0.12508\nC -0.58070 -2.47936 0.40700\nC -4.95898 2.00304 -0.08096\nC -3.36815 0.08898 0.08901\nC -5.22694 3.40240 0.02059\nC -5.97602 1.10760 -0.46541\nC -1.86724 -1.92077 0.27567\nC -4.45834 -0.79134 -0.14487\nC -3.00801 -2.74949 0.20215\nC -5.77791 -0.27711 -0.43282\nC -4.28029 -2.22966 -0.08715\nC -6.85070 -1.18736 -0.68353\nC -5.39364 -3.08105 -0.30580\nC -6.65625 -2.56077 -0.61149\nH 5.15405 3.96021 -0.98375\nH 3.10831 2.64922 -0.68528\nH 7.38626 2.89942 -0.73968\nH 8.75766 0.89936 -0.28398\nH 8.92598 -1.51491 0.26386\nH 6.87139 -2.87320 0.57079\nH 4.42196 -3.06129 0.60911\nH 1.46591 1.54392 -0.40300\nH 2.00795 -3.29193 0.64063\nH -1.82296 2.06078 1.30246\nH -2.34901 4.43452 1.48862\nH -4.51200 5.33256 0.61730\nH -0.91874 1.31659 -0.33578\nH -0.49041 -3.55361 0.54545\nH -6.20462 3.76076 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3.996\n A\n \n \n 1550.0\n 1.652\n A\n \n \n 1558.0\n 0.0081\n A\n \n \n 1563.0\n 4.464\n A\n \n \n 1586.0\n 5.023\n A\n \n \n 3047.0\n 0.0423\n A\n \n \n 3049.0\n 1.041\n A\n \n \n 3049.0\n 0.8618\n A\n \n \n 3050.0\n 10.93\n A\n \n \n 3051.0\n 7.671\n A\n \n \n 3052.0\n 2.564\n A\n \n \n 3053.0\n 18.48\n A\n \n \n 3054.0\n 11.87\n A\n \n \n 3054.0\n 17.25\n A\n \n \n 3061.0\n 14.08\n A\n \n \n 3062.0\n 11.4\n A\n \n \n 3063.0\n 30.04\n A\n \n \n 3066.0\n 23.54\n A\n \n \n 3073.0\n 22.2\n A\n \n \n 3079.0\n 96.96\n A\n \n \n 3080.0\n 73.62\n A\n \n \n 3080.0\n 46.28\n A\n \n \n 3093.0\n 14.56\n A\n \n \n 3094.0\n 6.013\n A\n \n \n 3114.0\n 5.975\n A\n \n \n \n \n\n"},{"idBenzenoid":72,"inchi":"1S/C36H20/c1-2-11-27-22(6-1)18-34-28-15-14-23-17-32-26(16-24-9-3-7-21-8-4-13-30(32)35(21)24)20-31(23)33(28)19-25-10-5-12-29(27)36(25)34/h1-20H","smiles":"c1ccc2c(c1)cc1c3ccc4cc5c(cc6cccc7cccc5c76)cc4c3cc3cccc2c31","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P][C][Ring2][Ring1][Branch1][=C][C][=C][C][=C][C][Ring2][Ring1][S][=C][Ring1][=Branch1][Ring2][Ring1][=N]","label":"4-11-12-13-14-18-19-20-29","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.65,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -9_9\ne -4_8 -5_9\ne -5_9 -5_10\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -8_11 -8_12\ne -9_10 -9_9\ne -5_10 -6_11\ne -6_11 -6_12\ne -8_12 -7_13\ne -6_12 -7_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -7_10 -6_11 -6_12 -7_13 -8_12 -8_11 \n","geometry":"C 2.581317 -6.467218 0.000000 \nC 1.479127 -5.566578 0.000000 \nC 2.384437 -7.834718 0.000000 \nC 1.695497 -4.161978 0.000000 \nC 0.145937 -6.088258 0.000000 \nC 0.658947 -3.238288 0.000000 \nC 1.069427 -8.351998 0.000000 \nC -0.021033 -7.495208 -0.000000 \nC -0.964933 -5.147118 -0.000000 \nC 2.180267 -1.242808 0.000000 \nC 2.415437 0.138212 0.000000 \nC 0.894697 -1.786408 0.000000 \nC 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6.395 10.26 14.16 39.6 0.3582 2.927 0.2407 0.0081 2.529 2.453 3.009 0.0918 8.821 1.372 1.143 1.534 1.757 0.6631 0.8711 2.541 0.9647 4.248 1.576 1.556 4.245 2.577 0.0845 3.118 1.719 2.529 5.463 2.873 1.738 0.4641 2.995 5.022 1.689 0.4983 8.74 3.239 0.6453 0.2002 1.603 0.6604 10.22 16.87 24.68 0.5676 3.775 13.93 3.0 2.159 0.0689 25.9 3.682 7.618 6.471 3.664 11.67 5.746 19.19 5.089 1.307 2.56 19.86 10.76 3.748 4.007 7.056 23.44 5.837 1.785 10.52 0.186 37.12 1.619 1.221 1.868 24.69 33.37 36.27 19.19 18.66 44.26 17.03 118.1 36.97 43.0 32.63 79.89","zeroPointEnergy":0.44509,"finalEnergy":-1383.629879,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-2-11-27-22(6-1)18-34-28-15-14-23-17-32-26(16-24-9-3-7-21-8-4-13-30(32)35(21)24)20-31(23)33(28)19-25-10-5-12-29(27)36(25)34/h1-20H\n \n 452.54544\n -1383.629879\n 0.445090\n C36H20\n 0\n Cs\n B3LYP\n 5\n 2\n 9\n 4\n 0\n \n \n 1\n 2.581317\n -6.467218\n 0.000000\n 6\n \n \n 2\n 1.479127\n -5.566578\n 0.000000\n 6\n \n \n 3\n 2.384437\n -7.834718\n 0.000000\n 6\n \n \n 4\n 1.695497\n -4.161978\n 0.000000\n 6\n \n \n 5\n 0.145937\n -6.088258\n 0.000000\n 6\n \n \n 6\n 0.658947\n -3.238288\n 0.000000\n 6\n \n \n 7\n 1.069427\n -8.351998\n 0.000000\n 6\n \n \n 8\n -0.021033\n -7.495208\n -0.000000\n 6\n \n \n 9\n -0.964933\n -5.147118\n -0.000000\n 6\n \n \n 10\n 2.180267\n -1.242808\n 0.000000\n 6\n \n \n 11\n 2.415437\n 0.138212\n 0.000000\n 6\n \n \n 12\n 0.894697\n -1.786408\n 0.000000\n 6\n \n \n 13\n 1.368057\n 1.062122\n 0.000000\n 6\n \n \n 14\n -0.697203\n -3.742718\n -0.000000\n 6\n \n \n 15\n -0.245933\n -0.879938\n -0.000000\n 6\n \n \n 16\n -2.315313\n -5.577188\n -0.000000\n 6\n \n \n 17\n -1.787673\n -2.815528\n -0.000000\n 6\n \n \n 18\n -3.366823\n -4.666478\n -0.000000\n 6\n \n \n 19\n 1.617267\n 2.465932\n 0.000000\n 6\n \n \n 20\n -0.004273\n 0.579702\n 0.000000\n 6\n \n \n 21\n 0.611097\n 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0.6604\n A'\n \n \n 1350.0\n 10.22\n A'\n \n \n 1368.0\n 16.87\n A'\n \n \n 1378.0\n 24.68\n A'\n \n \n 1387.0\n 0.5676\n A'\n \n \n 1399.0\n 3.775\n A'\n \n \n 1417.0\n 13.93\n A'\n \n \n 1423.0\n 3.0\n A'\n \n \n 1427.0\n 2.159\n A'\n \n \n 1444.0\n 0.0689\n A'\n \n \n 1446.0\n 25.9\n A'\n \n \n 1463.0\n 3.682\n A'\n \n \n 1474.0\n 7.618\n A'\n \n \n 1479.0\n 6.471\n A'\n \n \n 1495.0\n 3.664\n A'\n \n \n 1504.0\n 11.67\n A'\n \n \n 1512.0\n 5.746\n A'\n \n \n 1528.0\n 19.19\n A'\n \n \n 1541.0\n 5.089\n A'\n \n \n 1549.0\n 1.307\n A'\n \n \n 1552.0\n 2.56\n A'\n \n \n 1558.0\n 19.86\n A'\n \n \n 1562.0\n 10.76\n A'\n \n \n 1570.0\n 3.748\n A'\n \n \n 1581.0\n 4.007\n A'\n \n \n 1588.0\n 7.056\n A'\n \n \n 1596.0\n 23.44\n A'\n \n \n 3049.0\n 5.837\n A'\n \n \n 3049.0\n 1.785\n A'\n \n \n 3051.0\n 10.52\n A'\n \n \n 3053.0\n 0.186\n A'\n \n \n 3053.0\n 37.12\n A'\n \n \n 3053.0\n 1.619\n A'\n \n \n 3061.0\n 1.221\n A'\n \n \n 3061.0\n 1.868\n A'\n \n \n 3061.0\n 24.69\n A'\n \n \n 3064.0\n 33.37\n A'\n \n \n 3071.0\n 36.27\n A'\n \n \n 3072.0\n 19.19\n A'\n \n \n 3073.0\n 18.66\n A'\n \n \n 3077.0\n 44.26\n A'\n \n \n 3077.0\n 17.03\n A'\n \n \n 3079.0\n 118.1\n A'\n \n \n 3087.0\n 36.97\n A'\n \n \n 3090.0\n 43.0\n A'\n \n \n 3093.0\n 32.63\n A'\n \n \n 3100.0\n 79.89\n A'\n \n \n \n \n\n"},{"idBenzenoid":73,"inchi":"1S/C37H58/c1-2-8-24-18-35-33(17-23(24)7-1)29-12-3-4-13-30(29)34-20-26-16-28-15-25-11-5-9-22-10-6-14-31(37(22)25)32(28)19-27(26)21-36(34)35/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CC2C1)C1CCCCC1C1CC2CC4CC5CCCC6CCCC(C4CC2CC13)C65","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][S][C][Ring1][N][C][C][Ring1][S][C][C][Ring2][Ring1][Ring2][Ring2][Ring1][#C][C][Ring1][O][Ring1][#C]","label":"2-9-10-11-21-31-41-50-51","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.6667,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne -1_5 -1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\ne 1_10 2_11\ne 0_11 0_12\ne 3_10 2_11\ne 3_10 4_11\ne 2_11 2_12\ne 4_11 4_12\ne 0_12 1_13\ne 2_12 1_13\ne 2_12 3_13\ne 1_13 1_14\ne 4_12 3_13\ne 3_13 3_14\ne 1_14 2_15\ne 3_14 2_15\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \nh 1_10 2_11 2_12 1_13 0_12 0_11 \nh 3_10 4_11 4_12 3_13 2_12 2_11 \nh 2_12 3_13 3_14 2_15 1_14 1_13 \n","geometry":"C 2.269795 -6.893537 0.000000 \nC 1.634195 -5.616587 0.000000 \nC 3.644805 -6.994947 0.000000 \nC 0.230305 -5.465797 0.000000 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0.403045 8.180753 0.000000 \nC -0.985565 8.238253 0.000000 \nH 1.650475 -7.786187 0.000000 \nH 4.119975 -7.970687 0.000000 \nH -0.357755 -6.375407 0.000000 \nH 5.533365 -5.919477 0.000000 \nH 4.481575 -3.677637 0.000000 \nH 2.447545 -2.303587 0.000000 \nH -2.255945 -6.233927 0.000000 \nH -4.689455 -6.051857 0.000000 \nH -4.389625 -1.783877 0.000000 \nH -5.771525 -3.795427 0.000000 \nH 1.623225 -0.582677 0.000000 \nH -3.310695 -0.214797 0.000000 \nH 1.826145 1.818123 0.000000 \nH -3.131185 2.240793 0.000000 \nH -2.960315 4.659883 0.000000 \nH 2.925475 3.489603 0.000000 \nH 4.219595 5.568103 0.000000 \nH 3.075795 7.772453 0.000000 \nH -2.829365 7.113343 0.000000 \nH 0.991815 9.092993 0.000000 \nH -1.487185 9.200753 0.000000 \n","weight":465.56412,"diameter":6,"frequencies":"13.0 21.0 34.0 50.0 59.0 70.0 86.0 112.0 139.0 159.0 168.0 184.0 192.0 207.0 223.0 243.0 270.0 289.0 304.0 325.0 335.0 354.0 380.0 405.0 416.0 426.0 428.0 442.0 447.0 455.0 470.0 472.0 493.0 503.0 504.0 515.0 544.0 549.0 553.0 573.0 585.0 592.0 605.0 625.0 625.0 637.0 652.0 658.0 671.0 692.0 702.0 705.0 726.0 731.0 745.0 747.0 751.0 755.0 763.0 763.0 763.0 788.0 793.0 793.0 801.0 829.0 838.0 845.0 848.0 855.0 862.0 868.0 873.0 887.0 891.0 893.0 900.0 906.0 913.0 932.0 947.0 949.0 959.0 968.0 974.0 981.0 984.0 1011.0 1030.0 1042.0 1056.0 1062.0 1077.0 1106.0 1116.0 1123.0 1160.0 1164.0 1173.0 1175.0 1178.0 1181.0 1193.0 1198.0 1206.0 1217.0 1222.0 1230.0 1238.0 1257.0 1269.0 1279.0 1284.0 1294.0 1303.0 1307.0 1315.0 1326.0 1332.0 1338.0 1347.0 1359.0 1373.0 1381.0 1394.0 1400.0 1416.0 1424.0 1429.0 1435.0 1445.0 1460.0 1463.0 1479.0 1488.0 1495.0 1513.0 1524.0 1540.0 1544.0 1550.0 1561.0 1566.0 1572.0 1581.0 1589.0 1608.0 3047.0 3048.0 3050.0 3052.0 3053.0 3054.0 3058.0 3062.0 3066.0 3068.0 3071.0 3071.0 3073.0 3079.0 3079.0 3083.0 3083.0 3092.0 3093.0 3102.0 3105.0","intensities":"0.0 0.0525 0.1926 0.1666 0.0325 0.1106 0.0264 0.1977 0.0663 0.6041 0.0063 0.7927 1.325 0.4803 0.3025 1.042 0.0684 0.0379 0.0457 0.9929 1.091 0.3569 0.1572 0.9842 0.1623 0.0449 0.1543 3.875 1.412 0.3005 4.41 11.13 0.4036 0.0116 0.0061 3.046 0.7002 0.0664 0.2427 5.255 1.595 1.343 0.2209 1.48 0.0311 1.785 0.1982 9.455 0.9692 0.236 2.878 1.175 2.897 1.389 0.0247 10.5 67.34 9.036 2.183 32.24 20.87 0.4179 1.259 1.587 1.019 26.31 16.77 1.626 2.651 0.2639 0.0006 8.392 23.01 43.64 1.08 7.559 20.85 20.66 3.207 3.736 0.7377 6.286 0.0012 1.978 0.0019 3.164 0.0 1.828 2.894 1.262 3.64 0.6263 1.712 0.3768 2.007 0.5607 0.8848 1.948 2.933 1.796 2.35 1.008 8.945 3.765 2.87 7.213 5.707 3.348 0.9455 0.0898 1.893 4.768 0.1661 0.2389 0.7469 0.3444 2.338 0.6258 0.7931 2.649 4.779 2.201 2.866 0.5422 2.479 2.081 1.584 13.15 9.456 8.452 9.446 1.107 0.1492 41.56 31.98 3.875 12.58 7.036 2.939 0.2148 0.1161 4.279 1.004 6.445 0.9469 0.614 0.0582 3.429 5.758 12.21 0.559 3.663 10.27 0.5219 12.82 24.05 26.65 8.789 49.86 22.73 17.16 67.88 30.98 24.7 4.755 29.57 37.32 33.83","zeroPointEnergy":0.461929,"finalEnergy":-1422.346726,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-8-24-18-35-33(17-23(24)7-1)29-12-3-4-13-30(29)34-20-26-16-28-15-25-11-5-9-22-10-6-14-31(37(22)25)32(28)19-27(26)21-36(34)35/h22-37H,1-21H2\n \n 465.56412\n -1422.346726\n 0.461929\n C37H21\n 0\n Cs\n B3LYP\n 7\n 0\n 6\n 8\n 0\n \n \n 1\n 2.269795\n -6.893537\n 0.000000\n 6\n \n \n 2\n 1.634195\n -5.616587\n 0.000000\n 6\n \n \n 3\n 3.644805\n -6.994947\n 0.000000\n 6\n \n \n 4\n 0.230305\n -5.465797\n 0.000000\n 6\n \n \n 5\n 2.448045\n -4.435177\n 0.000000\n 6\n \n \n 6\n -0.398025\n -4.222087\n 0.000000\n 6\n \n \n 7\n 4.452365\n -5.822907\n 0.000000\n 6\n \n \n 8\n 3.868065\n -4.574297\n 0.000000\n 6\n \n \n 9\n 1.807485\n -3.177657\n 0.000000\n 6\n \n \n 10\n -1.869395\n -4.101117\n 0.000000\n 6\n \n \n 11\n 0.420605\n -3.033137\n 0.000000\n 6\n \n \n 12\n 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763.0\n 20.87\n A\"\n \n \n 788.0\n 0.4179\n A'\n \n \n 793.0\n 1.259\n A'\n \n \n 793.0\n 1.587\n A\"\n \n \n 801.0\n 1.019\n A'\n \n \n 829.0\n 26.31\n A\"\n \n \n 838.0\n 16.77\n A\"\n \n \n 845.0\n 1.626\n A\"\n \n \n 848.0\n 2.651\n A'\n \n \n 855.0\n 0.2639\n A\"\n \n \n 862.0\n 0.0006\n A\"\n \n \n 868.0\n 8.392\n A\"\n \n \n 873.0\n 23.01\n A\"\n \n \n 887.0\n 43.64\n A\"\n \n \n 891.0\n 1.08\n A'\n \n \n 893.0\n 7.559\n A\"\n \n \n 900.0\n 20.85\n A\"\n \n \n 906.0\n 20.66\n A\"\n \n \n 913.0\n 3.207\n A'\n \n \n 932.0\n 3.736\n A\"\n \n \n 947.0\n 0.7377\n A'\n \n \n 949.0\n 6.286\n A\"\n \n \n 959.0\n 0.0012\n A\"\n \n \n 968.0\n 1.978\n A\"\n \n \n 974.0\n 0.0019\n A\"\n \n \n 981.0\n 3.164\n A'\n \n \n 984.0\n 0.0\n A\"\n \n \n 1011.0\n 1.828\n A'\n \n \n 1030.0\n 2.894\n A'\n \n \n 1042.0\n 1.262\n A'\n \n \n 1056.0\n 3.64\n A'\n \n \n 1062.0\n 0.6263\n A'\n \n \n 1077.0\n 1.712\n A'\n \n \n 1106.0\n 0.3768\n A'\n \n \n 1116.0\n 2.007\n A'\n \n \n 1123.0\n 0.5607\n A'\n \n \n 1160.0\n 0.8848\n A'\n \n \n 1164.0\n 1.948\n A'\n \n \n 1173.0\n 2.933\n A'\n \n \n 1175.0\n 1.796\n A'\n \n \n 1178.0\n 2.35\n A'\n \n \n 1181.0\n 1.008\n A'\n \n \n 1193.0\n 8.945\n A'\n \n \n 1198.0\n 3.765\n A'\n \n \n 1206.0\n 2.87\n A'\n \n \n 1217.0\n 7.213\n A'\n \n \n 1222.0\n 5.707\n A'\n \n \n 1230.0\n 3.348\n A'\n \n \n 1238.0\n 0.9455\n A'\n \n \n 1257.0\n 0.0898\n A'\n \n \n 1269.0\n 1.893\n A'\n \n \n 1279.0\n 4.768\n A'\n \n \n 1284.0\n 0.1661\n A'\n \n \n 1294.0\n 0.2389\n A'\n \n \n 1303.0\n 0.7469\n A'\n \n \n 1307.0\n 0.3444\n A'\n \n \n 1315.0\n 2.338\n A'\n \n \n 1326.0\n 0.6258\n A'\n \n \n 1332.0\n 0.7931\n A'\n \n \n 1338.0\n 2.649\n A'\n \n \n 1347.0\n 4.779\n A'\n \n \n 1359.0\n 2.201\n A'\n \n \n 1373.0\n 2.866\n A'\n \n \n 1381.0\n 0.5422\n A'\n \n \n 1394.0\n 2.479\n A'\n \n \n 1400.0\n 2.081\n A'\n \n \n 1416.0\n 1.584\n A'\n \n \n 1424.0\n 13.15\n A'\n \n \n 1429.0\n 9.456\n A'\n \n \n 1435.0\n 8.452\n A'\n \n \n 1445.0\n 9.446\n A'\n \n \n 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37.32\n A'\n \n \n 3105.0\n 33.83\n A'\n \n \n \n \n\n"},{"idBenzenoid":74,"inchi":"1S/C37H58/c1-3-11-24-23(10-1)20-33-29-17-18-31-28-15-6-5-13-26(28)27-14-7-8-16-30(27)36(31)35(29)21-34-25-12-4-2-9-22(25)19-32(24)37(33)34/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CC1C3CCC4C5CCCCC5C5CCCCC5C4C3CC3C4CCCCC4CC2C31","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][P][C][Ring1][#Branch2][Ring2][Ring1][=C]","label":"3-11-12-18-19-20-22-29-39","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7619,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 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\n\n"},{"idBenzenoid":76,"inchi":"1S/C37H58/c1-2-8-23-16-28-20-33-26(17-27(28)15-22(23)7-1)13-14-32-34(33)21-35-30-11-5-3-9-24(30)18-29-19-25-10-4-6-12-31(25)37(32)36(29)35/h22-37H,1-21H2","smiles":"C1CCC2CC3CC4C(CCC5C4CC4C6CCCCC6CC6CC7CCCCC7C5C64)CC3CC2C1","selfies":"[C][C][C][C][C][C][C][C][C][Branch2][Ring2][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][=N][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"3-12-18-21-28-29-30-38-48","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5714,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne 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0.5713\n A\n \n \n 1296.0\n 2.44\n A\n \n \n 1319.0\n 1.089\n A\n \n \n 1328.0\n 0.5202\n A\n \n \n 1335.0\n 2.399\n A\n \n \n 1339.0\n 0.9586\n A\n \n \n 1356.0\n 2.809\n A\n \n \n 1370.0\n 5.052\n A\n \n \n 1377.0\n 0.7102\n A\n \n \n 1382.0\n 3.386\n A\n \n \n 1383.0\n 1.699\n A\n \n \n 1396.0\n 0.7599\n A\n \n \n 1408.0\n 2.578\n A\n \n \n 1415.0\n 0.5064\n A\n \n \n 1424.0\n 7.556\n A\n \n \n 1431.0\n 2.041\n A\n \n \n 1450.0\n 10.39\n A\n \n \n 1456.0\n 5.681\n A\n \n \n 1464.0\n 18.56\n A\n \n \n 1480.0\n 7.76\n A\n \n \n 1490.0\n 1.112\n A\n \n \n 1502.0\n 2.795\n A\n \n \n 1511.0\n 6.574\n A\n \n \n 1521.0\n 3.347\n A\n \n \n 1527.0\n 1.434\n A\n \n \n 1527.0\n 0.0552\n A\n \n \n 1541.0\n 13.55\n A\n \n \n 1554.0\n 0.8261\n A\n \n \n 1572.0\n 0.5021\n A\n \n \n 1577.0\n 0.5877\n A\n \n \n 1582.0\n 0.4447\n A\n \n \n 1594.0\n 0.144\n A\n \n \n 1610.0\n 5.534\n A\n \n \n 3045.0\n 5.515\n A\n \n \n 3046.0\n 4.335\n A\n \n \n 3049.0\n 0.479\n A\n \n \n 3049.0\n 0.044\n A\n \n \n 3049.0\n 19.99\n A\n \n \n 3050.0\n 0.2799\n A\n \n \n 3052.0\n 0.732\n A\n \n \n 3053.0\n 3.966\n A\n \n \n 3055.0\n 32.82\n A\n \n \n 3056.0\n 19.19\n A\n \n \n 3062.0\n 11.22\n A\n \n \n 3064.0\n 18.35\n A\n \n \n 3068.0\n 32.9\n A\n \n \n 3069.0\n 7.425\n A\n \n \n 3077.0\n 53.8\n A\n \n \n 3080.0\n 70.45\n A\n \n \n 3083.0\n 69.83\n A\n \n \n 3089.0\n 26.1\n A\n \n \n 3101.0\n 4.337\n A\n \n \n 3113.0\n 16.62\n A\n \n \n 3118.0\n 9.118\n A\n \n \n \n \n\n"},{"idBenzenoid":77,"inchi":"1S/C36H20/c1-2-9-22-17-30-25(16-21(22)8-1)20-32-27-13-6-5-12-26(27)28-14-7-15-29-31-18-23-10-3-4-11-24(23)19-33(31)35(30)36(32)34(28)29/h1-20H","smiles":"c1ccc2cc3c(cc2c1)cc1c2ccccc2c2cccc4c5cc6ccccc6cc5c3c1c24","selfies":"[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring2][Ring1][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][C][Ring1][=C]","label":"3-9-10-11-12-21-22-30-39","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.75,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -4.076642 -4.321955 -0.000000 \nC -3.089252 -3.284935 -0.000000 \nC -3.699312 -5.642995 -0.000000 \nC -3.391512 -1.924395 -0.000000 \nC -1.695532 -3.637145 -0.000000 \nC -2.397032 -0.928765 -0.000000 \nC -2.314892 -5.999255 -0.000000 \nC -1.343932 -5.026295 -0.000000 \nC -0.710172 -2.632285 -0.000000 \nC -2.825762 0.412565 -0.000000 \nC -0.977532 -1.244395 -0.000000 \nC -1.959342 1.475595 -0.000000 \nC -0.010982 -0.119125 0.000000 \nC -2.509032 2.844915 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0.0048 0.0712 0.0669 2.173 2.633 1.925 3.412 2.317 1.348 2.147 1.056 1.766 1.642 1.194 1.87 0.7806 2.197 2.566 0.542 1.732 4.098 1.255 3.261 6.526 0.0082 1.3 4.096 6.574 0.5909 1.361 0.1275 3.713 3.99 4.529 0.1507 4.141 4.558 0.197 2.344 3.937 5.223 11.68 10.66 7.989 8.812 1.934 9.503 9.867 10.57 2.091 13.47 1.674 3.055 1.768 0.7134 3.764 2.628 3.358 2.119 1.954 1.431 2.653 7.38 5.027 5.128 0.4159 1.229 0.1975 15.9 36.19 24.15 42.03 1.12 3.322 54.86 63.58 6.319 4.937 5.628 40.45 4.863 52.22","zeroPointEnergy":0.446735,"finalEnergy":-1383.657446,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-2-9-22-17-30-25(16-21(22)8-1)20-32-27-13-6-5-12-26(27)28-14-7-15-29-31-18-23-10-3-4-11-24(23)19-33(31)35(30)36(32)34(28)29/h1-20H\n \n 452.54544\n -1383.657446\n 0.446735\n C36H20\n 0\n Cs\n B3LYP\n 5\n 0\n 3\n 12\n 0\n \n \n 1\n -4.076642\n -4.321955\n -0.000000\n 6\n \n \n 2\n -3.089252\n -3.284935\n -0.000000\n 6\n \n \n 3\n -3.699312\n -5.642995\n -0.000000\n 6\n \n \n 4\n -3.391512\n -1.924395\n -0.000000\n 6\n \n \n 5\n -1.695532\n -3.637145\n -0.000000\n 6\n \n \n 6\n -2.397032\n -0.928765\n -0.000000\n 6\n \n \n 7\n -2.314892\n -5.999255\n -0.000000\n 6\n \n \n 8\n -1.343932\n -5.026295\n -0.000000\n 6\n \n \n 9\n -0.710172\n -2.632285\n -0.000000\n 6\n \n \n 10\n -2.825762\n 0.412565\n -0.000000\n 6\n \n \n 11\n -0.977532\n -1.244395\n -0.000000\n 6\n \n \n 12\n -1.959342\n 1.475595\n -0.000000\n 6\n \n \n 13\n -0.010982\n -0.119125\n 0.000000\n 6\n \n \n 14\n -2.509032\n 2.844915\n -0.000000\n 6\n \n \n 15\n -0.525262\n 1.216745\n -0.000000\n 6\n \n \n 16\n -3.904652\n 3.086535\n -0.000000\n 6\n \n \n 17\n -1.635332\n 3.955445\n -0.000000\n 6\n \n \n 18\n -4.425872\n 4.372525\n -0.000000\n 6\n \n \n 19\n 1.471418\n -0.287045\n 0.000000\n 6\n \n \n 20\n 0.350608\n 2.389165\n -0.000000\n 6\n \n \n 21\n 2.142618\n -1.520055\n 0.000000\n 6\n \n \n 22\n 3.542458\n -1.679465\n 0.000000\n 6\n \n \n 23\n 2.334878\n 0.881925\n 0.000000\n 6\n \n \n 24\n 4.161448\n -2.967575\n 0.000000\n 6\n \n \n 25\n 5.533698\n -3.085175\n 0.000000\n 6\n \n \n 26\n 4.370598\n -0.516705\n 0.000000\n 6\n \n \n 27\n 6.357858\n -1.921735\n 0.000000\n 6\n \n \n 28\n -2.185862\n 5.259415\n -0.000000\n 6\n \n \n 29\n -0.185322\n 3.722805\n -0.000000\n 6\n \n \n 30\n -3.556622\n 5.473065\n -0.000000\n 6\n \n \n 31\n 1.764228\n 2.227775\n 0.000000\n 6\n \n \n 32\n 0.689868\n 4.818605\n -0.000000\n 6\n \n \n 33\n 3.724268\n 0.728585\n 0.000000\n 6\n \n \n 34\n 2.597658\n 3.365315\n 0.000000\n 6\n \n \n 35\n 5.790358\n -0.666805\n 0.000000\n 6\n \n \n 36\n 2.069548\n 4.645475\n 0.000000\n 6\n \n \n 37\n -5.126552\n -4.043205\n -0.000000\n 1\n \n \n 38\n -4.449872\n -6.426905\n -0.000000\n 1\n \n \n 39\n -4.431352\n -1.607845\n -0.000000\n 1\n \n \n 40\n -2.036372\n -7.048175\n -0.000000\n 1\n \n \n 41\n -0.291862\n -5.298135\n 0.000000\n 1\n \n \n 42\n 0.282028\n -3.028755\n 0.000000\n 1\n \n \n 43\n -3.895302\n 0.569545\n -0.000000\n 1\n \n \n 44\n -4.604112\n 2.261775\n -0.000000\n 1\n \n \n 45\n -5.500882\n 4.520485\n -0.000000\n 1\n \n \n 46\n 1.614118\n -2.445895\n 0.000000\n 1\n \n \n 47\n 3.531818\n -3.853205\n 0.000000\n 1\n \n \n 48\n 5.997418\n -4.066425\n 0.000000\n 1\n \n \n 49\n 7.437388\n -2.033555\n 0.000000\n 1\n \n \n 50\n -1.537702\n 6.125365\n -0.000000\n 1\n \n \n 51\n -3.948772\n 6.484815\n -0.000000\n 1\n \n \n 52\n 0.300828\n 5.826985\n -0.000000\n 1\n \n \n 53\n 4.364018\n 1.600045\n 0.000000\n 1\n \n \n 54\n 3.672618\n 3.261225\n 0.000000\n 1\n \n \n 55\n 6.412988\n 0.223525\n 0.000000\n 1\n \n \n 56\n 2.727878\n 5.507995\n 0.000000\n 1\n \n \n \n \n 27.0\n 0.0178\n A\n \n \n 42.0\n 0.2955\n A\n \n \n 46.0\n 0.2738\n A\n \n \n 67.0\n 0.0614\n A\n \n \n 69.0\n 0.1113\n A\n \n \n 85.0\n 0.2907\n A\n \n \n 115.0\n 0.0442\n A\n \n \n 127.0\n 0.0579\n A\n \n \n 139.0\n 0.8732\n A\n \n \n 162.0\n 0.191\n A\n \n \n 175.0\n 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\n 714.0\n 0.0466\n A\n \n \n 727.0\n 11.35\n A\n \n \n 743.0\n 24.1\n A\n \n \n 747.0\n 6.947\n A\n \n \n 749.0\n 34.19\n A\n \n \n 755.0\n 4.351\n A\n \n \n 756.0\n 0.75\n A\n \n \n 756.0\n 47.22\n A\n \n \n 760.0\n 36.59\n A\n \n \n 763.0\n 7.974\n A\n \n \n 773.0\n 1.848\n A\n \n \n 778.0\n 9.211\n A\n \n \n 787.0\n 5.118\n A\n \n \n 812.0\n 12.02\n A\n \n \n 826.0\n 3.465\n A\n \n \n 839.0\n 1.117\n A\n \n \n 849.0\n 0.3896\n A\n \n \n 860.0\n 2.637\n A\n \n \n 864.0\n 1.915\n A\n \n \n 869.0\n 0.9106\n A\n \n \n 889.0\n 32.94\n A\n \n \n 894.0\n 5.175\n A\n \n \n 901.0\n 43.65\n A\n \n \n 908.0\n 7.001\n A\n \n \n 911.0\n 0.8476\n A\n \n \n 919.0\n 1.78\n A\n \n \n 936.0\n 2.106\n A\n \n \n 943.0\n 0.2409\n A\n \n \n 953.0\n 7.2\n A\n \n \n 953.0\n 5.14\n A\n \n \n 963.0\n 1.112\n A\n \n \n 966.0\n 1.635\n A\n \n \n 977.0\n 0.0048\n A\n \n \n 985.0\n 0.0712\n A\n \n \n 985.0\n 0.0669\n A\n \n \n 990.0\n 2.173\n A\n \n \n 1004.0\n 2.633\n A\n \n \n 1010.0\n 1.925\n A\n \n \n 1038.0\n 3.412\n A\n \n \n 1059.0\n 2.317\n A\n \n \n 1064.0\n 1.348\n A\n \n \n 1095.0\n 2.147\n A\n \n \n 1097.0\n 1.056\n A\n \n \n 1123.0\n 1.766\n A\n \n \n 1133.0\n 1.642\n A\n \n \n 1149.0\n 1.194\n A\n \n \n 1156.0\n 1.87\n A\n \n \n 1161.0\n 0.7806\n A\n \n \n 1171.0\n 2.197\n A\n \n \n 1175.0\n 2.566\n A\n \n \n 1190.0\n 0.542\n A\n \n \n 1196.0\n 1.732\n A\n \n \n 1214.0\n 4.098\n A\n \n \n 1216.0\n 1.255\n A\n \n \n 1230.0\n 3.261\n A\n \n \n 1244.0\n 6.526\n A\n \n \n 1249.0\n 0.0082\n A\n \n \n 1268.0\n 1.3\n A\n \n \n 1276.0\n 4.096\n A\n \n \n 1279.0\n 6.574\n A\n \n \n 1288.0\n 0.5909\n A\n \n \n 1291.0\n 1.361\n A\n \n \n 1303.0\n 0.1275\n A\n \n \n 1310.0\n 3.713\n A\n \n \n 1314.0\n 3.99\n A\n \n \n 1326.0\n 4.529\n A\n \n \n 1335.0\n 0.1507\n A\n \n \n 1343.0\n 4.141\n A\n \n \n 1351.0\n 4.558\n A\n \n \n 1364.0\n 0.197\n A\n \n \n 1379.0\n 2.344\n A\n \n \n 1386.0\n 3.937\n A\n \n \n 1389.0\n 5.223\n A\n \n \n 1390.0\n 11.68\n A\n \n \n 1419.0\n 10.66\n A\n \n \n 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3101.0\n 4.863\n A\n \n \n 3104.0\n 52.22\n A\n \n \n \n \n\n"},{"idBenzenoid":78,"inchi":"1S/C37H58/c1-3-8-25-19-32-27(16-23(25)6-1)13-12-22-14-15-31-34(36(22)32)21-29-11-5-10-28-18-30-17-24-7-2-4-9-26(24)20-33(30)37(31)35(28)29/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CCC4CCC5C(CC6CCCC7CC8CC9CCCCC9CC8C5C76)C43)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][P][C][C][C][C][C][C][C][Branch2][Ring1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C][Ring1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2][Ring2][Ring1][=N][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"3-9-10-12-18-20-21-27-30","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne 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\n\n"},{"idBenzenoid":79,"inchi":"1S/C35H54/c1-2-11-24-23(10-1)25-13-5-15-28-31-18-22-17-21-9-3-7-20-8-4-12-27(33(20)21)30(22)19-32(31)29-16-6-14-26(24)35(29)34(25)28/h20-35H,1-19H2","smiles":"C1CC2CCCC3C4CC5C(CC4CC(C1)C23)C1CCCC2C3CCCCC3C3CCCC5C3C21","selfies":"[C][C][C][C][C][C][C][C][C][C][C][Branch1][P][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][S][C][Ring1][#C][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=C][Ring2][Ring1][C]","label":"3-9-10-11-12-13-14-19-22","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.8421,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -2_7 -2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne 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\n\n"},{"idBenzenoid":80,"inchi":"1S/C37H58/c1-3-8-28-22(6-1)13-15-25-18-26-19-27-20-35-30(31-10-5-11-32(37(27)31)34(26)21-33(25)28)17-16-24-14-12-23-7-2-4-9-29(23)36(24)35/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1CC3CC4CC5C(CCC6CCC7CCCCC7C65)C5CCCC(C3CC12)C45","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=C][C][C][C][C][C][Branch1][=N][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][N][Ring2][Ring1][P][C][Ring2][Ring1][=Branch2][Ring1][=Branch2]","label":"3-13-18-19-20-21-22-27-30","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne 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\n \n 3046.0\n 1.785\n A\n \n \n 3048.0\n 2.779\n A\n \n \n 3049.0\n 2.033\n A\n \n \n 3050.0\n 6.333\n A\n \n \n 3050.0\n 4.79\n A\n \n \n 3052.0\n 19.84\n A\n \n \n 3057.0\n 5.785\n A\n \n \n 3060.0\n 22.81\n A\n \n \n 3060.0\n 5.142\n A\n \n \n 3062.0\n 10.44\n A\n \n \n 3070.0\n 47.42\n A\n \n \n 3071.0\n 59.49\n A\n \n \n 3076.0\n 47.4\n A\n \n \n 3080.0\n 57.6\n A\n \n \n 3084.0\n 23.31\n A\n \n \n 3088.0\n 18.29\n A\n \n \n 3092.0\n 2.412\n A\n \n \n 3098.0\n 2.878\n A\n \n \n 3103.0\n 34.55\n A\n \n \n 3112.0\n 23.92\n A\n \n \n 3114.0\n 5.699\n A\n \n \n \n \n\n"},{"idBenzenoid":81,"inchi":"1S/C38H22/c1-2-7-25-20-37-27(17-24(25)6-1)11-13-32-33-14-12-28-19-29-18-26-10-9-23-5-3-4-8-31(23)36(26)21-30(29)22-38(28)35(33)16-15-34(32)37/h1-22H","smiles":"c1ccc2cc3c(ccc4c3ccc3c5cc6cc7c(ccc8ccccc87)cc6cc5ccc34)cc2c1","selfies":"[C][=C][C][=C][C][=C][C][Branch2][Ring2][S][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2][=C][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1]","label":"1-11-21-30-40-49-58-66-67","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.3636,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -8_11 -8_12\ne -9_10 -10_11\ne -5_10 -6_11\ne -5_10 -4_11\ne -6_11 -6_12\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -8_12 -9_13\ne -8_12 -7_13\ne -9_13 -10_12\ne -10_12 -10_11\ne -6_12 -7_13\ne -6_12 -5_13\ne -4_12 -5_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -9_10 -8_11 -8_12 -9_13 -10_12 -10_11 \nh -7_10 -6_11 -6_12 -7_13 -8_12 -8_11 \nh -5_10 -4_11 -4_12 -5_13 -6_12 -6_11 \n","geometry":"C 3.282795 -7.436780 -0.000000 \nC 3.121155 -6.055990 -0.000000 \nC 4.571865 -8.000480 -0.000000 \nC 4.232985 -5.182600 -0.000000 \nC 5.681755 -7.167190 -0.000000 \nC 5.539265 -5.760640 -0.000000 \nC 6.704315 -4.905540 -0.000000 \nC 4.096685 -3.719720 -0.000000 \nC 6.590315 -3.551640 -0.000000 \nC 2.864305 -3.072470 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739.0 744.0 745.0 754.0 760.0 774.0 776.0 781.0 790.0 793.0 806.0 813.0 819.0 819.0 845.0 847.0 848.0 857.0 868.0 874.0 875.0 879.0 900.0 901.0 902.0 911.0 930.0 936.0 938.0 951.0 956.0 968.0 970.0 980.0 982.0 985.0 1009.0 1017.0 1039.0 1060.0 1095.0 1122.0 1140.0 1142.0 1155.0 1161.0 1169.0 1174.0 1174.0 1191.0 1197.0 1202.0 1215.0 1220.0 1224.0 1238.0 1241.0 1253.0 1262.0 1269.0 1278.0 1283.0 1292.0 1297.0 1308.0 1321.0 1336.0 1340.0 1344.0 1353.0 1378.0 1379.0 1385.0 1393.0 1405.0 1413.0 1416.0 1425.0 1433.0 1449.0 1457.0 1470.0 1478.0 1485.0 1516.0 1533.0 1534.0 1535.0 1551.0 1564.0 1576.0 1585.0 1590.0 1600.0 1602.0 1607.0 1608.0 3046.0 3046.0 3047.0 3049.0 3049.0 3050.0 3052.0 3053.0 3055.0 3060.0 3067.0 3068.0 3069.0 3070.0 3072.0 3079.0 3083.0 3087.0 3091.0 3093.0 3102.0 3115.0","intensities":"0.0836 0.0022 0.0078 0.0542 0.149 0.1793 0.0139 0.5094 0.0406 0.295 0.3642 0.107 0.0651 0.1544 0.9703 1.238 2.888 0.2634 0.0575 3.238 1.275 0.8125 0.0874 1.137 0.0432 0.7982 1.629 1.469 0.6203 4.953 6.518 8.524 3.52 2.215 3.754 11.33 0.9576 0.0051 0.5091 2.364 5.115 5.116 1.295 0.0001 1.104 7.92 1.813 2.942 0.8988 3.998 2.819 8.602 3.201 12.25 0.5833 21.71 43.84 13.14 0.0316 1.302 0.6628 1.644 3.975 1.741 1.24 43.11 0.7478 10.48 24.72 0.0706 4.353 0.1931 28.01 0.3628 3.918 0.9026 51.79 67.49 0.8283 0.7871 28.09 0.1948 1.587 7.174 4.7 0.5011 2.309 0.3236 1.437 0.0005 0.0175 2.017 0.8531 3.283 0.0176 1.245 2.032 9.636 0.9591 1.311 1.485 1.565 1.012 4.586 0.7385 0.0466 1.594 0.6727 1.161 4.487 12.44 0.5163 11.05 3.127 3.734 1.561 1.471 0.3634 0.9293 0.212 3.107 0.001 6.176 8.767 2.75 0.3535 0.0401 0.8149 0.5102 0.1263 0.1543 0.2775 1.384 0.3725 17.1 9.541 13.84 34.77 1.928 1.805 0.7813 1.393 5.874 0.8019 0.6976 0.1786 0.2927 1.531 1.191 0.6266 6.001 2.618 0.7039 6.762 1.638 6.578 24.39 3.054 0.3657 4.421 45.62 5.981 8.731 38.35 21.52 44.83 7.127 42.04 66.36 1.165 27.57 0.0101 21.28 37.96","zeroPointEnergy":0.480645,"finalEnergy":-1461.062044,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-2-7-25-20-37-27(17-24(25)6-1)11-13-32-33-14-12-28-19-29-18-26-10-9-23-5-3-4-8-31(23)36(26)21-30(29)22-38(28)35(33)16-15-34(32)37/h1-22H\n \n 478.5828\n -1461.062044\n 0.480645\n C38H22\n 0\n Cs\n B3LYP\n 6\n 8\n 0\n 8\n 0\n \n \n 1\n 3.282795\n -7.436780\n -0.000000\n 6\n \n \n 2\n 3.121155\n -6.055990\n -0.000000\n 6\n \n \n 3\n 4.571865\n -8.000480\n -0.000000\n 6\n \n \n 4\n 4.232985\n -5.182600\n -0.000000\n 6\n \n \n 5\n 5.681755\n -7.167190\n -0.000000\n 6\n \n \n 6\n 5.539265\n -5.760640\n -0.000000\n 6\n \n \n 7\n 6.704315\n -4.905540\n -0.000000\n 6\n \n \n 8\n 4.096685\n -3.719720\n -0.000000\n 6\n \n \n 9\n 6.590315\n -3.551640\n -0.000000\n 6\n \n \n 10\n 2.864305\n -3.072470\n -0.000000\n 6\n \n \n 11\n 5.299215\n -2.905540\n -0.000000\n 6\n \n \n 12\n 2.746055\n -1.660760\n -0.000000\n 6\n \n \n 13\n 5.197015\n -1.516680\n -0.000000\n 6\n \n \n 14\n 1.486405\n -1.016240\n -0.000000\n 6\n \n \n 15\n 3.946785\n -0.857830\n -0.000000\n 6\n \n \n 16\n 1.356385\n 0.372250\n -0.000000\n 6\n \n \n 17\n 3.814475\n 0.547500\n -0.000000\n 6\n \n \n 18\n -1.160875\n 0.332500\n 0.000000\n 6\n \n \n 19\n -2.381665\n 0.969410\n 0.000000\n 6\n \n \n 20\n 0.058645\n 1.055800\n 0.000000\n 6\n \n \n 21\n -2.485655\n 2.383440\n 0.000000\n 6\n \n \n 22\n 2.566945\n 1.169000\n -0.000000\n 6\n \n \n 23\n -0.003425\n 2.477520\n 0.000000\n 6\n \n \n 24\n 2.449025\n 2.602080\n -0.000000\n 6\n \n \n 25\n -5.004075\n 2.369290\n 0.000000\n 6\n \n \n 26\n -6.247595\n 3.033880\n 0.000000\n 6\n \n \n 27\n -3.786655\n 3.057540\n 0.000000\n 6\n \n \n 28\n -7.488125\n 2.322960\n 0.000000\n 6\n \n \n 29\n -6.276975\n 4.476070\n 0.000000\n 6\n \n \n 30\n -8.688575\n 2.996280\n 0.000000\n 6\n \n \n 31\n -1.282565\n 3.145680\n 0.000000\n 6\n \n \n 32\n -3.825515\n 4.501560\n 0.000000\n 6\n \n \n 33\n 1.236735\n 3.220330\n -0.000000\n 6\n \n \n 34\n -1.382675\n 4.586430\n 0.000000\n 6\n \n \n 35\n -7.542585\n 5.140770\n 0.000000\n 6\n \n \n 36\n -5.053175\n 5.169670\n 0.000000\n 6\n \n \n 37\n -8.716205\n 4.421930\n 0.000000\n 6\n \n \n 38\n -2.584535\n 5.226230\n 0.000000\n 6\n \n \n 39\n 2.409275\n -8.080910\n -0.000000\n 1\n \n \n 40\n 2.115525\n -5.652020\n -0.000000\n 1\n \n \n 41\n 4.695885\n -9.078510\n -0.000000\n 1\n \n \n 42\n 6.682945\n -7.588970\n -0.000000\n 1\n \n \n 43\n 7.682565\n -5.377510\n -0.000000\n 1\n \n \n 44\n 7.474865\n -2.921370\n -0.000000\n 1\n \n \n 45\n 1.944315\n -3.646800\n -0.000000\n 1\n \n \n 46\n 6.105425\n -0.919630\n -0.000000\n 1\n \n \n 47\n 0.607795\n -1.651280\n -0.000000\n 1\n \n \n 48\n 4.711345\n 1.161730\n -0.000000\n 1\n \n \n 49\n -1.146835\n -0.750260\n 0.000000\n 1\n \n \n 50\n -3.277925\n 0.361750\n 0.000000\n 1\n \n \n 51\n 3.362235\n 3.190220\n -0.000000\n 1\n \n \n 52\n -5.022505\n 1.285340\n 0.000000\n 1\n \n \n 53\n -7.465055\n 1.236730\n 0.000000\n 1\n \n \n 54\n -9.623565\n 2.445210\n 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405.0\n 0.0432\n A\"\n \n \n 415.0\n 0.7982\n A'\n \n \n 420.0\n 1.629\n A\"\n \n \n 430.0\n 1.469\n A'\n \n \n 453.0\n 0.6203\n A\"\n \n \n 459.0\n 4.953\n A'\n \n \n 461.0\n 6.518\n A\"\n \n \n 468.0\n 8.524\n A\"\n \n \n 477.0\n 3.52\n A'\n \n \n 496.0\n 2.215\n A'\n \n \n 510.0\n 3.754\n A'\n \n \n 517.0\n 11.33\n A'\n \n \n 521.0\n 0.9576\n A\"\n \n \n 532.0\n 0.0051\n A\"\n \n \n 533.0\n 0.5091\n A\"\n \n \n 545.0\n 2.364\n A'\n \n \n 549.0\n 5.115\n A'\n \n \n 549.0\n 5.116\n A\"\n \n \n 583.0\n 1.295\n A'\n \n \n 591.0\n 0.0001\n A\"\n \n \n 599.0\n 1.104\n A\"\n \n \n 612.0\n 7.92\n A'\n \n \n 630.0\n 1.813\n A'\n \n \n 639.0\n 2.942\n A'\n \n \n 661.0\n 0.8988\n A\"\n \n \n 676.0\n 3.998\n A'\n \n \n 683.0\n 2.819\n A\"\n \n \n 702.0\n 8.602\n A'\n \n \n 719.0\n 3.201\n A'\n \n \n 729.0\n 12.25\n A\"\n \n \n 737.0\n 0.5833\n A'\n \n \n 739.0\n 21.71\n A\"\n \n \n 744.0\n 43.84\n A\"\n \n \n 745.0\n 13.14\n A\"\n \n \n 754.0\n 0.0316\n A\"\n \n \n 760.0\n 1.302\n A'\n \n \n 774.0\n 0.6628\n A\"\n \n \n 776.0\n 1.644\n A\"\n \n \n 781.0\n 3.975\n A'\n \n \n 790.0\n 1.741\n A\"\n \n \n 793.0\n 1.24\n A'\n \n \n 806.0\n 43.11\n A\"\n \n \n 813.0\n 0.7478\n A'\n \n \n 819.0\n 10.48\n A\"\n \n \n 819.0\n 24.72\n A\"\n \n \n 845.0\n 0.0706\n A\"\n \n \n 847.0\n 4.353\n A'\n \n \n 848.0\n 0.1931\n A\"\n \n \n 857.0\n 28.01\n A'\n \n \n 868.0\n 0.3628\n A\"\n \n \n 874.0\n 3.918\n A\"\n \n \n 875.0\n 0.9026\n A'\n \n \n 879.0\n 51.79\n A\"\n \n \n 900.0\n 67.49\n A\"\n \n \n 901.0\n 0.8283\n A'\n \n \n 902.0\n 0.7871\n A\"\n \n \n 911.0\n 28.09\n A\"\n \n \n 930.0\n 0.1948\n A'\n \n \n 936.0\n 1.587\n A\"\n \n \n 938.0\n 7.174\n A\"\n \n \n 951.0\n 4.7\n A\"\n \n \n 956.0\n 0.5011\n A\"\n \n \n 968.0\n 2.309\n A\"\n \n \n 970.0\n 0.3236\n A\"\n \n \n 980.0\n 1.437\n A'\n \n \n 982.0\n 0.0005\n A\"\n \n \n 985.0\n 0.0175\n A\"\n \n \n 1009.0\n 2.017\n A'\n \n \n 1017.0\n 0.8531\n A'\n \n \n 1039.0\n 3.283\n A'\n \n \n 1060.0\n 0.0176\n A'\n \n \n 1095.0\n 1.245\n A'\n \n \n 1122.0\n 2.032\n A'\n \n \n 1140.0\n 9.636\n A'\n \n \n 1142.0\n 0.9591\n A'\n \n \n 1155.0\n 1.311\n A'\n \n \n 1161.0\n 1.485\n A'\n \n \n 1169.0\n 1.565\n A'\n \n \n 1174.0\n 1.012\n A'\n \n \n 1174.0\n 4.586\n A'\n \n \n 1191.0\n 0.7385\n A'\n \n \n 1197.0\n 0.0466\n A'\n \n \n 1202.0\n 1.594\n A'\n \n \n 1215.0\n 0.6727\n A'\n \n \n 1220.0\n 1.161\n A'\n \n \n 1224.0\n 4.487\n A'\n \n \n 1238.0\n 12.44\n A'\n \n \n 1241.0\n 0.5163\n A'\n \n \n 1253.0\n 11.05\n A'\n \n \n 1262.0\n 3.127\n A'\n \n \n 1269.0\n 3.734\n A'\n \n \n 1278.0\n 1.561\n A'\n \n \n 1283.0\n 1.471\n A'\n \n \n 1292.0\n 0.3634\n A'\n \n \n 1297.0\n 0.9293\n A'\n \n \n 1308.0\n 0.212\n A'\n \n \n 1321.0\n 3.107\n A'\n \n \n 1336.0\n 0.001\n A'\n \n \n 1340.0\n 6.176\n A'\n \n \n 1344.0\n 8.767\n A'\n \n \n 1353.0\n 2.75\n A'\n \n \n 1378.0\n 0.3535\n A'\n \n \n 1379.0\n 0.0401\n A'\n \n \n 1385.0\n 0.8149\n A'\n \n \n 1393.0\n 0.5102\n A'\n \n \n 1405.0\n 0.1263\n A'\n \n \n 1413.0\n 0.1543\n A'\n \n 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7.127\n A'\n \n \n 3079.0\n 42.04\n A'\n \n \n 3083.0\n 66.36\n A'\n \n \n 3087.0\n 1.165\n A'\n \n \n 3091.0\n 27.57\n A'\n \n \n 3093.0\n 0.0101\n A'\n \n \n 3102.0\n 21.28\n A'\n \n \n 3115.0\n 37.96\n A'\n \n \n \n \n\n"},{"idBenzenoid":82,"inchi":"1S/C36H20/c1-2-12-26-22(6-1)18-23-9-4-11-25-20-33-28-14-15-29-30-13-5-8-21-7-3-10-24(34(21)30)19-32(29)27(28)16-17-31(33)36(26)35(23)25/h1-20H","smiles":"c1ccc2c(c1)cc1cccc3cc4c5ccc6c(cc7cccc8cccc6c87)c5ccc4c2c13","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][P][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][S][=C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]","label":"3-12-13-18-20-21-28-29-38","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.65,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 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\n\n"},{"idBenzenoid":84,"inchi":"1S/C37H58/c1-3-9-27-22(6-1)16-17-30-29(27)18-19-31-33(30)20-25-8-5-11-32-35(25)34(31)21-26-15-14-24-13-12-23-7-2-4-10-28(23)36(24)37(26)32/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1C2CCC2C1CC1CCCC3C1C2CC1CCC2CCC4CCCCC4C2C13","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][=C][Ring2][Ring1][C]","label":"3-4-10-11-12-18-20-28-29","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne 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4.604 1.219 2.569 29.81 53.28 46.53 4.937 10.3 28.87 0.7265 15.57 18.58 6.167 1.941 2.65 0.9807 1.521 0.219 2.732 0.7791 0.8894 0.9403 0.4745 0.6275 0.1414 0.6521 1.781 7.203 1.16 1.257 0.1271 1.544 0.9562 0.7557 2.937 2.163 2.069 4.086 3.472 0.4822 0.5744 1.872 1.366 1.075 2.148 6.59 1.193 0.4107 4.345 7.253 5.601 3.439 1.872 9.459 0.1549 0.3496 0.8894 0.6173 2.051 0.0601 5.092 2.22 0.4869 6.658 6.332 0.2078 3.88 3.359 1.189 2.865 5.703 8.644 1.558 6.194 4.247 3.861 1.476 2.191 4.109 3.831 2.44 1.963 4.169 2.371 1.305 2.649 2.711 0.9101 4.812 1.554 8.98 8.767 15.98 12.74 3.859 49.6 47.34 26.02 38.9 57.39 0.7383 29.93 3.369 56.2 6.211 6.718 5.934","zeroPointEnergy":0.462369,"finalEnergy":-1422.334699,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-3-9-27-22(6-1)16-17-30-29(27)18-19-31-33(30)20-25-8-5-11-32-35(25)34(31)21-26-15-14-24-13-12-23-7-2-4-10-28(23)36(24)37(26)32/h22-37H,1-21H2\n \n 465.56412\n -1422.334699\n 0.462369\n C37H21\n 0\n C1\n B3LYP\n 2\n 8\n 3\n 8\n 0\n \n \n 1\n -1.900603\n -2.845841\n -1.348874\n 6\n \n \n 2\n -0.522056\n -2.895361\n -1.168338\n 6\n \n \n 3\n -2.612048\n -1.674229\n -1.082411\n 6\n \n \n 4\n 0.189725\n -1.732357\n -0.779572\n 6\n \n \n 5\n -5.299403\n -2.256832\n 1.743879\n 6\n \n \n 6\n -4.462906\n -1.299559\n 1.195386\n 6\n \n \n 7\n -6.699831\n -2.165575\n 1.580092\n 6\n \n \n 8\n -4.973203\n -0.199371\n 0.450771\n 6\n \n \n 9\n -1.965494\n -0.500499\n -0.611886\n 6\n \n \n 10\n -7.235312\n -1.074267\n 0.922768\n 6\n \n \n 11\n -6.400508\n -0.057493\n 0.386821\n 6\n \n \n 12\n -6.971495\n 1.147308\n -0.133866\n 6\n \n \n 13\n -4.122498\n 0.843866\n -0.121322\n 6\n \n \n 14\n -6.168726\n 2.204830\n -0.455949\n 6\n \n \n 15\n 1.598268\n -1.746487\n -0.660997\n 6\n \n \n 16\n -0.533474\n -0.512458\n -0.539038\n 6\n \n \n 17\n 2.348562\n -0.600771\n -0.322683\n 6\n \n \n 18\n -2.689661\n 0.733749\n -0.331851\n 6\n \n \n 19\n 0.206387\n 0.693389\n -0.297630\n 6\n \n \n 20\n -4.741992\n 2.096688\n -0.411972\n 6\n \n \n 21\n -1.919821\n 1.940804\n -0.373123\n 6\n \n \n 22\n -3.941594\n 3.263186\n -0.623977\n 6\n \n \n 23\n 3.798163\n -0.642447\n -0.171466\n 6\n \n \n 24\n 1.653684\n 0.638356\n -0.136467\n 6\n \n \n 25\n 4.533138\n -1.860161\n -0.346299\n 6\n \n \n 26\n 4.513224\n 0.542173\n 0.160901\n 6\n \n \n 27\n 5.893471\n -1.906559\n -0.209713\n 6\n \n \n 28\n -0.507609\n 1.895559\n -0.313864\n 6\n \n \n 29\n 2.406416\n 1.787328\n 0.217015\n 6\n \n \n 30\n -2.582164\n 3.203523\n -0.511979\n 6\n \n \n 31\n 5.961860\n 0.503804\n 0.303639\n 6\n \n \n 32\n 3.774231\n 1.745625\n 0.357467\n 6\n \n \n 33\n 6.649127\n -0.737199\n 0.114898\n 6\n \n \n 34\n 6.740324\n 1.648469\n 0.622603\n 6\n \n \n 35\n 8.060661\n -0.790406\n 0.251648\n 6\n \n \n 36\n 8.117702\n 1.572165\n 0.750427\n 6\n \n \n 37\n 8.788301\n 0.342851\n 0.564682\n 6\n \n \n 38\n -2.433056\n -3.721914\n -1.705034\n 1\n \n \n 39\n 0.028531\n -3.812077\n -1.356870\n 1\n \n \n 40\n -3.679299\n -1.657902\n -1.252315\n 1\n \n \n 41\n -3.396560\n -1.380583\n 1.354968\n 1\n \n \n 42\n -4.874488\n -3.076421\n 2.314558\n 1\n \n \n 43\n -7.348159\n -2.929383\n 1.997172\n 1\n \n \n 44\n -8.311919\n -0.957515\n 0.835768\n 1\n \n \n 45\n -8.052598\n 1.229096\n -0.194453\n 1\n \n \n 46\n -6.599785\n 3.155650\n -0.755556\n 1\n \n \n 47\n 2.094516\n -2.690388\n -0.848598\n 1\n \n \n 48\n -4.444025\n 4.206814\n -0.814419\n 1\n \n \n 49\n 4.007245\n -2.774048\n -0.590311\n 1\n \n \n 50\n 6.424285\n -2.844117\n -0.347722\n 1\n \n \n 51\n 0.016138\n 2.844394\n -0.303545\n 1\n \n \n 52\n 1.896628\n 2.724461\n 0.405156\n 1\n \n \n 53\n -1.975589\n 4.101595\n -0.579676\n 1\n \n \n 54\n 4.290972\n 2.655170\n 0.636112\n 1\n \n \n 55\n 6.260024\n 2.608171\n 0.769155\n 1\n \n \n 56\n 8.561160\n 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\n \n 509.0\n 2.983\n A\n \n \n 520.0\n 7.68\n A\n \n \n 523.0\n 1.621\n A\n \n \n 533.0\n 0.7956\n A\n \n \n 535.0\n 5.348\n A\n \n \n 554.0\n 1.159\n A\n \n \n 566.0\n 0.3342\n A\n \n \n 572.0\n 2.062\n A\n \n \n 583.0\n 5.963\n A\n \n \n 591.0\n 11.0\n A\n \n \n 603.0\n 1.178\n A\n \n \n 615.0\n 13.58\n A\n \n \n 640.0\n 0.7563\n A\n \n \n 641.0\n 6.262\n A\n \n \n 655.0\n 3.086\n A\n \n \n 660.0\n 4.801\n A\n \n \n 700.0\n 7.398\n A\n \n \n 704.0\n 3.22\n A\n \n \n 713.0\n 11.98\n A\n \n \n 714.0\n 0.6539\n A\n \n \n 729.0\n 2.175\n A\n \n \n 744.0\n 29.29\n A\n \n \n 749.0\n 27.11\n A\n \n \n 751.0\n 10.1\n A\n \n \n 757.0\n 1.547\n A\n \n \n 770.0\n 17.57\n A\n \n \n 777.0\n 6.901\n A\n \n \n 779.0\n 6.407\n A\n \n \n 790.0\n 4.604\n A\n \n \n 796.0\n 1.219\n A\n \n \n 800.0\n 2.569\n A\n \n \n 814.0\n 29.81\n A\n \n \n 817.0\n 53.28\n A\n \n \n 828.0\n 46.53\n A\n \n \n 838.0\n 4.937\n A\n \n \n 842.0\n 10.3\n A\n \n \n 862.0\n 28.87\n A\n \n \n 865.0\n 0.7265\n A\n \n \n 866.0\n 15.57\n A\n \n \n 871.0\n 18.58\n A\n \n \n 880.0\n 6.167\n A\n \n \n 892.0\n 1.941\n A\n \n \n 902.0\n 2.65\n A\n \n \n 932.0\n 0.9807\n A\n \n \n 936.0\n 1.521\n A\n \n \n 942.0\n 0.219\n A\n \n \n 947.0\n 2.732\n A\n \n \n 956.0\n 0.7791\n A\n \n \n 956.0\n 0.8894\n A\n \n \n 966.0\n 0.9403\n A\n \n \n 967.0\n 0.4745\n A\n \n \n 976.0\n 0.6275\n A\n \n \n 982.0\n 0.1414\n A\n \n \n 985.0\n 0.6521\n A\n \n \n 1019.0\n 1.781\n A\n \n \n 1032.0\n 7.203\n A\n \n \n 1035.0\n 1.16\n A\n \n \n 1057.0\n 1.257\n A\n \n \n 1061.0\n 0.1271\n A\n \n \n 1080.0\n 1.544\n A\n \n \n 1105.0\n 0.9562\n A\n \n \n 1136.0\n 0.7557\n A\n \n \n 1142.0\n 2.937\n A\n \n \n 1153.0\n 2.163\n A\n \n \n 1155.0\n 2.069\n A\n \n \n 1159.0\n 4.086\n A\n \n \n 1165.0\n 3.472\n A\n \n \n 1167.0\n 0.4822\n A\n \n \n 1176.0\n 0.5744\n A\n \n \n 1184.0\n 1.872\n A\n \n \n 1188.0\n 1.366\n A\n \n \n 1201.0\n 1.075\n A\n \n \n 1213.0\n 2.148\n A\n \n \n 1216.0\n 6.59\n A\n \n \n 1218.0\n 1.193\n A\n \n \n 1231.0\n 0.4107\n A\n \n \n 1239.0\n 4.345\n A\n \n \n 1249.0\n 7.253\n A\n \n \n 1257.0\n 5.601\n A\n \n \n 1266.0\n 3.439\n A\n \n \n 1287.0\n 1.872\n A\n \n \n 1297.0\n 9.459\n A\n \n \n 1306.0\n 0.1549\n A\n \n \n 1317.0\n 0.3496\n A\n \n \n 1324.0\n 0.8894\n A\n \n \n 1333.0\n 0.6173\n A\n \n \n 1344.0\n 2.051\n A\n \n \n 1347.0\n 0.0601\n A\n \n \n 1351.0\n 5.092\n A\n \n \n 1363.0\n 2.22\n A\n \n \n 1378.0\n 0.4869\n A\n \n \n 1388.0\n 6.658\n A\n \n \n 1406.0\n 6.332\n A\n \n \n 1410.0\n 0.2078\n A\n \n \n 1420.0\n 3.88\n A\n \n \n 1425.0\n 3.359\n A\n \n \n 1431.0\n 1.189\n A\n \n \n 1446.0\n 2.865\n A\n \n \n 1453.0\n 5.703\n A\n \n \n 1473.0\n 8.644\n A\n \n \n 1482.0\n 1.558\n A\n \n \n 1488.0\n 6.194\n A\n \n \n 1502.0\n 4.247\n A\n \n \n 1512.0\n 3.861\n A\n \n \n 1520.0\n 1.476\n A\n \n \n 1524.0\n 2.191\n A\n \n \n 1531.0\n 4.109\n A\n \n \n 1533.0\n 3.831\n A\n \n \n 1558.0\n 2.44\n A\n \n \n 1569.0\n 1.963\n A\n \n \n 1583.0\n 4.169\n A\n \n \n 1587.0\n 2.371\n A\n \n \n 1597.0\n 1.305\n A\n \n \n 1599.0\n 2.649\n A\n \n \n 3049.0\n 2.711\n A\n \n \n 3049.0\n 0.9101\n A\n \n \n 3050.0\n 4.812\n A\n \n \n 3051.0\n 1.554\n A\n \n \n 3054.0\n 8.98\n A\n \n \n 3054.0\n 8.767\n A\n \n \n 3061.0\n 15.98\n A\n \n \n 3063.0\n 12.74\n A\n \n \n 3070.0\n 3.859\n A\n \n \n 3071.0\n 49.6\n A\n \n \n 3072.0\n 47.34\n A\n \n \n 3073.0\n 26.02\n A\n \n \n 3077.0\n 38.9\n A\n \n \n 3080.0\n 57.39\n A\n \n \n 3082.0\n 0.7383\n A\n \n \n 3083.0\n 29.93\n A\n \n \n 3092.0\n 3.369\n A\n \n \n 3104.0\n 56.2\n A\n \n \n 3105.0\n 6.211\n A\n \n \n 3113.0\n 6.718\n A\n \n \n 3116.0\n 5.934\n A\n \n \n \n \n\n"},{"idBenzenoid":85,"inchi":"1S/C34H20/c1-3-9-25-21(7-1)13-14-23-20-32-24(19-31(23)25)16-18-30-29-17-15-22-8-2-4-10-26(22)33(29)27-11-5-6-12-28(27)34(30)32/h1-20H","smiles":"c1ccc2c(c1)ccc1cc3c(ccc4c5ccc6ccccc6c5c5ccccc5c34)cc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#C]","label":"3-10-11-12-18-19-27-29","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.6,"graphFile":"p DIMACS 34 41 8\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -4_7 -4_8\ne -1_6 0_7\ne 1_6 0_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -8_8 -8_7\ne -4_8 -5_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \n","geometry":"C -0.523874 -2.541647 -0.219968 \nC 0.824988 -2.599013 -0.412276 \nC -1.212857 -1.290797 -0.043116 \nC 1.627665 -1.421727 -0.294769 \nC -3.336546 -2.491841 0.516593 \nC -2.655375 -1.280627 0.159251 \nC -4.688765 -2.525482 0.706612 \nC -3.391368 -0.075185 0.071146 \nC -0.486544 -0.083988 -0.139034 \nC -5.491176 -1.384051 0.409288 \nC -4.849583 -0.159078 0.020410 \nC -6.907619 -1.474350 0.428072 \nC -5.695342 0.864344 -0.499543 \nC -2.649708 1.178098 -0.005479 \nC -7.695958 -0.424435 -0.002539 \nC -7.075266 0.738028 -0.508323 \nC 3.030865 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5.489784 -2.522097 -0.772190 \nH 7.939130 -2.572833 -0.750387 \nH 3.510519 2.865297 0.994808 \nH -0.792295 4.516336 -0.857416 \nH 8.038086 1.498323 0.637860 \nH 5.973240 2.732569 1.022846 \nH 9.238614 -0.564952 -0.042800 \n","weight":428.52396,"diameter":6,"frequencies":"21.0 36.0 46.0 72.0 83.0 98.0 119.0 136.0 149.0 161.0 192.0 202.0 213.0 243.0 265.0 275.0 298.0 324.0 355.0 375.0 379.0 397.0 400.0 418.0 425.0 435.0 461.0 488.0 495.0 501.0 505.0 517.0 529.0 536.0 546.0 556.0 574.0 593.0 602.0 623.0 631.0 636.0 648.0 676.0 691.0 692.0 713.0 718.0 731.0 742.0 745.0 755.0 760.0 763.0 776.0 785.0 790.0 802.0 813.0 817.0 827.0 847.0 866.0 868.0 870.0 877.0 881.0 887.0 922.0 939.0 947.0 951.0 961.0 962.0 966.0 969.0 976.0 982.0 983.0 995.0 1004.0 1034.0 1036.0 1059.0 1071.0 1090.0 1101.0 1119.0 1141.0 1149.0 1155.0 1159.0 1167.0 1171.0 1180.0 1195.0 1199.0 1213.0 1216.0 1219.0 1233.0 1244.0 1256.0 1271.0 1287.0 1300.0 1301.0 1310.0 1323.0 1335.0 1339.0 1342.0 1358.0 1373.0 1384.0 1411.0 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2.36 0.4474 14.7 3.064 1.174 1.861 0.7038 0.9196 13.08 4.534 4.093 24.33 2.468 17.07 6.548 0.4604 0.9852 0.5455 3.119 4.977 2.143 0.7063 1.607 3.732 0.2953 2.278 4.16 2.791 12.08 4.018 15.14 22.49 11.0 32.39 34.39 41.55 61.54 41.32 1.389 3.693 3.719 31.99 7.423 13.07","zeroPointEnergy":0.434498,"finalEnergy":-1307.436454,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H20/c1-3-9-25-21(7-1)13-14-23-20-32-24(19-31(23)25)16-18-30-29-17-15-22-8-2-4-10-26(22)33(29)27-11-5-6-12-28(27)34(30)32/h1-20H\n \n 428.52396\n -1307.436454\n 0.434498\n C34H20\n 0\n C1\n B3LYP\n 2\n 6\n 0\n 12\n 0\n \n \n 1\n -0.523874\n -2.541647\n -0.219968\n 6\n \n \n 2\n 0.824988\n -2.599013\n -0.412276\n 6\n \n \n 3\n -1.212857\n -1.290797\n -0.043116\n 6\n \n \n 4\n 1.627665\n -1.421727\n -0.294769\n 6\n \n \n 5\n -3.336546\n -2.491841\n 0.516593\n 6\n \n \n 6\n -2.655375\n -1.280627\n 0.159251\n 6\n \n \n 7\n -4.688765\n -2.525482\n 0.706612\n 6\n \n \n 8\n -3.391368\n -0.075185\n 0.071146\n 6\n \n \n 9\n -0.486544\n -0.083988\n -0.139034\n 6\n \n \n 10\n -5.491176\n -1.384051\n 0.409288\n 6\n \n \n 11\n -4.849583\n -0.159078\n 0.020410\n 6\n \n \n 12\n -6.907619\n -1.474350\n 0.428072\n 6\n \n \n 13\n -5.695342\n 0.864344\n -0.499543\n 6\n \n \n 14\n -2.649708\n 1.178098\n -0.005479\n 6\n \n \n 15\n -7.695958\n -0.424435\n -0.002539\n 6\n \n \n 16\n -7.075266\n 0.738028\n -0.508323\n 6\n \n \n 17\n 3.030865\n -1.510941\n -0.308642\n 6\n \n \n 18\n 0.976388\n -0.152086\n -0.081781\n 6\n \n \n 19\n 3.856614\n -0.414413\n -0.045199\n 6\n \n \n 20\n -1.232426\n 1.163796\n -0.242577\n 6\n \n \n 21\n 1.813356\n 0.920084\n 0.284919\n 6\n \n \n 22\n -3.265002\n 2.445246\n 0.202250\n 6\n \n \n 23\n -0.620628\n 2.391315\n -0.625852\n 6\n \n \n 24\n -2.601067\n 3.635183\n -0.043876\n 6\n \n \n 25\n 5.318413\n -0.481113\n -0.058566\n 6\n \n \n 26\n 3.212708\n 0.820972\n 0.311967\n 6\n \n \n 27\n 6.030433\n -1.639506\n -0.450069\n 6\n \n \n 28\n 6.068303\n 0.670439\n 0.334806\n 6\n \n \n 29\n 7.418979\n -1.670861\n -0.444063\n 6\n \n \n 30\n 4.018075\n 1.948536\n 0.708901\n 6\n \n \n 31\n -1.288732\n 3.601606\n -0.550088\n 6\n \n \n 32\n 7.482504\n 0.615432\n 0.334351\n 6\n \n \n 33\n 5.377266\n 1.875393\n 0.723175\n 6\n \n \n 34\n 8.153806\n -0.536663\n -0.046500\n 6\n \n \n 35\n -1.097234\n -3.457384\n -0.274644\n 1\n \n \n 36\n 1.314943\n -3.548255\n -0.607786\n 1\n \n \n 37\n -2.760893\n -3.388006\n 0.706280\n 1\n \n \n 38\n -5.177138\n -3.437555\n 1.036649\n 1\n \n \n 39\n -7.360711\n -2.404882\n 0.758301\n 1\n \n \n 40\n -5.257632\n 1.739649\n -0.957251\n 1\n \n \n 41\n -8.777904\n -0.506678\n 0.006151\n 1\n \n \n 42\n -7.681551\n 1.534000\n -0.929104\n 1\n \n \n 43\n 3.463160\n -2.489490\n -0.487903\n 1\n \n \n 44\n 1.381056\n 1.853213\n 0.618944\n 1\n \n \n 45\n -4.271159\n 2.483188\n 0.593920\n 1\n \n \n 46\n 0.386159\n 2.376553\n -1.017590\n 1\n \n \n 47\n -3.100699\n 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1219.0\n 2.283\n A\n \n \n 1233.0\n 2.787\n A\n \n \n 1244.0\n 1.25\n A\n \n \n 1256.0\n 0.1002\n A\n \n \n 1271.0\n 2.599\n A\n \n \n 1287.0\n 0.5412\n A\n \n \n 1300.0\n 1.098\n A\n \n \n 1301.0\n 0.8779\n A\n \n \n 1310.0\n 0.3102\n A\n \n \n 1323.0\n 4.212\n A\n \n \n 1335.0\n 3.737\n A\n \n \n 1339.0\n 0.2397\n A\n \n \n 1342.0\n 3.313\n A\n \n \n 1358.0\n 2.36\n A\n \n \n 1373.0\n 0.4474\n A\n \n \n 1384.0\n 14.7\n A\n \n \n 1411.0\n 3.064\n A\n \n \n 1418.0\n 1.174\n A\n \n \n 1419.0\n 1.861\n A\n \n \n 1423.0\n 0.7038\n A\n \n \n 1431.0\n 0.9196\n A\n \n \n 1446.0\n 13.08\n A\n \n \n 1451.0\n 4.534\n A\n \n \n 1475.0\n 4.093\n A\n \n \n 1483.0\n 24.33\n A\n \n \n 1495.0\n 2.468\n A\n \n \n 1500.0\n 17.07\n A\n \n \n 1525.0\n 6.548\n A\n \n \n 1535.0\n 0.4604\n A\n \n \n 1539.0\n 0.9852\n A\n \n \n 1575.0\n 0.5455\n A\n \n \n 1579.0\n 3.119\n A\n \n \n 1581.0\n 4.977\n A\n \n \n 1587.0\n 2.143\n A\n \n \n 1593.0\n 0.7063\n A\n \n \n 1599.0\n 1.607\n A\n \n \n 1601.0\n 3.732\n A\n \n \n 3047.0\n 0.2953\n A\n \n \n 3050.0\n 2.278\n A\n \n \n 3050.0\n 4.16\n A\n \n \n 3056.0\n 2.791\n A\n \n \n 3057.0\n 12.08\n A\n \n \n 3059.0\n 4.018\n A\n \n \n 3059.0\n 15.14\n A\n \n \n 3062.0\n 22.49\n A\n \n \n 3067.0\n 11.0\n A\n \n \n 3069.0\n 32.39\n A\n \n \n 3076.0\n 34.39\n A\n \n \n 3078.0\n 41.55\n A\n \n \n 3081.0\n 61.54\n A\n \n \n 3089.0\n 41.32\n A\n \n \n 3094.0\n 1.389\n A\n \n \n 3100.0\n 3.693\n A\n \n \n 3110.0\n 3.719\n A\n \n \n 3112.0\n 31.99\n A\n \n \n 3119.0\n 7.423\n A\n \n \n 3124.0\n 13.07\n A\n \n \n \n \n\n"},{"idBenzenoid":86,"inchi":"1S/C37H58/c1-2-9-23-18-34-32(17-22(23)8-1)28-13-5-6-14-29(28)33-20-26-16-25-11-7-15-30-27-12-4-3-10-24(27)19-36(37(25)30)31(26)21-35(33)34/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CC2C1)C1CCCCC1C1CC2CC4CCCC5C6CCCCC6CC(C2CC31)C45","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][N][C][Ring1][S][C][C][Ring2][Ring1][#C][Ring2][Ring1][Ring2][C][Ring1][P][Ring1][=N]","label":"2-9-10-11-21-31-40-41-49","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7143,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne -1_5 -1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne 2_8 3_9\ne 1_9 1_10\ne 4_8 3_9\ne 4_8 5_9\ne 3_9 3_10\ne 5_9 5_10\ne -1_10 0_11\ne 1_10 0_11\ne 1_10 2_11\ne 0_11 0_12\ne 3_10 2_11\ne 3_10 4_11\ne 2_11 2_12\ne 5_10 4_11\ne 0_12 1_13\ne 2_12 1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \nh 2_8 3_9 3_10 2_11 1_10 1_9 \nh 4_8 5_9 5_10 4_11 3_10 3_9 \nh 1_10 2_11 2_12 1_13 0_12 0_11 \n","geometry":"C 5.176745 4.122917 0.000000 \nC 4.251295 3.037357 0.000000 \nC 4.731025 5.427477 0.000000 \nC 4.663115 1.687187 0.000000 \nC 2.844965 3.322667 0.000000 \nC 3.765585 0.621167 0.000000 \nC 3.335945 5.710857 0.000000 \nC 2.416495 4.684037 0.000000 \nC 1.939135 2.241297 0.000000 \nC 4.231475 -0.778463 0.000000 \nC 2.349225 0.907107 0.000000 \nC 5.609765 -1.095173 0.000000 \nC 3.290915 -1.845993 0.000000 \nC 6.061565 -2.408143 0.000000 \nC 1.381085 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\nH 3.078935 -4.003143 0.000000 \nH 5.471885 -4.491033 0.000000 \nH -0.347465 1.060117 -0.000000 \nH 1.204295 -3.616253 0.000000 \nH -1.055635 -4.425123 -0.000000 \nH -2.277805 1.427837 -0.000000 \nH -4.097675 2.979807 -0.000000 \nH -6.531795 3.457637 -0.000000 \nH -8.161935 1.568377 -0.000000 \nH -3.335935 -5.284583 -0.000000 \nH -7.381685 -0.746933 -0.000000 \nH -6.678905 -2.605873 -0.000000 \nH -5.789565 -4.887983 -0.000000 \n","weight":465.56412,"diameter":6,"frequencies":"9.0 23.0 40.0 52.0 60.0 67.0 86.0 99.0 144.0 146.0 149.0 175.0 201.0 223.0 230.0 243.0 269.0 274.0 296.0 310.0 318.0 357.0 373.0 373.0 412.0 413.0 428.0 447.0 449.0 456.0 471.0 473.0 489.0 512.0 516.0 543.0 543.0 552.0 559.0 582.0 586.0 590.0 604.0 608.0 630.0 640.0 655.0 660.0 670.0 695.0 702.0 706.0 710.0 730.0 742.0 744.0 747.0 752.0 754.0 761.0 763.0 767.0 787.0 801.0 824.0 837.0 841.0 843.0 850.0 862.0 865.0 870.0 879.0 884.0 884.0 896.0 911.0 932.0 934.0 937.0 947.0 949.0 961.0 974.0 979.0 981.0 984.0 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2.763 4.774 3.895 0.7564 0.1639 3.662 29.46 8.221 66.11 6.224 1.835 4.488 0.8477 3.1 0.1489 1.865 0.185 5.697 1.41 0.0159 0.1003 3.835 0.0007 1.957 3.198 2.078 4.506 0.6392 0.8914 0.1536 1.585 1.924 0.6967 0.856 0.1244 0.3386 2.637 0.4517 7.47 0.4051 6.472 1.386 2.962 7.122 6.414 2.239 1.952 1.648 1.32 0.9824 0.3938 1.465 0.1021 5.323 0.5707 3.999 1.541 0.5299 0.3932 10.56 2.676 15.54 7.643 6.672 6.658 7.817 3.858 2.434 13.86 33.9 12.96 14.55 1.382 5.65 4.449 0.8356 2.575 0.1364 3.161 2.751 0.8976 0.659 0.2116 5.854 2.321 8.423 0.4655 6.358 0.8554 6.247 23.5 39.56 64.13 6.399 17.97 3.116 23.48 17.97 31.41 22.77 36.84 54.22 35.15 6.368","zeroPointEnergy":0.462119,"finalEnergy":-1422.350216,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C37H58/c1-2-9-23-18-34-32(17-22(23)8-1)28-13-5-6-14-29(28)33-20-26-16-25-11-7-15-30-27-12-4-3-10-24(27)19-36(37(25)30)31(26)21-35(33)34/h22-37H,1-21H2\n \n 465.56412\n -1422.350216\n 0.462119\n C37H21\n 0\n Cs\n B3LYP\n 6\n 0\n 3\n 12\n 0\n \n \n 1\n 5.176745\n 4.122917\n 0.000000\n 6\n \n \n 2\n 4.251295\n 3.037357\n 0.000000\n 6\n \n \n 3\n 4.731025\n 5.427477\n 0.000000\n 6\n \n \n 4\n 4.663115\n 1.687187\n 0.000000\n 6\n \n \n 5\n 2.844965\n 3.322667\n 0.000000\n 6\n \n \n 6\n 3.765585\n 0.621167\n 0.000000\n 6\n \n \n 7\n 3.335945\n 5.710857\n 0.000000\n 6\n \n \n 8\n 2.416495\n 4.684037\n 0.000000\n 6\n \n \n 9\n 1.939135\n 2.241297\n 0.000000\n 6\n \n \n 10\n 4.231475\n -0.778463\n 0.000000\n 6\n \n \n 11\n 2.349225\n 0.907107\n 0.000000\n 6\n \n \n 12\n 5.609765\n -1.095173\n 0.000000\n 6\n \n \n 13\n 3.290915\n -1.845993\n 0.000000\n 6\n \n \n 14\n 6.061565\n -2.408143\n 0.000000\n 6\n \n \n 15\n 1.381085\n -0.201173\n 0.000000\n 6\n \n \n 16\n 3.775185\n -3.174413\n 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7.47\n A'\n \n \n 1196.0\n 0.4051\n A'\n \n \n 1210.0\n 6.472\n A'\n \n \n 1216.0\n 1.386\n A'\n \n \n 1218.0\n 2.962\n A'\n \n \n 1226.0\n 7.122\n A'\n \n \n 1235.0\n 6.414\n A'\n \n \n 1263.0\n 2.239\n A'\n \n \n 1265.0\n 1.952\n A'\n \n \n 1276.0\n 1.648\n A'\n \n \n 1288.0\n 1.32\n A'\n \n \n 1300.0\n 0.9824\n A'\n \n \n 1304.0\n 0.3938\n A'\n \n \n 1316.0\n 1.465\n A'\n \n \n 1317.0\n 0.1021\n A'\n \n \n 1324.0\n 5.323\n A'\n \n \n 1332.0\n 0.5707\n A'\n \n \n 1338.0\n 3.999\n A'\n \n \n 1342.0\n 1.541\n A'\n \n \n 1347.0\n 0.5299\n A'\n \n \n 1364.0\n 0.3932\n A'\n \n \n 1378.0\n 10.56\n A'\n \n \n 1383.0\n 2.676\n A'\n \n \n 1415.0\n 15.54\n A'\n \n \n 1422.0\n 7.643\n A'\n \n \n 1426.0\n 6.672\n A'\n \n \n 1432.0\n 6.658\n A'\n \n \n 1440.0\n 7.817\n A'\n \n \n 1442.0\n 3.858\n A'\n \n \n 1461.0\n 2.434\n A'\n \n \n 1473.0\n 13.86\n A'\n \n \n 1482.0\n 33.9\n A'\n \n \n 1492.0\n 12.96\n A'\n \n \n 1504.0\n 14.55\n A'\n \n \n 1511.0\n 1.382\n A'\n \n \n 1527.0\n 5.65\n A'\n \n 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\n\n"},{"idBenzenoid":87,"inchi":"1S/C33H52/c1-2-6-22-14-27-18-30-23(15-26(27)13-21(22)5-1)11-12-24-17-32-28(19-31(24)30)16-25-9-3-7-20-8-4-10-29(32)33(20)25/h20-33H,1-19H2","smiles":"C1CCC2CC3CC4C(CCC5CC6C(CC7CCCC8CCCC6C87)CC54)CC3CC2C1","selfies":"[C][C][C][C][C][C][C][C][C][Branch2][Ring2][C][C][C][C][C][C][C][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][Ring1][N][C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][P][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][P]","label":"3-12-21-27-28-29-30-37","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.5263,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -7_6 -8_7\ne -7_6 -6_7\ne -8_7 -9_6\ne -8_7 -8_8\ne -9_6 -10_7\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -8_8 -9_9\ne -8_8 -7_9\ne -9_9 -10_8\ne -10_8 -10_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -9_6 -8_7 -8_8 -9_9 -10_8 -10_7 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \n","geometry":"C 5.591444 -1.981581 0.000000 \nC 4.682794 -0.891301 0.000000 \nC 6.973194 -1.768821 0.000000 \nC 3.287844 -1.088381 0.000000 \nC 5.202094 0.456249 -0.000000 \nC 2.376104 -0.005921 0.000000 \nC 7.488924 -0.476241 0.000000 \nC 6.623214 0.657059 -0.000000 \nC 7.132164 1.980149 -0.000000 \nC 4.316384 1.579319 -0.000000 \nC 6.265794 3.065169 -0.000000 \nC 0.978234 -0.236481 0.000000 \nC 2.869114 1.348969 -0.000000 \nC 0.043154 0.796359 -0.000000 \nC 4.877964 2.871499 -0.000000 \nC 1.924484 2.381459 -0.000000 \nC -3.949606 -2.197561 0.000000 \nC -5.336486 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-6.316666 0.907239 -0.000000 \nH -9.227686 -2.884991 0.000000 \nH -4.328396 2.404569 -0.000000 \nH -2.417916 3.893209 -0.000000 \n","weight":415.50528,"diameter":6,"frequencies":"20.0 30.0 58.0 60.0 68.0 126.0 129.0 151.0 162.0 179.0 185.0 198.0 228.0 280.0 283.0 293.0 328.0 333.0 344.0 363.0 397.0 426.0 431.0 438.0 464.0 470.0 472.0 476.0 483.0 500.0 511.0 517.0 534.0 542.0 548.0 580.0 584.0 594.0 623.0 631.0 638.0 640.0 653.0 705.0 717.0 727.0 737.0 740.0 748.0 748.0 754.0 757.0 763.0 763.0 789.0 794.0 802.0 818.0 832.0 835.0 838.0 848.0 851.0 862.0 877.0 878.0 889.0 892.0 899.0 906.0 915.0 915.0 954.0 958.0 966.0 970.0 974.0 985.0 1002.0 1042.0 1067.0 1077.0 1105.0 1114.0 1121.0 1150.0 1163.0 1166.0 1176.0 1179.0 1184.0 1192.0 1195.0 1209.0 1216.0 1235.0 1249.0 1267.0 1268.0 1279.0 1284.0 1288.0 1309.0 1320.0 1326.0 1332.0 1346.0 1349.0 1372.0 1381.0 1383.0 1397.0 1413.0 1417.0 1422.0 1437.0 1449.0 1457.0 1471.0 1491.0 1501.0 1511.0 1519.0 1528.0 1535.0 1554.0 1556.0 1565.0 1590.0 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11.61 2.879 0.9861 20.51 6.007 0.192 4.149 5.73 6.15 14.53 13.57 34.3 59.84 19.68 5.867 73.62 74.21 27.79","zeroPointEnergy":0.414415,"finalEnergy":-1268.734633,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-2-6-22-14-27-18-30-23(15-26(27)13-21(22)5-1)11-12-24-17-32-28(19-31(24)30)16-25-9-3-7-20-8-4-10-29(32)33(20)25/h20-33H,1-19H2\n \n 415.50528\n -1268.734633\n 0.414415\n C33H19\n 0\n Cs\n B3LYP\n 7\n 2\n 6\n 4\n 0\n \n \n 1\n 5.591444\n -1.981581\n 0.000000\n 6\n \n \n 2\n 4.682794\n -0.891301\n 0.000000\n 6\n \n \n 3\n 6.973194\n -1.768821\n 0.000000\n 6\n \n \n 4\n 3.287844\n -1.088381\n 0.000000\n 6\n \n \n 5\n 5.202094\n 0.456249\n -0.000000\n 6\n \n \n 6\n 2.376104\n -0.005921\n 0.000000\n 6\n \n \n 7\n 7.488924\n -0.476241\n 0.000000\n 6\n \n \n 8\n 6.623214\n 0.657059\n -0.000000\n 6\n \n \n 9\n 7.132164\n 1.980149\n -0.000000\n 6\n \n \n 10\n 4.316384\n 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43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -8_7\ne -8_8 -9_9\ne -4_8 -5_9\ne -5_9 -5_10\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -8_11 -8_12\ne -9_10 -9_9\ne -5_10 -6_11\ne -6_11 -6_12\ne -8_12 -7_13\ne -6_12 -7_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -7_10 -6_11 -6_12 -7_13 -8_12 -8_11 \n","geometry":"C 7.072761 -1.798741 0.000000 \nC 6.066271 -0.782761 0.000000 \nC 8.409001 -1.469911 0.000000 \nC 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1S/C35H54/c1-2-5-23-18-31-24(16-22(23)4-1)11-12-28-27(31)14-15-29-30-13-10-21-9-8-20-6-3-7-25-17-26(19-32(28)29)34(30)35(21)33(20)25/h20-35H,1-19H2\n \n 439.52676\n -1344.961216\n 0.427810\n C35H19\n 0\n Cs\n B3LYP\n 4\n 8\n 3\n 4\n 0\n \n \n 1\n 7.072761\n -1.798741\n 0.000000\n 6\n \n \n 2\n 6.066271\n -0.782761\n 0.000000\n 6\n \n \n 3\n 8.409001\n -1.469911\n 0.000000\n 6\n \n \n 4\n 4.691251\n -1.091991\n 0.000000\n 6\n \n \n 5\n 6.479271\n 0.599809\n 0.000000\n 6\n \n \n 6\n 3.700611\n -0.103871\n 0.000000\n 6\n \n \n 7\n 8.815911\n -0.102891\n 0.000000\n 6\n \n \n 8\n 7.876821\n 0.902729\n 0.000000\n 6\n \n \n 9\n 5.485661\n 1.594349\n 0.000000\n 6\n \n \n 10\n 1.792371\n -1.747411\n 0.000000\n 6\n \n \n 11\n 0.447701\n -2.041821\n 0.000000\n 6\n \n \n 12\n 2.267931\n -0.406531\n 0.000000\n 6\n \n \n 13\n -0.542259\n -1.026911\n 0.000000\n 6\n \n \n 14\n 4.123251\n 1.278059\n 0.000000\n 6\n \n \n 15\n 1.315861\n 0.646159\n 0.000000\n 6\n \n \n 16\n 3.121301\n 2.305659\n 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12.57\n A'\n \n \n 3068.0\n 30.19\n A'\n \n \n 3070.0\n 61.27\n A'\n \n \n 3071.0\n 4.204\n A'\n \n \n 3079.0\n 75.48\n A'\n \n \n 3081.0\n 5.495\n A'\n \n \n 3083.0\n 67.57\n A'\n \n \n 3084.0\n 0.439\n A'\n \n \n 3095.0\n 0.1058\n A'\n \n \n 3106.0\n 51.7\n A'\n \n \n 3107.0\n 10.42\n A'\n \n \n \n \n\n"},{"idBenzenoid":89,"inchi":"1S/C35H54/c1-2-12-25-23(10-1)24-11-3-4-13-26(24)33-27(25)17-18-28-29-16-15-20-7-5-8-21-19-22-9-6-14-30(34(28)33)32(22)35(29)31(20)21/h20-35H,1-19H2","smiles":"C1CC2CCC3C4CCC5C6CCCCC6C6CCCCC6C5C4C4CCCC5CC(C1)C2C3C54","selfies":"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][C][C][C][C][C][C][C][C][Branch1][Branch1][C][Ring2][Ring1][S][C][Ring2][Ring1][#C][C][Ring2][Ring1][=N][C][Ring1][#Branch1][Ring1][O]","label":"2-10-11-18-19-21-27-28-29","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.7368,"graphFile":"p DIMACS 35 43 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne -4_8 -3_9\ne -2_8 -3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \n","geometry":"C 0.265187 -2.727091 -0.103823 \nC -1.082851 -2.945648 0.043190 \nC 0.805089 -1.411999 -0.066409 \nC -2.006023 -1.865825 0.043420 \nC 3.144745 -2.209448 -0.559366 \nC 2.237465 -1.180683 -0.176849 \nC 4.492635 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2.770816 -3.202356 -0.775587 \nH 5.156269 -2.770496 -1.017349 \nH 7.098069 -1.215394 -0.885029 \nH 8.007339 1.042599 -0.393848 \nH 6.498957 2.864228 0.353883 \nH 4.229742 3.640729 0.999744 \nH -3.276491 -4.168721 0.809139 \nH -5.663968 -4.488382 1.242083 \nH -1.378849 1.779805 1.319388 \nH -0.930100 1.761481 -1.442456 \nH 1.999789 4.394446 1.704955 \nH -6.420730 -0.389788 0.237691 \nH -7.250342 -2.576626 0.978455 \nH -5.802020 1.066675 -0.986631 \nH -0.417866 3.917077 2.045018 \nH -2.492090 3.420936 -2.347148 \nH -4.956607 3.101977 -2.061044 \n","weight":439.52676,"diameter":5,"frequencies":"29.0 37.0 57.0 76.0 92.0 104.0 120.0 133.0 166.0 189.0 200.0 206.0 245.0 255.0 278.0 284.0 307.0 320.0 340.0 359.0 380.0 396.0 410.0 422.0 431.0 440.0 461.0 466.0 470.0 492.0 515.0 519.0 521.0 535.0 553.0 565.0 575.0 591.0 602.0 606.0 610.0 624.0 640.0 647.0 654.0 674.0 685.0 690.0 722.0 723.0 736.0 746.0 749.0 757.0 772.0 777.0 786.0 789.0 793.0 795.0 812.0 816.0 821.0 843.0 862.0 868.0 875.0 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0.3413 5.83 17.04 0.2489 0.5493 81.71 0.6837 1.144 0.9989 0.3353 2.823 1.645 1.026 0.374 1.359 1.046 0.2194 0.591 1.512 0.1386 0.6638 1.407 0.5067 1.088 2.694 2.578 3.529 0.5629 1.183 1.416 0.7439 0.9107 0.2956 0.5836 0.7948 0.5444 2.144 5.105 0.1292 0.4753 1.287 3.375 0.5052 6.899 2.08 2.552 0.8593 0.246 1.45 2.95 0.4486 6.236 0.2375 2.936 4.034 3.889 1.329 1.605 8.892 2.693 21.15 3.949 3.321 2.751 2.645 23.78 4.19 2.378 0.9464 0.9032 0.6348 0.1352 6.184 8.638 1.221 4.837 0.3044 1.246 0.2817 4.653 4.575 3.794 13.89 0.3224 3.324 23.71 37.75 13.66 43.82 49.8 19.52 3.983 17.24 31.29 35.23 47.22 7.401 5.898","zeroPointEnergy":0.428158,"finalEnergy":-1344.94302,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-2-12-25-23(10-1)24-11-3-4-13-26(24)33-27(25)17-18-28-29-16-15-20-7-5-8-21-19-22-9-6-14-30(34(28)33)32(22)35(29)31(20)21/h20-35H,1-19H2\n \n 439.52676\n -1344.943020\n 0.428158\n C35H19\n 0\n C1\n B3LYP\n 1\n 4\n 6\n 8\n 0\n \n \n 1\n 0.265187\n -2.727091\n -0.103823\n 6\n \n \n 2\n -1.082851\n -2.945648\n 0.043190\n 6\n \n \n 3\n 0.805089\n -1.411999\n -0.066409\n 6\n \n \n 4\n -2.006023\n -1.865825\n 0.043420\n 6\n \n \n 5\n 3.144745\n -2.209448\n -0.559366\n 6\n \n \n 6\n 2.237465\n -1.180683\n -0.176849\n 6\n \n \n 7\n 4.492635\n -1.969861\n -0.704295\n 6\n \n \n 8\n 2.757480\n 0.122754\n 0.060409\n 6\n \n \n 9\n -0.090524\n -0.315437\n 0.088830\n 6\n \n \n 10\n 5.045751\n -0.681256\n -0.449681\n 6\n \n \n 11\n 4.161892\n 0.366600\n -0.049359\n 6\n \n \n 12\n 6.434359\n -0.414570\n -0.573405\n 6\n \n \n 13\n 4.698633\n 1.666701\n 0.261108\n 6\n \n \n 14\n 1.876176\n 1.176875\n 0.476806\n 6\n \n \n 15\n 6.942934\n 0.854959\n -0.294229\n 6\n \n \n 16\n 6.095829\n 1.882862\n 0.122524\n 6\n \n \n 17\n 3.824478\n 2.670357\n 0.726335\n 6\n \n \n 18\n -3.443967\n -2.088560\n 0.216635\n 6\n \n \n 19\n -1.506582\n -0.547473\n -0.105543\n 6\n \n \n 20\n -3.952650\n -3.338963\n 0.644263\n 6\n \n \n 21\n -4.354760\n -1.008736\n 0.036854\n 6\n \n \n 22\n -5.303606\n -3.521920\n 0.904783\n 6\n \n \n 23\n 0.467221\n 0.964857\n 0.540790\n 6\n \n \n 24\n -2.446268\n 0.478981\n -0.586315\n 6\n \n \n 25\n 2.434660\n 2.446873\n 0.867761\n 6\n \n \n 26\n -0.325193\n 1.960471\n 1.160138\n 6\n \n \n 27\n 1.577485\n 3.440208\n 1.404925\n 6\n \n \n 28\n -5.722892\n -1.213401\n 0.329836\n 6\n \n \n 29\n -3.852356\n 0.254857\n -0.504957\n 6\n \n \n 30\n -6.196285\n -2.446950\n 0.755320\n 6\n \n \n 31\n -1.991708\n 1.624442\n -1.289427\n 6\n \n \n 32\n -4.732411\n 1.231923\n -1.030605\n 6\n \n \n 33\n 0.224556\n 3.176301\n 1.579918\n 6\n \n \n 34\n -2.873796\n 2.559849\n -1.808260\n 6\n \n \n 35\n -4.259316\n 2.375096\n -1.657072\n 6\n \n \n 36\n 0.926888\n -3.580391\n -0.178983\n 1\n \n \n 37\n -1.444197\n -3.964943\n 0.093466\n 1\n \n \n 38\n 2.770816\n -3.202356\n -0.775587\n 1\n \n \n 39\n 5.156269\n -2.770496\n -1.017349\n 1\n \n \n 40\n 7.098069\n -1.215394\n -0.885029\n 1\n \n \n 41\n 8.007339\n 1.042599\n -0.393848\n 1\n \n \n 42\n 6.498957\n 2.864228\n 0.353883\n 1\n \n \n 43\n 4.229742\n 3.640729\n 0.999744\n 1\n \n \n 44\n -3.276491\n -4.168721\n 0.809139\n 1\n \n \n 45\n -5.663968\n -4.488382\n 1.242083\n 1\n \n \n 46\n -1.378849\n 1.779805\n 1.319388\n 1\n \n \n 47\n -0.930100\n 1.761481\n -1.442456\n 1\n \n \n 48\n 1.999789\n 4.394446\n 1.704955\n 1\n \n \n 49\n -6.420730\n -0.389788\n 0.237691\n 1\n \n \n 50\n -7.250342\n -2.576626\n 0.978455\n 1\n \n \n 51\n -5.802020\n 1.066675\n -0.986631\n 1\n \n \n 52\n -0.417866\n 3.917077\n 2.045018\n 1\n \n \n 53\n -2.492090\n 3.420936\n -2.347148\n 1\n \n \n 54\n -4.956607\n 3.101977\n -2.061044\n 1\n \n \n \n \n 29.0\n 0.0799\n A\n \n \n 37.0\n 0.0164\n A\n \n \n 57.0\n 0.0581\n A\n \n \n 76.0\n 0.1197\n A\n \n \n 92.0\n 0.4413\n A\n \n \n 104.0\n 0.2442\n A\n \n \n 120.0\n 0.9979\n A\n \n \n 133.0\n 1.507\n A\n \n \n 166.0\n 0.1805\n A\n \n \n 189.0\n 1.453\n A\n \n \n 200.0\n 1.283\n A\n \n \n 206.0\n 0.2934\n A\n \n \n 245.0\n 0.0877\n A\n \n \n 255.0\n 0.3659\n A\n \n \n 278.0\n 0.6879\n A\n \n \n 284.0\n 0.2068\n A\n \n \n 307.0\n 0.579\n A\n \n \n 320.0\n 1.042\n A\n \n \n 340.0\n 0.1951\n A\n \n \n 359.0\n 0.565\n A\n \n \n 380.0\n 1.052\n A\n \n \n 396.0\n 1.014\n A\n \n \n 410.0\n 0.7722\n A\n \n \n 422.0\n 1.596\n A\n \n \n 431.0\n 0.8842\n A\n \n \n 440.0\n 2.298\n A\n \n \n 461.0\n 3.593\n A\n \n \n 466.0\n 0.6515\n A\n \n \n 470.0\n 0.8532\n A\n \n \n 492.0\n 2.527\n A\n \n \n 515.0\n 0.0285\n A\n \n \n 519.0\n 1.947\n A\n \n \n 521.0\n 0.2401\n A\n \n \n 535.0\n 0.234\n A\n \n \n 553.0\n 0.7025\n A\n \n \n 565.0\n 0.0402\n A\n \n \n 575.0\n 4.263\n A\n \n \n 591.0\n 6.626\n A\n \n \n 602.0\n 10.02\n A\n \n \n 606.0\n 5.108\n A\n \n \n 610.0\n 1.873\n A\n \n \n 624.0\n 4.167\n A\n \n \n 640.0\n 0.6887\n A\n \n \n 647.0\n 4.561\n A\n \n \n 654.0\n 4.015\n A\n \n \n 674.0\n 2.917\n A\n \n \n 685.0\n 1.776\n A\n \n \n 690.0\n 0.2753\n A\n \n \n 722.0\n 13.98\n A\n \n \n 723.0\n 4.402\n A\n \n \n 736.0\n 5.082\n A\n \n \n 746.0\n 29.29\n A\n \n \n 749.0\n 2.203\n A\n \n \n 757.0\n 110.1\n A\n \n \n 772.0\n 1.407\n A\n \n \n 777.0\n 4.447\n A\n \n \n 786.0\n 18.5\n A\n \n \n 789.0\n 3.896\n A\n \n \n 793.0\n 0.3413\n A\n \n \n 795.0\n 5.83\n A\n \n \n 812.0\n 17.04\n A\n \n \n 816.0\n 0.2489\n A\n \n \n 821.0\n 0.5493\n A\n \n \n 843.0\n 81.71\n A\n \n \n 862.0\n 0.6837\n A\n \n \n 868.0\n 1.144\n A\n \n \n 875.0\n 0.9989\n A\n \n \n 882.0\n 0.3353\n A\n \n \n 896.0\n 2.823\n A\n \n \n 931.0\n 1.645\n A\n \n \n 935.0\n 1.026\n A\n \n \n 941.0\n 0.374\n A\n \n \n 945.0\n 1.359\n A\n \n \n 949.0\n 1.046\n A\n \n \n 951.0\n 0.2194\n A\n \n \n 962.0\n 0.591\n A\n \n \n 967.0\n 1.512\n A\n \n \n 978.0\n 0.1386\n A\n \n \n 983.0\n 0.6638\n A\n \n \n 998.0\n 1.407\n A\n \n \n 1012.0\n 0.5067\n A\n \n \n 1040.0\n 1.088\n A\n \n \n 1052.0\n 2.694\n A\n \n \n 1058.0\n 2.578\n A\n \n \n 1061.0\n 3.529\n A\n \n \n 1064.0\n 0.5629\n A\n \n \n 1077.0\n 1.183\n A\n \n \n 1096.0\n 1.416\n A\n \n \n 1104.0\n 0.7439\n A\n \n \n 1135.0\n 0.9107\n A\n \n \n 1153.0\n 0.2956\n A\n \n \n 1154.0\n 0.5836\n A\n \n \n 1170.0\n 0.7948\n A\n \n \n 1172.0\n 0.5444\n A\n \n \n 1175.0\n 2.144\n A\n \n \n 1180.0\n 5.105\n A\n \n \n 1188.0\n 0.1292\n A\n \n \n 1196.0\n 0.4753\n A\n \n \n 1217.0\n 1.287\n A\n \n \n 1221.0\n 3.375\n A\n \n \n 1236.0\n 0.5052\n A\n \n \n 1241.0\n 6.899\n A\n \n \n 1250.0\n 2.08\n A\n \n \n 1273.0\n 2.552\n A\n \n \n 1277.0\n 0.8593\n A\n \n \n 1288.0\n 0.246\n A\n \n \n 1297.0\n 1.45\n A\n \n \n 1304.0\n 2.95\n A\n \n \n 1313.0\n 0.4486\n A\n \n \n 1320.0\n 6.236\n A\n \n \n 1324.0\n 0.2375\n A\n \n \n 1333.0\n 2.936\n A\n \n \n 1340.0\n 4.034\n A\n \n \n 1359.0\n 3.889\n A\n \n \n 1369.0\n 1.329\n A\n \n \n 1380.0\n 1.605\n A\n \n \n 1403.0\n 8.892\n A\n \n \n 1412.0\n 2.693\n A\n \n \n 1421.0\n 21.15\n A\n \n \n 1429.0\n 3.949\n A\n \n \n 1439.0\n 3.321\n A\n \n \n 1445.0\n 2.751\n A\n \n \n 1451.0\n 2.645\n A\n \n \n 1469.0\n 23.78\n A\n \n \n 1476.0\n 4.19\n A\n \n \n 1499.0\n 2.378\n A\n \n \n 1506.0\n 0.9464\n A\n \n \n 1520.0\n 0.9032\n A\n \n \n 1527.0\n 0.6348\n A\n \n \n 1533.0\n 0.1352\n A\n \n \n 1538.0\n 6.184\n A\n \n \n 1544.0\n 8.638\n A\n \n \n 1552.0\n 1.221\n A\n \n \n 1558.0\n 4.837\n A\n \n \n 1574.0\n 0.3044\n A\n \n \n 1584.0\n 1.246\n A\n \n \n 1587.0\n 0.2817\n A\n \n \n 3050.0\n 4.653\n A\n \n \n 3052.0\n 4.575\n A\n \n \n 3055.0\n 3.794\n A\n \n \n 3056.0\n 13.89\n A\n \n \n 3057.0\n 0.3224\n A\n \n \n 3058.0\n 3.324\n A\n \n \n 3062.0\n 23.71\n A\n \n \n 3071.0\n 37.75\n A\n \n \n 3074.0\n 13.66\n A\n \n \n 3074.0\n 43.82\n A\n \n \n 3079.0\n 49.8\n A\n \n \n 3079.0\n 19.52\n A\n \n \n 3085.0\n 3.983\n A\n \n \n 3090.0\n 17.24\n A\n \n \n 3097.0\n 31.29\n A\n \n \n 3099.0\n 35.23\n A\n \n \n 3108.0\n 47.22\n A\n \n \n 3113.0\n 7.401\n A\n \n \n 3116.0\n 5.898\n A\n \n \n \n \n\n"},{"idBenzenoid":90,"inchi":"1S/C35H54/c1-3-11-24-20(7-1)15-18-29-32(24)28-14-5-9-21-16-17-27-26-13-6-10-23-19-22-8-2-4-12-25(22)33(31(23)26)35(29)34(27)30(21)28/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CCC1C2C2CCCC3CCC4C5CCCC6CC7CCCCC7C(C65)C1C4C32","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][=Branch2][C][Ring1][P][C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2]","label":"2-9-10-12-20-21-22-29-30","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.7368,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -1.997746 -4.691927 -1.070321 \nC -1.517591 -3.362516 -0.956271 \nC -3.155094 -5.092035 -0.426742 \nC -0.254595 -2.986744 -1.510812 \nC -2.278947 -2.383885 -0.230840 \nC 0.296982 -1.774499 -1.210869 \nC -3.848609 -4.168388 0.384087 \nC -3.422692 -2.852263 0.477496 \nC -1.795839 -1.008453 -0.178358 \nC -0.426482 -0.780069 -0.466146 \nC 2.107241 -1.611698 1.093247 \nC 2.999048 -2.605966 1.458348 \nC 2.538603 -0.425962 0.437397 \nC 4.381806 -2.469193 1.183509 \nC -2.655076 0.150105 0.073102 \nC 0.206919 0.483361 -0.116427 \nC -4.065002 0.078083 0.056110 \nC -4.868366 1.208822 0.240882 \nC -2.057624 1.453828 0.163651 \nC -4.293043 2.458748 0.417155 \nC 3.958538 -0.242584 0.269415 \nC 1.631413 0.643359 0.037797 \nC 4.849049 -1.305406 0.610693 \nC 4.456018 1.004291 -0.161592 \nC -0.633877 1.628749 0.050782 \nC 2.183392 1.949428 -0.148813 \nC -2.891221 2.605367 0.349257 \nC -0.073629 2.942308 0.064573 \nC -2.284351 3.896346 0.443305 \nC 3.611664 2.117925 -0.301820 \nC 1.337606 3.106819 -0.196297 \nC 4.134793 3.409549 -0.586993 \nC -0.932385 4.056721 0.296890 \nC 1.915968 4.367047 -0.470304 \nC 3.293925 4.509299 -0.675620 \nH -1.416869 -5.403040 -1.650952 \nH -3.506566 -6.115170 -0.511425 \nH 0.282765 -3.701125 -2.127051 \nH 1.285458 -1.525666 -1.573723 \nH 1.059572 -1.731827 1.333610 \nH -4.712073 -4.493411 0.955894 \nH -3.938102 -2.187938 1.157791 \nH 2.635419 -3.492028 1.968409 \nH 5.069907 -3.263660 1.453964 \nH -4.553095 -0.859854 -0.159355 \nH 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\n \n 1196.0\n 0.52\n A\n \n \n 1204.0\n 2.626\n A\n \n \n 1211.0\n 4.919\n A\n \n \n 1223.0\n 2.245\n A\n \n \n 1233.0\n 3.098\n A\n \n \n 1244.0\n 0.023\n A\n \n \n 1264.0\n 0.8757\n A\n \n \n 1270.0\n 1.59\n A\n \n \n 1281.0\n 1.55\n A\n \n \n 1301.0\n 4.511\n A\n \n \n 1304.0\n 0.9569\n A\n \n \n 1317.0\n 0.5726\n A\n \n \n 1324.0\n 3.567\n A\n \n \n 1331.0\n 0.7297\n A\n \n \n 1337.0\n 1.251\n A\n \n \n 1350.0\n 1.21\n A\n \n \n 1353.0\n 0.7607\n A\n \n \n 1365.0\n 5.075\n A\n \n \n 1379.0\n 3.316\n A\n \n \n 1396.0\n 3.463\n A\n \n \n 1405.0\n 0.5972\n A\n \n \n 1413.0\n 2.804\n A\n \n \n 1422.0\n 7.4\n A\n \n \n 1431.0\n 2.099\n A\n \n \n 1440.0\n 7.549\n A\n \n \n 1452.0\n 2.326\n A\n \n \n 1462.0\n 1.158\n A\n \n \n 1476.0\n 7.89\n A\n \n \n 1485.0\n 3.504\n A\n \n \n 1496.0\n 8.928\n A\n \n \n 1506.0\n 1.709\n A\n \n \n 1520.0\n 2.31\n A\n \n \n 1526.0\n 0.6697\n A\n \n \n 1531.0\n 1.47\n A\n \n \n 1538.0\n 7.77\n A\n \n \n 1563.0\n 9.833\n A\n \n \n 1575.0\n 0.343\n A\n \n \n 1579.0\n 3.318\n A\n \n \n 1582.0\n 5.588\n A\n \n \n 1589.0\n 0.9467\n A\n \n \n 3049.0\n 0.0157\n A\n \n \n 3050.0\n 1.923\n A\n \n \n 3052.0\n 9.768\n A\n \n \n 3054.0\n 1.943\n A\n \n \n 3055.0\n 5.864\n A\n \n \n 3057.0\n 13.0\n A\n \n \n 3060.0\n 1.939\n A\n \n \n 3062.0\n 23.81\n A\n \n \n 3064.0\n 18.36\n A\n \n \n 3072.0\n 52.76\n A\n \n \n 3074.0\n 50.77\n A\n \n \n 3080.0\n 45.53\n A\n \n \n 3080.0\n 59.79\n A\n \n \n 3086.0\n 7.878\n A\n \n \n 3100.0\n 45.39\n A\n \n \n 3104.0\n 7.676\n A\n \n \n 3105.0\n 5.481\n A\n \n \n 3109.0\n 7.635\n A\n \n \n 3134.0\n 6.297\n A\n \n \n \n \n\n"},{"idBenzenoid":91,"inchi":"1S/C36H20/c1-2-7-28-21(4-1)8-9-24-10-12-26-18-31-25(19-32(26)35(24)28)15-16-29-30-17-14-23-6-3-5-22-11-13-27(20-33(29)31)36(30)34(22)23/h1-20H","smiles":"c1ccc2c(c1)ccc1ccc3cc4c(ccc5c4cc4ccc6cccc7ccc5c4c67)cc3c12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N][Ring2][Ring1][P]","label":"3-4-11-12-13-18-20-28-29","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.35,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -8_7\ne -8_8 -9_9\ne -4_8 -5_9\ne -5_9 -5_10\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -9_10 -9_9\ne -5_10 -6_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C -6.721458 0.976614 0.000000 \nC -5.494508 0.332774 0.000000 \nC -7.925158 0.246894 0.000000 \nC -5.356168 -1.088236 -0.000000 \nC -7.853748 -1.129866 -0.000000 \nC -6.608428 -1.812806 -0.000000 \nC -6.626858 -3.237986 -0.000000 \nC -4.088578 -1.843086 -0.000000 \nC -5.459108 -3.934476 -0.000000 \nC -0.766028 1.961384 0.000000 \nC 0.509362 2.442484 0.000000 \nC -1.036128 0.549634 0.000000 \nC 1.655892 1.569684 0.000000 \nC 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-5.494508\n 0.332774\n 0.000000\n 6\n \n \n 3\n -7.925158\n 0.246894\n 0.000000\n 6\n \n \n 4\n -5.356168\n -1.088236\n -0.000000\n 6\n \n \n 5\n -7.853748\n -1.129866\n -0.000000\n 6\n \n \n 6\n -6.608428\n -1.812806\n -0.000000\n 6\n \n \n 7\n -6.626858\n -3.237986\n -0.000000\n 6\n \n \n 8\n -4.088578\n -1.843086\n -0.000000\n 6\n \n \n 9\n -5.459108\n -3.934476\n -0.000000\n 6\n \n \n 10\n -0.766028\n 1.961384\n 0.000000\n 6\n \n \n 11\n 0.509362\n 2.442484\n 0.000000\n 6\n \n \n 12\n -1.036128\n 0.549634\n 0.000000\n 6\n \n \n 13\n 1.655892\n 1.569684\n 0.000000\n 6\n \n \n 14\n -2.358098\n 0.077874\n 0.000000\n 6\n \n \n 15\n -2.714818\n -1.286106\n -0.000000\n 6\n \n \n 16\n 0.066292\n -0.362666\n -0.000000\n 6\n \n \n 17\n -4.194858\n -3.267506\n -0.000000\n 6\n \n \n 18\n -1.581468\n -2.195036\n -0.000000\n 6\n \n \n 19\n -3.040308\n -4.119586\n -0.000000\n 6\n \n \n 20\n 2.997402\n 2.083564\n 0.000000\n 6\n \n \n 21\n 1.437872\n 0.154184\n 0.000000\n 6\n \n \n 22\n 3.293162\n 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\n 703.0\n 0.4233\n A\n \n \n 711.0\n 9.975\n A\n \n \n 739.0\n 0.8188\n A\n \n \n 751.0\n 32.3\n A\n \n \n 752.0\n 1.993\n A\n \n \n 755.0\n 5.001\n A\n \n \n 765.0\n 1.981\n A\n \n \n 778.0\n 0.1025\n A\n \n \n 785.0\n 14.04\n A\n \n \n 792.0\n 14.4\n A\n \n \n 795.0\n 1.229\n A\n \n \n 805.0\n 9.674\n A\n \n \n 806.0\n 2.829\n A\n \n \n 813.0\n 21.17\n A\n \n \n 819.0\n 7.746\n A\n \n \n 823.0\n 1.726\n A\n \n \n 834.0\n 59.88\n A\n \n \n 837.0\n 40.49\n A\n \n \n 851.0\n 3.685\n A\n \n \n 872.0\n 2.252\n A\n \n \n 878.0\n 12.19\n A\n \n \n 889.0\n 64.1\n A\n \n \n 895.0\n 3.387\n A\n \n \n 900.0\n 11.11\n A\n \n \n 917.0\n 20.86\n A\n \n \n 938.0\n 1.46\n A\n \n \n 950.0\n 1.957\n A\n \n \n 953.0\n 0.458\n A\n \n \n 961.0\n 0.1104\n A\n \n \n 964.0\n 0.1721\n A\n \n \n 967.0\n 1.459\n A\n \n \n 973.0\n 0.3357\n A\n \n \n 977.0\n 0.9622\n A\n \n \n 980.0\n 2.504\n A\n \n \n 991.0\n 0.7681\n A\n \n \n 996.0\n 1.412\n A\n \n \n 1035.0\n 1.368\n A\n \n \n 1044.0\n 4.402\n A\n \n \n 1066.0\n 1.784\n A\n \n \n 1094.0\n 0.828\n A\n \n \n 1100.0\n 1.201\n A\n \n \n 1126.0\n 0.2135\n A\n \n \n 1141.0\n 0.517\n A\n \n \n 1145.0\n 5.404\n A\n \n \n 1153.0\n 5.188\n A\n \n \n 1157.0\n 0.396\n A\n \n \n 1163.0\n 0.8553\n A\n \n \n 1176.0\n 1.023\n A\n \n \n 1180.0\n 12.37\n A\n \n \n 1192.0\n 0.6101\n A\n \n \n 1201.0\n 0.2523\n A\n \n \n 1206.0\n 2.384\n A\n \n \n 1211.0\n 1.123\n A\n \n \n 1217.0\n 8.652\n A\n \n \n 1232.0\n 2.674\n A\n \n \n 1238.0\n 6.148\n A\n \n \n 1243.0\n 1.605\n A\n \n \n 1260.0\n 2.7\n A\n \n \n 1266.0\n 2.278\n A\n \n \n 1287.0\n 2.253\n A\n \n \n 1309.0\n 4.431\n A\n \n \n 1314.0\n 0.3275\n A\n \n \n 1320.0\n 2.518\n A\n \n \n 1334.0\n 6.335\n A\n \n \n 1338.0\n 1.081\n A\n \n \n 1344.0\n 1.445\n A\n \n \n 1356.0\n 0.3226\n A\n \n \n 1360.0\n 5.436\n A\n \n \n 1368.0\n 0.1573\n A\n \n \n 1379.0\n 0.5389\n A\n \n \n 1403.0\n 17.54\n A\n \n \n 1407.0\n 2.178\n A\n \n \n 1411.0\n 10.87\n A\n \n \n 1415.0\n 2.399\n A\n \n \n 1427.0\n 5.918\n A\n \n \n 1436.0\n 1.134\n A\n \n \n 1440.0\n 1.803\n A\n \n \n 1447.0\n 2.572\n A\n \n \n 1469.0\n 4.415\n A\n \n \n 1477.0\n 0.7922\n A\n \n \n 1491.0\n 7.517\n A\n \n \n 1498.0\n 0.1554\n A\n \n \n 1516.0\n 11.22\n A\n \n \n 1526.0\n 0.5199\n A\n \n \n 1558.0\n 4.805\n A\n \n \n 1570.0\n 19.04\n A\n \n \n 1575.0\n 0.998\n A\n \n \n 1580.0\n 3.345\n A\n \n \n 1581.0\n 3.128\n A\n \n \n 1588.0\n 2.045\n A\n \n \n 1591.0\n 0.5719\n A\n \n \n 1607.0\n 1.174\n A\n \n \n 1608.0\n 1.335\n A\n \n \n 3048.0\n 0.4369\n A\n \n \n 3048.0\n 1.043\n A\n \n \n 3049.0\n 3.599\n A\n \n \n 3050.0\n 0.5546\n A\n \n \n 3051.0\n 2.589\n A\n \n \n 3052.0\n 1.197\n A\n \n \n 3054.0\n 13.75\n A\n \n \n 3059.0\n 21.86\n A\n \n \n 3062.0\n 13.1\n A\n \n \n 3066.0\n 4.25\n A\n \n \n 3069.0\n 40.82\n A\n \n \n 3070.0\n 13.79\n A\n \n \n 3071.0\n 65.53\n A\n \n \n 3079.0\n 74.38\n A\n \n \n 3081.0\n 57.08\n A\n \n \n 3083.0\n 21.27\n A\n \n \n 3088.0\n 0.9384\n A\n \n \n 3099.0\n 2.653\n A\n \n \n 3107.0\n 33.43\n A\n \n \n 3120.0\n 6.419\n A\n \n \n \n \n\n"},{"idBenzenoid":92,"inchi":"1S/C33H52/c1-3-8-23-20(6-1)12-13-26-25(23)14-16-28-27(26)15-17-29-31-11-5-10-30-24-9-4-2-7-21(24)18-22(33(30)31)19-32(28)29/h20-33H,1-19H2","smiles":"C1CCC2C(C1)CCC1C2CCC2C1CCC1C2CC2CC3CCCCC3C3CCCC1C23","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][C][Ring1][=C][Ring1][=Branch1]","label":"4-12-13-18-19-20-21-29","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -9_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -9_10 -9_9\ne -5_10 -6_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C -4.542806 4.570275 0.000000 \nC -3.192446 4.119065 0.000000 \nC -4.845006 5.919595 0.000000 \nC -2.888356 2.735135 0.000000 \nC -2.128076 5.082745 0.000000 \nC -1.565826 2.258935 0.000000 \nC -3.800416 6.868825 0.000000 \nC -2.474046 6.453075 0.000000 \nC -0.741146 4.609675 0.000000 \nC -1.290346 0.875435 0.000000 \nC -0.471346 3.204065 0.000000 \nC 0.021634 0.356145 0.000000 \nC 0.351964 5.498555 -0.000000 \nC 0.872274 2.713225 -0.000000 \nC 1.662174 5.022305 -0.000000 \nC -0.780756 -2.032235 0.000000 \nC -0.540956 -3.383725 0.000000 \nC 0.278634 -1.080105 -0.000000 \nC 0.781524 -3.914095 -0.000000 \nC 1.120454 1.272065 -0.000000 \nC 1.616764 -1.569995 -0.000000 \nC 1.924234 3.654605 -0.000000 \nC 2.435654 0.739005 -0.000000 \nC 1.031644 -5.348675 -0.000000 \nC 1.871264 -2.998755 -0.000000 \nC -0.007196 -6.317295 0.000000 \nC 2.382314 -5.820465 -0.000000 \nC 0.271444 -7.674535 -0.000000 \nC 2.677474 -0.614955 -0.000000 \nC 3.207224 -3.524035 -0.000000 \nC 2.642754 -7.215145 -0.000000 \nC 3.450614 -4.868925 -0.000000 \nC 1.607624 -8.132205 -0.000000 \nH -5.336176 3.828255 0.000000 \nH -5.878786 6.249735 0.000000 \nH -3.706226 2.019605 0.000000 \nH -4.032416 7.928925 0.000000 \nH -1.697166 7.208335 0.000000 \nH -2.142556 0.207445 0.000000 \nH 0.187024 6.568695 -0.000000 \nH 2.488414 5.726135 -0.000000 \nH -1.809706 -1.696535 0.000000 \nH -1.389616 -4.056165 0.000000 \nH 2.955384 3.325755 -0.000000 \nH 3.287704 1.406945 -0.000000 \nH -1.043546 -6.002215 0.000000 \nH -0.543706 -8.391185 0.000000 \nH 3.706764 -0.948625 -0.000000 \nH 4.050824 -2.846225 -0.000000 \nH 3.676004 -7.550765 -0.000000 \nH 4.471964 -5.238705 -0.000000 \nH 1.816854 -9.197005 -0.000000 \n","weight":415.50528,"diameter":6,"frequencies":"22.0 24.0 52.0 57.0 76.0 95.0 105.0 128.0 173.0 178.0 191.0 199.0 224.0 250.0 263.0 279.0 327.0 330.0 342.0 357.0 398.0 404.0 437.0 451.0 451.0 477.0 482.0 504.0 508.0 514.0 517.0 527.0 530.0 540.0 551.0 579.0 587.0 587.0 590.0 607.0 633.0 641.0 662.0 683.0 684.0 727.0 731.0 734.0 738.0 748.0 754.0 774.0 781.0 792.0 795.0 805.0 811.0 813.0 823.0 826.0 847.0 848.0 863.0 865.0 874.0 875.0 879.0 897.0 927.0 932.0 934.0 945.0 945.0 959.0 962.0 976.0 983.0 1021.0 1031.0 1040.0 1062.0 1068.0 1098.0 1125.0 1136.0 1138.0 1154.0 1165.0 1166.0 1180.0 1188.0 1191.0 1205.0 1221.0 1226.0 1229.0 1241.0 1253.0 1258.0 1259.0 1274.0 1285.0 1308.0 1316.0 1318.0 1330.0 1338.0 1354.0 1358.0 1381.0 1391.0 1405.0 1420.0 1425.0 1426.0 1437.0 1461.0 1465.0 1485.0 1492.0 1505.0 1510.0 1522.0 1532.0 1542.0 1553.0 1559.0 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3.256 1.115 1.733 0.7767 9.487 14.03 10.47 16.62 22.63 23.32 27.16 4.987 30.37 21.87 15.54 8.46 5.895 39.02 11.89 38.47 43.55","zeroPointEnergy":0.415155,"finalEnergy":-1268.745733,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-3-8-23-20(6-1)12-13-26-25(23)14-16-28-27(26)15-17-29-31-11-5-10-30-24-9-4-2-7-21(24)18-22(33(30)31)19-32(28)29/h20-33H,1-19H2\n \n 415.50528\n -1268.745733\n 0.415155\n C33H19\n 0\n Cs\n B3LYP\n 2\n 6\n 3\n 8\n 0\n \n \n 1\n -4.542806\n 4.570275\n 0.000000\n 6\n \n \n 2\n -3.192446\n 4.119065\n 0.000000\n 6\n \n \n 3\n -4.845006\n 5.919595\n 0.000000\n 6\n \n \n 4\n -2.888356\n 2.735135\n 0.000000\n 6\n \n \n 5\n -2.128076\n 5.082745\n 0.000000\n 6\n \n \n 6\n -1.565826\n 2.258935\n 0.000000\n 6\n \n \n 7\n -3.800416\n 6.868825\n 0.000000\n 6\n \n \n 8\n -2.474046\n 6.453075\n 0.000000\n 6\n \n \n 9\n -0.741146\n 4.609675\n 0.000000\n 6\n \n \n 10\n 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A\"\n \n \n 897.0\n 0.1008\n A'\n \n \n 927.0\n 0.0639\n A\"\n \n \n 932.0\n 1.67\n A\"\n \n \n 934.0\n 2.5\n A\"\n \n \n 945.0\n 0.5406\n A\"\n \n \n 945.0\n 0.0332\n A'\n \n \n 959.0\n 0.2017\n A\"\n \n \n 962.0\n 1.431\n A\"\n \n \n 976.0\n 0.0438\n A\"\n \n \n 983.0\n 0.1652\n A\"\n \n \n 1021.0\n 4.584\n A'\n \n \n 1031.0\n 2.762\n A'\n \n \n 1040.0\n 1.883\n A'\n \n \n 1062.0\n 0.2422\n A'\n \n \n 1068.0\n 1.046\n A'\n \n \n 1098.0\n 1.11\n A'\n \n \n 1125.0\n 1.355\n A'\n \n \n 1136.0\n 4.463\n A'\n \n \n 1138.0\n 0.4407\n A'\n \n \n 1154.0\n 2.716\n A'\n \n \n 1165.0\n 0.5176\n A'\n \n \n 1166.0\n 0.389\n A'\n \n \n 1180.0\n 3.381\n A'\n \n \n 1188.0\n 0.0777\n A'\n \n \n 1191.0\n 0.0539\n A'\n \n \n 1205.0\n 0.2422\n A'\n \n \n 1221.0\n 2.697\n A'\n \n \n 1226.0\n 1.819\n A'\n \n \n 1229.0\n 2.983\n A'\n \n \n 1241.0\n 1.375\n A'\n \n \n 1253.0\n 3.263\n A'\n \n \n 1258.0\n 8.492\n A'\n \n \n 1259.0\n 7.982\n A'\n \n \n 1274.0\n 0.1906\n A'\n \n \n 1285.0\n 4.767\n A'\n \n \n 1308.0\n 3.196\n A'\n \n \n 1316.0\n 0.6467\n A'\n \n \n 1318.0\n 0.63\n A'\n \n \n 1330.0\n 0.6063\n A'\n \n \n 1338.0\n 0.7745\n A'\n \n \n 1354.0\n 0.1609\n A'\n \n \n 1358.0\n 1.483\n A'\n \n \n 1381.0\n 7.092\n A'\n \n \n 1391.0\n 0.1471\n A'\n \n \n 1405.0\n 1.196\n A'\n \n \n 1420.0\n 8.169\n A'\n \n \n 1425.0\n 1.314\n A'\n \n \n 1426.0\n 16.27\n A'\n \n \n 1437.0\n 3.352\n A'\n \n \n 1461.0\n 14.71\n A'\n \n \n 1465.0\n 17.25\n A'\n \n \n 1485.0\n 0.1384\n A'\n \n \n 1492.0\n 1.201\n A'\n \n \n 1505.0\n 2.457\n A'\n \n \n 1510.0\n 0.0445\n A'\n \n \n 1522.0\n 2.969\n A'\n \n \n 1532.0\n 0.1102\n A'\n \n \n 1542.0\n 0.1101\n A'\n \n \n 1553.0\n 2.881\n A'\n \n \n 1559.0\n 13.42\n A'\n \n \n 1575.0\n 0.8583\n A'\n \n \n 1577.0\n 1.833\n A'\n \n \n 1589.0\n 3.256\n A'\n \n \n 1599.0\n 1.115\n A'\n \n \n 3049.0\n 1.733\n A'\n \n \n 3049.0\n 0.7767\n A'\n \n \n 3052.0\n 9.487\n A'\n \n \n 3054.0\n 14.03\n A'\n \n \n 3059.0\n 10.47\n A'\n \n \n 3061.0\n 16.62\n A'\n \n \n 3062.0\n 22.63\n A'\n \n \n 3074.0\n 23.32\n A'\n \n \n 3076.0\n 27.16\n A'\n \n \n 3078.0\n 4.987\n A'\n \n \n 3079.0\n 30.37\n A'\n \n \n 3086.0\n 21.87\n A'\n \n \n 3086.0\n 15.54\n A'\n \n \n 3092.0\n 8.46\n A'\n \n \n 3096.0\n 5.895\n A'\n \n \n 3099.0\n 39.02\n A'\n \n \n 3104.0\n 11.89\n A'\n \n \n 3107.0\n 38.47\n A'\n \n \n 3112.0\n 43.55\n A'\n \n \n \n \n\n"},{"idBenzenoid":93,"inchi":"1S/C38H22/c1-3-9-27-23(7-1)13-14-25-21-26-16-18-33-31(36(26)22-35(25)27)19-20-34-30-12-6-5-11-29(30)32-17-15-24-8-2-4-10-28(24)37(32)38(33)34/h1-22H","smiles":"c1ccc2c(c1)ccc1cc3ccc4c(ccc5c6ccccc6c6ccc7ccccc7c6c45)c3cc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"4-9-12-13-19-20-21-23-32","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -7_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -5_10 -6_11\ne -5_10 -4_11\ne -6_11 -7_10\ne -7_10 -7_9\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -1_10 0_11\ne -2_11 -2_12\ne 0_11 0_12\ne -4_12 -3_13\ne -2_12 -3_13\ne -2_12 -1_13\ne 0_12 -1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \nh -1_10 0_11 0_12 -1_13 -2_12 -2_11 \n","geometry":"C 3.443466 -6.326237 -1.037814 \nC 2.924002 -5.078399 -0.719563 \nC 4.792556 -6.626150 -0.765286 \nC 3.722706 -4.076133 -0.117667 \nC 5.599741 -5.665424 -0.176303 \nC 5.091794 -4.386679 0.156288 \nC 5.943113 -3.397129 0.768050 \nC 3.209818 -2.749163 0.233058 \nC 5.472040 -2.162403 1.092871 \nC 1.880426 -2.361561 0.004453 \nC 4.102365 -1.796582 0.838514 \nC 1.388909 -1.086906 0.333114 \nC 3.621296 -0.522643 1.166301 \nC -0.993249 -1.625458 -0.278740 \nC -2.320836 -1.270017 -0.330436 \nC 0.000679 -0.687663 0.102482 \nC -2.744925 0.071901 -0.136156 \nC 2.294785 -0.142279 0.924180 \nC -0.398791 0.662886 0.321013 \nC 1.808650 1.163475 1.270130 \nC -4.160701 0.413565 -0.003901 \nC -1.755166 1.076065 0.026516 \nC -5.182399 -0.559988 -0.120864 \nC -4.522191 1.744082 0.362276 \nC -6.507939 -0.258424 0.153658 \nC 0.537641 1.551679 0.969239 \nC -2.174299 2.479860 -0.035211 \nC -5.879268 2.018216 0.661913 \nC -3.510756 2.799828 0.301268 \nC -6.857056 1.039294 0.565859 \nC -1.310141 3.550142 -0.513850 \nC -3.868442 4.172357 0.493928 \nC -0.130878 3.318201 -1.280251 \nC 0.652713 4.363050 -1.735889 \nC -1.706238 4.914929 -0.317125 \nC 0.304609 5.703809 -1.449030 \nC -2.982037 5.188002 0.256906 \nC -0.862698 5.969343 -0.760710 \nH 2.805320 -7.073306 -1.498986 \nH 1.882127 -4.880040 -0.942065 \nH 5.194945 -7.602451 -1.015254 \nH 6.642052 -5.882844 0.039682 \nH 6.977752 -3.663371 0.963962 \nH 6.122539 -1.423883 1.552309 \nH 1.209927 -3.070174 -0.461567 \nH 4.299683 0.195775 1.619559 \nH -0.727020 -2.661062 -0.449900 \nH -3.053478 -2.045319 -0.513750 \nH 2.479201 1.843748 1.786931 \nH -4.934776 -1.570582 -0.420274 \nH -7.269614 -1.025556 0.059075 \nH 0.201795 2.537836 1.257444 \nH 0.145566 2.303715 -1.532968 \nH -6.176941 3.014308 0.963560 \nH -7.889262 1.279546 0.799154 \nH -4.864767 4.421663 0.834792 \nH 1.536844 4.150815 -2.328454 \nH 0.936044 6.515445 -1.795735 \nH -3.267575 6.220734 0.434049 \nH -1.173662 6.993554 -0.574784 \n","weight":478.5828,"diameter":7,"frequencies":"20.0 27.0 46.0 58.0 59.0 77.0 90.0 94.0 123.0 132.0 156.0 179.0 196.0 207.0 219.0 238.0 262.0 275.0 296.0 300.0 325.0 342.0 359.0 369.0 399.0 413.0 415.0 427.0 445.0 458.0 468.0 475.0 493.0 506.0 518.0 527.0 530.0 536.0 540.0 543.0 549.0 565.0 579.0 602.0 603.0 609.0 614.0 651.0 663.0 665.0 686.0 691.0 713.0 715.0 728.0 731.0 744.0 748.0 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1.206 3.751 2.059 1.009 1.083 10.86 2.065 0.6941 1.609 0.5977 2.851 4.962 9.072 4.727 1.145 3.079 2.737 3.042 4.97 6.855 3.315 2.452 2.499 4.195 2.476 35.69 19.28 18.84 54.71 1.749 11.52 0.9967 1.145 33.88 59.73 6.93 5.135 3.416 5.086 0.7916 1.019 9.066 7.694 13.67 9.347 31.55 0.6049 1.759 3.482 2.361 2.418 0.601 2.604 0.1045 0.6289 0.0154 0.5374 0.0215 1.088 1.518 5.495 3.754 1.923 1.898 0.5688 0.6167 0.9556 0.3306 0.6009 0.4782 1.617 0.7555 2.71 0.2915 3.517 0.6624 1.944 2.625 7.788 0.3725 6.829 6.143 1.255 0.3427 0.9476 10.04 0.2413 0.274 1.169 0.8284 0.5172 6.886 2.081 4.033 2.063 1.13 0.9129 1.889 3.888 3.967 1.918 6.86 2.983 44.02 0.0735 12.75 6.69 8.946 3.871 1.882 5.314 0.2671 0.8065 0.4643 0.4226 3.309 0.6317 0.9308 0.5394 0.2481 3.276 4.636 7.767 1.899 3.816 7.963 17.91 5.021 6.468 20.88 50.12 29.34 42.73 23.1 44.58 16.13 4.169 9.535 21.65 48.07 7.581 30.26 6.948","zeroPointEnergy":0.481033,"finalEnergy":-1461.051045,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-3-9-27-23(7-1)13-14-25-21-26-16-18-33-31(36(26)22-35(25)27)19-20-34-30-12-6-5-11-29(30)32-17-15-24-8-2-4-10-28(24)37(32)38(33)34/h1-22H\n \n 478.5828\n -1461.051045\n 0.481033\n C38H22\n 0\n C1\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n 3.443466\n -6.326237\n -1.037814\n 6\n \n \n 2\n 2.924002\n -5.078399\n -0.719563\n 6\n \n \n 3\n 4.792556\n -6.626150\n -0.765286\n 6\n \n \n 4\n 3.722706\n -4.076133\n -0.117667\n 6\n \n \n 5\n 5.599741\n -5.665424\n -0.176303\n 6\n \n \n 6\n 5.091794\n -4.386679\n 0.156288\n 6\n \n \n 7\n 5.943113\n -3.397129\n 0.768050\n 6\n \n \n 8\n 3.209818\n -2.749163\n 0.233058\n 6\n \n \n 9\n 5.472040\n -2.162403\n 1.092871\n 6\n \n \n 10\n 1.880426\n -2.361561\n 0.004453\n 6\n \n \n 11\n 4.102365\n -1.796582\n 0.838514\n 6\n \n \n 12\n 1.388909\n -1.086906\n 0.333114\n 6\n \n \n 13\n 3.621296\n -0.522643\n 1.166301\n 6\n \n \n 14\n -0.993249\n -1.625458\n -0.278740\n 6\n \n \n 15\n -2.320836\n -1.270017\n -0.330436\n 6\n \n \n 16\n 0.000679\n -0.687663\n 0.102482\n 6\n \n \n 17\n -2.744925\n 0.071901\n -0.136156\n 6\n \n \n 18\n 2.294785\n -0.142279\n 0.924180\n 6\n \n \n 19\n -0.398791\n 0.662886\n 0.321013\n 6\n \n \n 20\n 1.808650\n 1.163475\n 1.270130\n 6\n \n \n 21\n -4.160701\n 0.413565\n -0.003901\n 6\n \n \n 22\n -1.755166\n 1.076065\n 0.026516\n 6\n \n \n 23\n -5.182399\n -0.559988\n -0.120864\n 6\n \n \n 24\n -4.522191\n 1.744082\n 0.362276\n 6\n \n \n 25\n -6.507939\n -0.258424\n 0.153658\n 6\n \n \n 26\n 0.537641\n 1.551679\n 0.969239\n 6\n \n \n 27\n -2.174299\n 2.479860\n -0.035211\n 6\n \n \n 28\n -5.879268\n 2.018216\n 0.661913\n 6\n \n \n 29\n -3.510756\n 2.799828\n 0.301268\n 6\n \n \n 30\n -6.857056\n 1.039294\n 0.565859\n 6\n \n \n 31\n -1.310141\n 3.550142\n -0.513850\n 6\n \n \n 32\n -3.868442\n 4.172357\n 0.493928\n 6\n \n \n 33\n -0.130878\n 3.318201\n -1.280251\n 6\n \n \n 34\n 0.652713\n 4.363050\n -1.735889\n 6\n \n \n 35\n -1.706238\n 4.914929\n -0.317125\n 6\n \n \n 36\n 0.304609\n 5.703809\n -1.449030\n 6\n \n \n 37\n -2.982037\n 5.188002\n 0.256906\n 6\n \n \n 38\n -0.862698\n 5.969343\n -0.760710\n 6\n \n \n 39\n 2.805320\n -7.073306\n -1.498986\n 1\n \n \n 40\n 1.882127\n -4.880040\n -0.942065\n 1\n \n \n 41\n 5.194945\n -7.602451\n -1.015254\n 1\n \n \n 42\n 6.642052\n -5.882844\n 0.039682\n 1\n \n \n 43\n 6.977752\n -3.663371\n 0.963962\n 1\n \n \n 44\n 6.122539\n -1.423883\n 1.552309\n 1\n \n \n 45\n 1.209927\n -3.070174\n -0.461567\n 1\n \n \n 46\n 4.299683\n 0.195775\n 1.619559\n 1\n \n \n 47\n -0.727020\n -2.661062\n -0.449900\n 1\n \n \n 48\n -3.053478\n -2.045319\n -0.513750\n 1\n \n \n 49\n 2.479201\n 1.843748\n 1.786931\n 1\n \n \n 50\n -4.934776\n -1.570582\n -0.420274\n 1\n \n \n 51\n -7.269614\n -1.025556\n 0.059075\n 1\n \n \n 52\n 0.201795\n 2.537836\n 1.257444\n 1\n \n \n 53\n 0.145566\n 2.303715\n -1.532968\n 1\n \n \n 54\n -6.176941\n 3.014308\n 0.963560\n 1\n \n \n 55\n -7.889262\n 1.279546\n 0.799154\n 1\n \n \n 56\n -4.864767\n 4.421663\n 0.834792\n 1\n \n \n 57\n 1.536844\n 4.150815\n -2.328454\n 1\n \n \n 58\n 0.936044\n 6.515445\n -1.795735\n 1\n \n \n 59\n -3.267575\n 6.220734\n 0.434049\n 1\n \n \n 60\n -1.173662\n 6.993554\n -0.574784\n 1\n \n \n \n \n 20.0\n 0.0408\n A\n \n \n 27.0\n 0.0414\n A\n \n \n 46.0\n 0.0833\n A\n \n \n 58.0\n 0.1399\n A\n \n \n 59.0\n 0.1357\n A\n \n \n 77.0\n 0.0891\n A\n \n \n 90.0\n 0.046\n A\n \n \n 94.0\n 0.0194\n A\n \n \n 123.0\n 1.128\n A\n \n \n 132.0\n 0.3098\n A\n \n \n 156.0\n 0.8096\n A\n \n \n 179.0\n 0.3482\n A\n \n \n 196.0\n 0.6317\n A\n \n \n 207.0\n 0.7271\n A\n \n \n 219.0\n 1.039\n A\n \n \n 238.0\n 0.7726\n A\n \n \n 262.0\n 0.3764\n A\n \n \n 275.0\n 0.107\n A\n \n \n 296.0\n 2.056\n A\n \n \n 300.0\n 0.6967\n A\n \n \n 325.0\n 0.4905\n A\n \n \n 342.0\n 0.4236\n A\n \n \n 359.0\n 1.043\n A\n \n \n 369.0\n 2.225\n A\n \n \n 399.0\n 0.3861\n A\n \n \n 413.0\n 1.201\n A\n \n \n 415.0\n 2.383\n A\n \n \n 427.0\n 5.131\n A\n \n \n 445.0\n 1.177\n A\n \n \n 458.0\n 4.847\n A\n \n \n 468.0\n 2.768\n A\n \n \n 475.0\n 1.206\n A\n \n \n 493.0\n 3.751\n A\n \n \n 506.0\n 2.059\n A\n \n \n 518.0\n 1.009\n A\n \n \n 527.0\n 1.083\n A\n \n \n 530.0\n 10.86\n A\n \n \n 536.0\n 2.065\n A\n \n \n 540.0\n 0.6941\n A\n \n \n 543.0\n 1.609\n A\n \n \n 549.0\n 0.5977\n A\n \n \n 565.0\n 2.851\n A\n \n \n 579.0\n 4.962\n A\n \n \n 602.0\n 9.072\n A\n \n \n 603.0\n 4.727\n A\n \n \n 609.0\n 1.145\n A\n \n \n 614.0\n 3.079\n A\n \n \n 651.0\n 2.737\n A\n \n \n 663.0\n 3.042\n A\n \n \n 665.0\n 4.97\n A\n \n \n 686.0\n 6.855\n A\n \n \n 691.0\n 3.315\n A\n \n \n 713.0\n 2.452\n A\n \n \n 715.0\n 2.499\n A\n \n \n 728.0\n 4.195\n A\n \n \n 731.0\n 2.476\n A\n \n \n 744.0\n 35.69\n A\n \n \n 748.0\n 19.28\n A\n \n \n 755.0\n 18.84\n A\n \n \n 763.0\n 54.71\n A\n \n \n 770.0\n 1.749\n A\n \n \n 774.0\n 11.52\n A\n \n \n 780.0\n 0.9967\n A\n \n \n 789.0\n 1.145\n A\n \n \n 805.0\n 33.88\n A\n \n \n 809.0\n 59.73\n A\n \n \n 817.0\n 6.93\n A\n \n \n 820.0\n 5.135\n A\n \n \n 826.0\n 3.416\n A\n \n \n 846.0\n 5.086\n A\n \n \n 857.0\n 0.7916\n A\n \n \n 859.0\n 1.019\n A\n \n \n 867.0\n 9.066\n A\n \n \n 868.0\n 7.694\n A\n \n \n 869.0\n 13.67\n A\n \n \n 875.0\n 9.347\n A\n \n \n 902.0\n 31.55\n A\n \n \n 907.0\n 0.6049\n A\n \n \n 923.0\n 1.759\n A\n \n \n 936.0\n 3.482\n A\n \n \n 938.0\n 2.361\n A\n \n \n 946.0\n 2.418\n A\n \n \n 952.0\n 0.601\n A\n \n \n 959.0\n 2.604\n A\n \n \n 968.0\n 0.1045\n A\n \n \n 974.0\n 0.6289\n A\n \n \n 977.0\n 0.0154\n A\n \n \n 978.0\n 0.5374\n A\n \n \n 982.0\n 0.0215\n A\n \n \n 987.0\n 1.088\n A\n \n \n 1020.0\n 1.518\n A\n \n \n 1033.0\n 5.495\n A\n \n \n 1040.0\n 3.754\n A\n \n \n 1050.0\n 1.923\n A\n \n \n 1055.0\n 1.898\n A\n \n \n 1074.0\n 0.5688\n A\n \n \n 1097.0\n 0.6167\n A\n \n \n 1118.0\n 0.9556\n A\n \n \n 1136.0\n 0.3306\n A\n \n \n 1145.0\n 0.6009\n A\n \n \n 1154.0\n 0.4782\n A\n \n \n 1161.0\n 1.617\n A\n \n \n 1164.0\n 0.7555\n A\n \n \n 1167.0\n 2.71\n A\n \n \n 1174.0\n 0.2915\n A\n \n \n 1177.0\n 3.517\n A\n \n \n 1194.0\n 0.6624\n A\n \n \n 1202.0\n 1.944\n A\n \n \n 1211.0\n 2.625\n A\n \n \n 1218.0\n 7.788\n A\n \n \n 1223.0\n 0.3725\n A\n \n \n 1231.0\n 6.829\n A\n \n \n 1237.0\n 6.143\n A\n \n \n 1252.0\n 1.255\n A\n \n \n 1258.0\n 0.3427\n A\n \n \n 1270.0\n 0.9476\n A\n \n \n 1282.0\n 10.04\n A\n \n \n 1289.0\n 0.2413\n A\n \n \n 1293.0\n 0.274\n A\n \n \n 1308.0\n 1.169\n A\n \n \n 1323.0\n 0.8284\n A\n \n \n 1327.0\n 0.5172\n A\n \n \n 1332.0\n 6.886\n A\n \n \n 1338.0\n 2.081\n A\n \n \n 1347.0\n 4.033\n A\n \n \n 1350.0\n 2.063\n A\n \n \n 1366.0\n 1.13\n A\n \n \n 1369.0\n 0.9129\n A\n \n \n 1397.0\n 1.889\n A\n \n \n 1411.0\n 3.888\n A\n \n \n 1415.0\n 3.967\n A\n \n \n 1415.0\n 1.918\n A\n \n \n 1429.0\n 6.86\n A\n \n \n 1434.0\n 2.983\n A\n \n \n 1452.0\n 44.02\n A\n \n \n 1455.0\n 0.0735\n A\n \n \n 1466.0\n 12.75\n A\n \n \n 1473.0\n 6.69\n A\n \n \n 1492.0\n 8.946\n A\n \n \n 1496.0\n 3.871\n A\n \n \n 1518.0\n 1.882\n A\n \n \n 1532.0\n 5.314\n A\n \n \n 1536.0\n 0.2671\n A\n \n \n 1546.0\n 0.8065\n A\n \n \n 1561.0\n 0.4643\n A\n \n \n 1578.0\n 0.4226\n A\n \n \n 1581.0\n 3.309\n A\n \n \n 1586.0\n 0.6317\n A\n \n \n 1588.0\n 0.9308\n A\n \n \n 1595.0\n 0.5394\n A\n \n \n 1598.0\n 0.2481\n A\n \n \n 1603.0\n 3.276\n A\n \n \n 3046.0\n 4.636\n A\n \n \n 3048.0\n 7.767\n A\n \n \n 3049.0\n 1.899\n A\n \n \n 3050.0\n 3.816\n A\n \n \n 3056.0\n 7.963\n A\n \n \n 3057.0\n 17.91\n A\n \n \n 3058.0\n 5.021\n A\n \n \n 3060.0\n 6.468\n A\n \n \n 3063.0\n 20.88\n A\n \n \n 3070.0\n 50.12\n A\n \n \n 3072.0\n 29.34\n A\n \n \n 3075.0\n 42.73\n A\n \n \n 3078.0\n 23.1\n A\n \n \n 3080.0\n 44.58\n A\n \n \n 3087.0\n 16.13\n A\n \n \n 3089.0\n 4.169\n A\n \n \n 3093.0\n 9.535\n A\n \n \n 3105.0\n 21.65\n A\n \n \n 3109.0\n 48.07\n A\n \n \n 3111.0\n 7.581\n A\n \n \n 3112.0\n 30.26\n A\n \n \n 3115.0\n 6.948\n A\n \n \n \n \n\n"},{"idBenzenoid":94,"inchi":"1S/C36H20/c1-3-13-27-21(7-1)17-23-9-5-11-25-19-31-29(35(27)33(23)25)15-16-30-32(31)20-26-12-6-10-24-18-22-8-2-4-14-28(22)36(30)34(24)26/h1-20H","smiles":"c1ccc2c(c1)cc1cccc3cc4c5cc6cccc7cc8ccccc8c(c5ccc4c2c13)c76","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][Ring1][S][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch2][=C][Ring1][S][Ring2][Ring1][Ring2]","label":"2-12-18-20-21-22-28-29-38","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.7,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -3_9 -3_10\ne -5_10 -4_11\ne -3_10 -4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \n","geometry":"C -3.872229 3.741117 -0.388716 \nC -3.106589 2.592348 -0.346316 \nC -5.263499 3.694510 -0.109437 \nC -3.671969 1.320903 -0.024854 \nC -5.865989 2.481297 0.126089 \nC -5.110649 1.265585 0.132188 \nC -5.759579 0.024573 0.239784 \nC -2.910769 0.095616 0.066449 \nC -5.053759 -1.179310 0.123725 \nC 3.106561 2.592328 -0.346445 \nC 3.872201 3.741097 -0.388954 \nC 3.671961 1.320913 -0.024933 \nC 5.263481 3.694510 -0.109725 \nC -0.702879 1.115386 0.707341 \nC 0.702891 1.115386 0.707331 \nC -1.454099 0.054472 0.198810 \nC 1.454101 0.054472 0.198811 \nC -3.614019 -1.137564 0.026793 \nC -0.741189 -1.187725 -0.082072 \nC -5.719059 -2.443020 0.104245 \nC -2.896599 -2.377836 -0.122892 \nC -5.005819 -3.617911 -0.043957 \nC 5.110641 1.265615 0.132089 \nC 2.910771 0.095616 0.066440 \nC 5.865981 2.481317 0.125870 \nC 5.759581 0.024613 0.239785 \nC 0.741201 -1.187725 -0.082052 \nC 3.614021 -1.137563 0.026874 \nC -1.475799 -2.344995 -0.243320 \nC 1.475821 -2.345004 -0.243250 \nC -3.603539 -3.588535 -0.168160 \nC 5.053771 -1.179290 0.123826 \nC 2.896621 -2.377836 -0.122761 \nC 5.719061 -2.443010 0.104476 \nC 3.603561 -3.588544 -0.167919 \nC 5.005831 -3.617901 -0.043656 \nH -3.410259 4.685208 -0.659263 \nH -2.060609 2.652672 -0.614245 \nH -5.849549 4.607742 -0.122558 \nH -6.938889 2.417490 0.283653 \nH -6.838759 0.000588 0.364699 \nH 2.060561 2.652642 -0.614335 \nH 3.410211 4.685177 -0.659522 \nH 5.849531 4.607741 -0.122956 \nH -1.207379 1.967362 1.143341 \nH 1.207401 1.967382 1.143301 \nH -6.801029 -2.460509 0.193331 \nH -5.525509 -4.570280 -0.069748 \nH 6.938891 2.417530 0.283395 \nH 6.838761 0.000638 0.364701 \nH -0.981839 -3.293805 -0.418706 \nH 0.981871 -3.293815 -0.418646 \nH -3.052539 -4.515445 -0.296249 \nH 6.801031 -2.460478 0.193612 \nH 3.052571 -4.515465 -0.295978 \nH 5.525521 -4.570280 -0.069336 \n","weight":452.54544,"diameter":6,"frequencies":"13.0 32.0 63.0 76.0 90.0 98.0 102.0 117.0 147.0 160.0 203.0 221.0 225.0 245.0 261.0 283.0 298.0 303.0 305.0 340.0 350.0 365.0 370.0 396.0 408.0 425.0 441.0 450.0 462.0 492.0 499.0 505.0 525.0 526.0 530.0 555.0 566.0 571.0 576.0 590.0 594.0 611.0 621.0 622.0 639.0 648.0 651.0 675.0 685.0 705.0 728.0 734.0 744.0 751.0 755.0 765.0 777.0 784.0 784.0 796.0 797.0 805.0 837.0 841.0 842.0 855.0 856.0 870.0 885.0 886.0 889.0 891.0 898.0 904.0 918.0 921.0 940.0 948.0 962.0 967.0 967.0 973.0 991.0 1000.0 1025.0 1029.0 1038.0 1062.0 1063.0 1069.0 1074.0 1133.0 1137.0 1155.0 1158.0 1164.0 1176.0 1178.0 1179.0 1183.0 1188.0 1209.0 1223.0 1229.0 1238.0 1253.0 1272.0 1281.0 1286.0 1290.0 1297.0 1313.0 1329.0 1333.0 1335.0 1354.0 1355.0 1368.0 1369.0 1375.0 1391.0 1397.0 1410.0 1413.0 1439.0 1447.0 1451.0 1463.0 1478.0 1490.0 1497.0 1511.0 1524.0 1530.0 1535.0 1542.0 1543.0 1555.0 1576.0 1586.0 1593.0 1594.0 3049.0 3049.0 3051.0 3051.0 3053.0 3053.0 3061.0 3061.0 3063.0 3063.0 3067.0 3080.0 3080.0 3080.0 3080.0 3084.0 3090.0 3102.0 3109.0 3114.0","intensities":"0.0013 0.1533 0.0962 0.3361 0.9708 0.6005 0.6075 0.4977 3.272 0.0937 0.1449 1.084 0.1328 1.002 0.0183 0.2213 4.546 0.0135 1.971 0.208 1.391 1.426 2.52 0.2002 0.1188 7.556 0.2186 0.5721 1.136 18.44 1.047 0.6134 14.82 0.0034 0.0074 1.984 0.015 2.694 0.5368 0.8606 0.185 7.522 4.642 4.516 9.695 0.285 28.38 7.572 23.9 4.18 0.4918 13.14 17.86 76.92 6.513 19.65 0.1886 7.354 0.7819 0.0362 1.208 2.622 2.564 22.53 0.6467 20.63 0.06 4.471 0.5359 11.87 99.91 0.2798 3.774 3.272 2.502 18.79 2.591 0.4866 1.11 0.0891 5.224 0.2118 0.7643 1.101 4.905 3.331 0.1016 1.949 1.221 3.636 3.808 1.239 5.539 0.5105 0.1647 0.5875 5.68 1.26 1.865 1.903 0.2979 2.48 0.2754 2.829 0.1959 1.545 4.521 0.8381 4.015 0.6769 1.262 12.78 0.7747 17.69 2.407 0.0282 0.0565 1.935 1.212 27.57 0.3106 0.152 1.617 17.44 8.283 0.949 1.606 5.011 0.5893 6.124 4.06 2.916 1.336 11.81 0.95 11.5 2.088 28.66 6.387 0.2594 45.59 0.3014 4.725 0.0724 27.66 0.2954 0.9234 0.4733 13.05 5.839 48.14 3.482 8.971 89.55 44.42 145.3 28.94 29.34 7.016 8.805 11.03 12.65","zeroPointEnergy":0.445621,"finalEnergy":-1383.609083,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-3-13-27-21(7-1)17-23-9-5-11-25-19-31-29(35(27)33(23)25)15-16-30-32(31)20-26-12-6-10-24-18-22-8-2-4-14-28(22)36(30)34(24)26/h1-20H\n \n 452.54544\n -1383.609083\n 0.445621\n C36H20\n 0\n Cs\n B3LYP\n 4\n 2\n 6\n 8\n 0\n \n \n 1\n -3.872229\n 3.741117\n -0.388716\n 6\n \n \n 2\n -3.106589\n 2.592348\n -0.346316\n 6\n \n \n 3\n -5.263499\n 3.694510\n -0.109437\n 6\n \n \n 4\n -3.671969\n 1.320903\n -0.024854\n 6\n \n \n 5\n -5.865989\n 2.481297\n 0.126089\n 6\n \n \n 6\n -5.110649\n 1.265585\n 0.132188\n 6\n \n \n 7\n -5.759579\n 0.024573\n 0.239784\n 6\n \n \n 8\n -2.910769\n 0.095616\n 0.066449\n 6\n \n \n 9\n -5.053759\n -1.179310\n 0.123725\n 6\n \n \n 10\n 3.106561\n 2.592328\n -0.346445\n 6\n \n \n 11\n 3.872201\n 3.741097\n -0.388954\n 6\n \n \n 12\n 3.671961\n 1.320913\n -0.024933\n 6\n \n \n 13\n 5.263481\n 3.694510\n -0.109725\n 6\n \n \n 14\n -0.702879\n 1.115386\n 0.707341\n 6\n \n \n 15\n 0.702891\n 1.115386\n 0.707331\n 6\n \n \n 16\n -1.454099\n 0.054472\n 0.198810\n 6\n \n \n 17\n 1.454101\n 0.054472\n 0.198811\n 6\n \n \n 18\n -3.614019\n -1.137564\n 0.026793\n 6\n \n \n 19\n -0.741189\n -1.187725\n -0.082072\n 6\n \n \n 20\n -5.719059\n -2.443020\n 0.104245\n 6\n \n \n 21\n -2.896599\n -2.377836\n -0.122892\n 6\n \n \n 22\n 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203.0\n 0.1449\n A\n \n \n 221.0\n 1.084\n A\n \n \n 225.0\n 0.1328\n A\n \n \n 245.0\n 1.002\n A\n \n \n 261.0\n 0.0183\n A\n \n \n 283.0\n 0.2213\n A\n \n \n 298.0\n 4.546\n A\n \n \n 303.0\n 0.0135\n A\n \n \n 305.0\n 1.971\n A\n \n \n 340.0\n 0.208\n A\n \n \n 350.0\n 1.391\n A\n \n \n 365.0\n 1.426\n A\n \n \n 370.0\n 2.52\n A\n \n \n 396.0\n 0.2002\n A\n \n \n 408.0\n 0.1188\n A\n \n \n 425.0\n 7.556\n A\n \n \n 441.0\n 0.2186\n A\n \n \n 450.0\n 0.5721\n A\n \n \n 462.0\n 1.136\n A\n \n \n 492.0\n 18.44\n A\n \n \n 499.0\n 1.047\n A\n \n \n 505.0\n 0.6134\n A\n \n \n 525.0\n 14.82\n A\n \n \n 526.0\n 0.0034\n A\n \n \n 530.0\n 0.0074\n A\n \n \n 555.0\n 1.984\n A\n \n \n 566.0\n 0.015\n A\n \n \n 571.0\n 2.694\n A\n \n \n 576.0\n 0.5368\n A\n \n \n 590.0\n 0.8606\n A\n \n \n 594.0\n 0.185\n A\n \n \n 611.0\n 7.522\n A\n \n \n 621.0\n 4.642\n A\n \n \n 622.0\n 4.516\n A\n \n \n 639.0\n 9.695\n A\n \n \n 648.0\n 0.285\n A\n \n \n 651.0\n 28.38\n A\n \n \n 675.0\n 7.572\n A\n \n \n 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8.805\n A\n \n \n 3109.0\n 11.03\n A\n \n \n 3114.0\n 12.65\n A\n \n \n \n \n\n"},{"idBenzenoid":95,"inchi":"1S/C35H54/c1-2-11-23-21(7-1)17-31-30-19-32-28-14-4-9-20-8-3-13-25(33(20)28)26-15-6-16-27(35(26)32)29(30)18-22-10-5-12-24(23)34(22)31/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CC1C3CC4C5CCCC6CCCC(C7CCCC(C3CC3CCCC2C31)C74)C65","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring2][C][C][C][C][C][C][Branch2][Ring1][Ring2][C][Ring2][Ring1][C][C][C][C][C][C][C][Ring2][Ring1][=N][C][Ring1][=Branch1][Ring2][Ring1][#Branch2][C][Ring1][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]","label":"2-9-10-11-12-13-19-22-28","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.8421,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne 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6\n \n \n 3\n 2.922622\n 5.102631\n -0.000000\n 6\n \n \n 4\n -0.174108\n 3.014471\n 0.000000\n 6\n \n \n 5\n 2.207122\n 2.366381\n -0.000000\n 6\n \n \n 6\n -0.600238\n 1.682001\n 0.000000\n 6\n \n \n 7\n 3.913322\n 4.119401\n -0.000000\n 6\n \n \n 8\n 3.587872\n 2.741941\n -0.000000\n 6\n \n \n 9\n 4.611832\n 1.705941\n -0.000000\n 6\n \n \n 10\n 1.808622\n 0.979471\n -0.000000\n 6\n \n \n 11\n 6.001612\n 1.981111\n -0.000000\n 6\n \n \n 12\n 6.940572\n 0.960341\n -0.000000\n 6\n \n \n 13\n 4.195072\n 0.336071\n -0.000000\n 6\n \n \n 14\n 6.526892\n -0.390839\n -0.000000\n 6\n \n \n 15\n -2.018598\n 1.316521\n 0.000000\n 6\n \n \n 16\n 0.382872\n 0.638011\n -0.000000\n 6\n \n \n 17\n -3.028678\n 2.303291\n 0.000000\n 6\n \n \n 18\n -2.408798\n -0.063039\n 0.000000\n 6\n \n \n 19\n -4.370548\n 1.954651\n 0.000000\n 6\n \n \n 20\n 2.812112\n 0.011401\n -0.000000\n 6\n \n \n 21\n -0.053918\n -0.700949\n -0.000000\n 6\n \n \n 22\n 5.178732\n -0.692969\n -0.000000\n 6\n \n \n 23\n 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1.981\n A\"\n \n \n 275.0\n 0.0915\n A'\n \n \n 283.0\n 0.4487\n A\"\n \n \n 303.0\n 0.7816\n A\"\n \n \n 306.0\n 0.2156\n A'\n \n \n 364.0\n 0.1798\n A'\n \n \n 376.0\n 0.0345\n A\"\n \n \n 393.0\n 0.0674\n A'\n \n \n 424.0\n 0.0168\n A\"\n \n \n 438.0\n 1.06\n A'\n \n \n 447.0\n 0.4578\n A'\n \n \n 448.0\n 2.246\n A\"\n \n \n 459.0\n 0.3377\n A'\n \n \n 463.0\n 0.0278\n A\"\n \n \n 487.0\n 0.429\n A\"\n \n \n 493.0\n 0.21\n A\"\n \n \n 504.0\n 0.8996\n A'\n \n \n 515.0\n 2.311\n A\"\n \n \n 533.0\n 0.0738\n A'\n \n \n 541.0\n 0.796\n A'\n \n \n 542.0\n 1.248\n A\"\n \n \n 556.0\n 0.3765\n A'\n \n \n 566.0\n 14.3\n A'\n \n \n 570.0\n 1.945\n A\"\n \n \n 594.0\n 1.096\n A'\n \n \n 600.0\n 3.579\n A\"\n \n \n 612.0\n 0.8264\n A\"\n \n \n 614.0\n 2.845\n A'\n \n \n 632.0\n 0.0001\n A\"\n \n \n 640.0\n 2.342\n A'\n \n \n 644.0\n 1.661\n A\"\n \n \n 666.0\n 0.6951\n A'\n \n \n 684.0\n 4.608\n A'\n \n \n 693.0\n 2.531\n A\"\n \n \n 731.0\n 0.094\n A\"\n \n \n 734.0\n 10.53\n A\"\n \n \n 744.0\n 0.0485\n A'\n \n \n 744.0\n 4.116\n A\"\n \n \n 749.0\n 78.57\n A\"\n \n \n 758.0\n 4.83\n A\"\n \n \n 762.0\n 4.972\n A\"\n \n \n 769.0\n 2.888\n A'\n \n \n 791.0\n 36.88\n A\"\n \n \n 792.0\n 1.575\n A'\n \n \n 795.0\n 12.2\n A'\n \n \n 800.0\n 60.06\n A\"\n \n \n 828.0\n 14.14\n A\"\n \n \n 828.0\n 0.8095\n A'\n \n \n 831.0\n 1.816\n A\"\n \n \n 841.0\n 41.01\n A\"\n \n \n 859.0\n 9.595\n A\"\n \n \n 864.0\n 0.9491\n A'\n \n \n 872.0\n 9.742\n A\"\n \n \n 879.0\n 10.92\n A\"\n \n \n 880.0\n 8.457\n A\"\n \n \n 889.0\n 2.086\n A\"\n \n \n 900.0\n 0.0683\n A\"\n \n \n 907.0\n 1.014\n A'\n \n \n 934.0\n 0.3928\n A'\n \n \n 937.0\n 1.978\n A\"\n \n \n 952.0\n 0.4867\n A'\n \n \n 960.0\n 0.2627\n A\"\n \n \n 961.0\n 1.48\n A\"\n \n \n 963.0\n 0.1071\n A\"\n \n \n 973.0\n 1.958\n A\"\n \n \n 978.0\n 0.0735\n A\"\n \n \n 999.0\n 1.146\n A'\n \n \n 1030.0\n 4.425\n A'\n \n \n 1041.0\n 2.84\n A'\n \n \n 1063.0\n 0.6333\n A'\n \n \n 1072.0\n 0.0188\n A'\n \n \n 1077.0\n 3.712\n A'\n \n \n 1088.0\n 1.413\n A'\n \n \n 1099.0\n 2.312\n A'\n \n \n 1132.0\n 0.1981\n A'\n \n \n 1135.0\n 2.548\n A'\n \n \n 1156.0\n 5.259\n A'\n \n \n 1159.0\n 0.3514\n A'\n \n \n 1165.0\n 0.2338\n A'\n \n \n 1183.0\n 0.4381\n A'\n \n \n 1187.0\n 0.7403\n A'\n \n \n 1195.0\n 2.142\n A'\n \n \n 1199.0\n 0.585\n A'\n \n \n 1213.0\n 0.0975\n A'\n \n \n 1215.0\n 1.887\n A'\n \n \n 1218.0\n 1.142\n A'\n \n \n 1227.0\n 6.325\n A'\n \n \n 1246.0\n 0.4417\n A'\n \n \n 1257.0\n 7.689\n A'\n \n \n 1272.0\n 2.369\n A'\n \n \n 1273.0\n 2.992\n A'\n \n \n 1294.0\n 0.548\n A'\n \n \n 1307.0\n 1.555\n A'\n \n \n 1312.0\n 0.7453\n A'\n \n \n 1320.0\n 0.0169\n A'\n \n \n 1326.0\n 8.411\n A'\n \n \n 1337.0\n 0.3546\n A'\n \n \n 1347.0\n 1.566\n A'\n \n \n 1348.0\n 1.288\n A'\n \n \n 1355.0\n 11.57\n A'\n \n \n 1376.0\n 27.3\n A'\n \n \n 1379.0\n 1.07\n A'\n \n \n 1398.0\n 9.353\n A'\n \n \n 1411.0\n 2.767\n A'\n \n \n 1425.0\n 0.261\n A'\n \n \n 1432.0\n 4.921\n A'\n \n \n 1439.0\n 7.506\n A'\n \n \n 1455.0\n 3.586\n A'\n \n \n 1460.0\n 0.3925\n A'\n \n \n 1471.0\n 3.048\n A'\n \n \n 1482.0\n 4.085\n A'\n \n \n 1500.0\n 0.6269\n A'\n \n \n 1511.0\n 0.3032\n A'\n \n \n 1516.0\n 2.532\n A'\n \n \n 1535.0\n 2.753\n A'\n \n \n 1538.0\n 0.8484\n A'\n \n \n 1541.0\n 1.536\n A'\n \n \n 1548.0\n 2.596\n A'\n \n \n 1562.0\n 30.32\n A'\n \n \n 1570.0\n 13.99\n A'\n \n \n 1575.0\n 11.8\n A'\n \n \n 1585.0\n 1.676\n A'\n \n \n 1590.0\n 1.747\n A'\n \n \n 3049.0\n 2.146\n A'\n \n \n 3053.0\n 2.681\n A'\n \n \n 3053.0\n 4.727\n A'\n \n \n 3055.0\n 0.849\n A'\n \n \n 3061.0\n 5.491\n A'\n \n \n 3062.0\n 18.66\n A'\n \n \n 3071.0\n 51.79\n A'\n \n \n 3071.0\n 14.77\n A'\n \n \n 3073.0\n 78.9\n A'\n \n \n 3077.0\n 19.84\n A'\n \n \n 3079.0\n 17.46\n A'\n \n \n 3082.0\n 0.5614\n A'\n \n \n 3088.0\n 25.02\n A'\n \n \n 3089.0\n 3.495\n A'\n \n \n 3093.0\n 11.03\n A'\n \n \n 3100.0\n 55.52\n A'\n \n \n 3104.0\n 17.3\n A'\n \n \n 3107.0\n 48.14\n A'\n \n \n 3127.0\n 8.928\n A'\n \n \n \n \n\n"},{"idBenzenoid":96,"inchi":"1S/C38H22/c1-2-10-25-23(9-1)17-18-24-21-35-30-15-6-5-14-29(30)33-20-19-32-28-13-4-3-11-26(28)27-12-7-8-16-31(27)37(32)38(33)36(35)22-34(24)25/h1-22H","smiles":"c1ccc2c(c1)ccc1cc3c4ccccc4c4ccc5c6ccccc6c6ccccc6c5c4c3cc12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"2-10-12-18-19-21-29-30-40","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.7273,"graphFile":"p DIMACS 38 46 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -6_8 -5_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -0.487284 -3.754365 -1.863504 \nC 0.423149 -3.283593 -2.797611 \nC -1.188195 -2.876634 -1.000731 \nC 0.636332 -1.899452 -2.921308 \nC -2.419446 -4.745961 0.156761 \nC -2.235773 -3.368047 -0.103065 \nC -3.471681 -5.202676 0.938354 \nC -3.135974 -2.432504 0.481120 \nC -0.917137 -1.478594 -1.072937 \nC -4.378362 -4.282848 1.491366 \nC -4.205307 -2.923826 1.268223 \nC -2.893844 -0.993745 0.329903 \nC -0.029825 -1.020779 -2.080853 \nC 3.414376 -1.453265 0.756286 \nC 4.488985 -2.297481 1.001230 \nC 3.591303 -0.053861 0.631062 \nC 5.791866 -1.775338 1.127472 \nC -1.672587 -0.535414 -0.230668 \nC -3.842163 -0.033811 0.763828 \nC -1.305858 0.851013 -0.052287 \nC -3.599516 1.314774 0.631418 \nC 4.916754 0.470515 0.751927 \nC 2.485759 0.869472 0.374939 \nC 5.996871 -0.410474 1.001281 \nC 5.140950 1.887232 0.614674 \nC 1.151365 0.451102 0.262109 \nC 0.088587 1.328213 -0.007823 \nC 2.760974 2.269759 0.245103 \nC -2.327534 1.793834 0.230484 \nC 0.365804 2.734123 -0.073574 \nC -2.066957 3.230944 0.069868 \nC 4.112770 2.746801 0.370949 \nC 1.693714 3.158890 0.041891 \nC -0.742088 3.688692 -0.173083 \nC -3.119666 4.176124 0.064552 \nC -0.530964 5.058419 -0.447785 \nC -2.886118 5.522521 -0.184675 \nC -1.581341 5.967096 -0.452497 \nH -0.694736 -4.816909 -1.828752 \nH 0.939252 -3.978332 -3.452310 \nH 1.305296 -1.514626 -3.684001 \nH 2.426338 -1.885937 0.653200 \nH -1.718724 -5.466788 -0.247060 \nH -3.587433 -6.265199 1.126230 \nH -5.201394 -4.629835 2.107720 \nH -4.891214 -2.231177 1.739860 \nH 0.119226 0.042582 -2.208134 \nH 0.919074 -0.593401 0.402599 \nH 4.323172 -3.366121 1.093122 \nH 6.628283 -2.439760 1.319015 \nH -4.800711 -0.355000 1.150869 \nH -4.380856 2.013589 0.901716 \nH 6.996793 0.004752 1.091652 \nH 6.158167 2.255949 0.710563 \nH 4.293745 3.813161 0.271074 \nH 1.924245 4.218079 0.024066 \nH -4.139683 3.849494 0.224615 \nH 0.467434 5.411969 -0.676429 \nH -3.714741 6.223242 -0.191508 \nH -1.393471 7.013411 -0.670504 \n","weight":478.5828,"diameter":6,"frequencies":"25.0 27.0 36.0 51.0 60.0 82.0 88.0 107.0 117.0 127.0 147.0 172.0 194.0 199.0 219.0 231.0 257.0 272.0 289.0 313.0 319.0 332.0 355.0 393.0 400.0 412.0 421.0 430.0 435.0 450.0 458.0 472.0 482.0 494.0 496.0 519.0 524.0 542.0 545.0 551.0 559.0 577.0 594.0 616.0 623.0 628.0 631.0 636.0 660.0 673.0 680.0 709.0 715.0 724.0 727.0 731.0 745.0 749.0 753.0 761.0 763.0 765.0 776.0 779.0 799.0 807.0 810.0 816.0 837.0 862.0 864.0 868.0 869.0 874.0 888.0 901.0 910.0 933.0 937.0 940.0 944.0 948.0 968.0 978.0 978.0 982.0 983.0 993.0 996.0 1002.0 1027.0 1039.0 1048.0 1051.0 1055.0 1065.0 1096.0 1098.0 1100.0 1131.0 1145.0 1149.0 1167.0 1171.0 1174.0 1176.0 1193.0 1195.0 1209.0 1216.0 1220.0 1222.0 1243.0 1254.0 1266.0 1277.0 1282.0 1289.0 1293.0 1303.0 1311.0 1322.0 1322.0 1325.0 1330.0 1333.0 1362.0 1370.0 1399.0 1416.0 1421.0 1423.0 1433.0 1437.0 1448.0 1459.0 1465.0 1479.0 1486.0 1498.0 1521.0 1533.0 1538.0 1549.0 1555.0 1566.0 1580.0 1584.0 1586.0 1588.0 1595.0 1599.0 3046.0 3049.0 3057.0 3057.0 3059.0 3061.0 3068.0 3070.0 3071.0 3075.0 3075.0 3077.0 3080.0 3086.0 3090.0 3090.0 3093.0 3097.0 3099.0 3108.0 3113.0 3129.0","intensities":"0.034 0.0134 0.0905 0.292 0.0748 0.1279 0.0695 0.2125 0.321 0.6277 0.6168 0.1516 1.095 0.1628 0.2679 0.1648 1.293 0.3082 0.2408 0.1706 0.2542 0.4247 0.5629 2.486 0.2651 2.755 1.143 7.618 1.654 0.2489 0.512 1.718 5.112 2.064 0.4065 0.3951 2.259 0.9897 3.189 0.5823 0.9108 3.449 4.203 3.933 2.107 2.912 1.389 2.152 7.235 5.081 3.631 0.6472 2.935 13.2 1.556 2.802 19.86 20.94 126.0 21.91 23.15 1.77 5.014 2.414 3.19 2.961 25.36 19.2 0.0202 0.7457 0.7301 0.8856 0.5783 2.996 34.98 8.087 0.4475 0.5279 1.556 5.177 0.6477 3.076 0.0673 0.0993 0.0877 0.049 1.119 2.204 0.0177 0.1246 5.298 0.8249 3.353 1.274 4.577 0.2226 0.1983 0.8179 0.3446 0.0281 0.4579 0.5584 0.9252 0.1212 0.8386 1.452 0.5346 2.473 1.534 4.037 2.25 0.7186 4.96 4.93 3.272 0.55 1.84 1.132 2.206 0.298 2.108 0.5055 0.7364 2.777 3.561 2.117 14.97 5.188 0.8388 1.202 7.625 17.48 17.72 10.12 19.23 2.766 15.75 10.66 19.59 1.836 2.284 1.334 0.5726 0.0842 0.0297 0.5913 1.767 1.354 0.3694 0.1173 0.3893 0.9699 1.2 4.267 0.2209 0.7785 3.329 7.836 27.31 56.5 28.35 10.77 4.725 49.33 1.37 3.272 30.52 13.99 30.75 17.14 43.69 53.51 6.746 5.015","zeroPointEnergy":0.48136,"finalEnergy":-1461.053212,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-2-10-25-23(9-1)17-18-24-21-35-30-15-6-5-14-29(30)33-20-19-32-28-13-4-3-11-26(28)27-12-7-8-16-31(27)37(32)38(33)36(35)22-34(24)25/h1-22H\n \n 478.5828\n -1461.053212\n 0.481360\n C38H22\n 0\n C1\n B3LYP\n 2\n 4\n 0\n 16\n 0\n \n \n 1\n -0.487284\n -3.754365\n -1.863504\n 6\n \n \n 2\n 0.423149\n -3.283593\n -2.797611\n 6\n \n \n 3\n -1.188195\n -2.876634\n -1.000731\n 6\n \n \n 4\n 0.636332\n -1.899452\n -2.921308\n 6\n \n \n 5\n -2.419446\n -4.745961\n 0.156761\n 6\n \n \n 6\n -2.235773\n -3.368047\n -0.103065\n 6\n \n \n 7\n -3.471681\n -5.202676\n 0.938354\n 6\n \n \n 8\n -3.135974\n -2.432504\n 0.481120\n 6\n \n \n 9\n -0.917137\n -1.478594\n -1.072937\n 6\n \n \n 10\n -4.378362\n -4.282848\n 1.491366\n 6\n \n \n 11\n -4.205307\n -2.923826\n 1.268223\n 6\n \n \n 12\n -2.893844\n -0.993745\n 0.329903\n 6\n \n \n 13\n -0.029825\n -1.020779\n -2.080853\n 6\n \n \n 14\n 3.414376\n -1.453265\n 0.756286\n 6\n \n \n 15\n 4.488985\n -2.297481\n 1.001230\n 6\n \n \n 16\n 3.591303\n -0.053861\n 0.631062\n 6\n \n \n 17\n 5.791866\n -1.775338\n 1.127472\n 6\n \n \n 18\n -1.672587\n -0.535414\n -0.230668\n 6\n \n \n 19\n -3.842163\n -0.033811\n 0.763828\n 6\n \n \n 20\n -1.305858\n 0.851013\n -0.052287\n 6\n \n \n 21\n -3.599516\n 1.314774\n 0.631418\n 6\n \n \n 22\n 4.916754\n 0.470515\n 0.751927\n 6\n \n \n 23\n 2.485759\n 0.869472\n 0.374939\n 6\n \n \n 24\n 5.996871\n -0.410474\n 1.001281\n 6\n \n \n 25\n 5.140950\n 1.887232\n 0.614674\n 6\n \n \n 26\n 1.151365\n 0.451102\n 0.262109\n 6\n \n \n 27\n 0.088587\n 1.328213\n -0.007823\n 6\n \n \n 28\n 2.760974\n 2.269759\n 0.245103\n 6\n \n \n 29\n -2.327534\n 1.793834\n 0.230484\n 6\n \n \n 30\n 0.365804\n 2.734123\n -0.073574\n 6\n \n \n 31\n -2.066957\n 3.230944\n 0.069868\n 6\n \n \n 32\n 4.112770\n 2.746801\n 0.370949\n 6\n \n \n 33\n 1.693714\n 3.158890\n 0.041891\n 6\n \n \n 34\n -0.742088\n 3.688692\n -0.173083\n 6\n \n \n 35\n -3.119666\n 4.176124\n 0.064552\n 6\n \n \n 36\n -0.530964\n 5.058419\n -0.447785\n 6\n \n \n 37\n -2.886118\n 5.522521\n -0.184675\n 6\n \n \n 38\n -1.581341\n 5.967096\n -0.452497\n 6\n \n \n 39\n -0.694736\n -4.816909\n -1.828752\n 1\n \n \n 40\n 0.939252\n -3.978332\n -3.452310\n 1\n \n \n 41\n 1.305296\n -1.514626\n -3.684001\n 1\n \n \n 42\n 2.426338\n -1.885937\n 0.653200\n 1\n \n \n 43\n -1.718724\n -5.466788\n -0.247060\n 1\n \n \n 44\n -3.587433\n -6.265199\n 1.126230\n 1\n \n \n 45\n -5.201394\n -4.629835\n 2.107720\n 1\n \n \n 46\n -4.891214\n -2.231177\n 1.739860\n 1\n \n \n 47\n 0.119226\n 0.042582\n -2.208134\n 1\n \n \n 48\n 0.919074\n -0.593401\n 0.402599\n 1\n \n \n 49\n 4.323172\n -3.366121\n 1.093122\n 1\n \n \n 50\n 6.628283\n -2.439760\n 1.319015\n 1\n \n \n 51\n -4.800711\n -0.355000\n 1.150869\n 1\n \n \n 52\n -4.380856\n 2.013589\n 0.901716\n 1\n \n \n 53\n 6.996793\n 0.004752\n 1.091652\n 1\n \n \n 54\n 6.158167\n 2.255949\n 0.710563\n 1\n \n \n 55\n 4.293745\n 3.813161\n 0.271074\n 1\n \n \n 56\n 1.924245\n 4.218079\n 0.024066\n 1\n \n \n 57\n -4.139683\n 3.849494\n 0.224615\n 1\n \n \n 58\n 0.467434\n 5.411969\n -0.676429\n 1\n \n \n 59\n -3.714741\n 6.223242\n -0.191508\n 1\n \n \n 60\n -1.393471\n 7.013411\n -0.670504\n 1\n \n \n \n \n 25.0\n 0.034\n A\n \n \n 27.0\n 0.0134\n A\n \n \n 36.0\n 0.0905\n A\n \n \n 51.0\n 0.292\n A\n \n \n 60.0\n 0.0748\n A\n \n \n 82.0\n 0.1279\n A\n \n \n 88.0\n 0.0695\n A\n \n \n 107.0\n 0.2125\n A\n \n \n 117.0\n 0.321\n A\n \n \n 127.0\n 0.6277\n A\n \n \n 147.0\n 0.6168\n A\n \n \n 172.0\n 0.1516\n A\n \n \n 194.0\n 1.095\n A\n \n \n 199.0\n 0.1628\n A\n \n \n 219.0\n 0.2679\n A\n \n \n 231.0\n 0.1648\n A\n \n \n 257.0\n 1.293\n A\n \n \n 272.0\n 0.3082\n A\n \n \n 289.0\n 0.2408\n A\n \n \n 313.0\n 0.1706\n A\n \n \n 319.0\n 0.2542\n A\n \n \n 332.0\n 0.4247\n A\n \n \n 355.0\n 0.5629\n A\n \n \n 393.0\n 2.486\n A\n \n \n 400.0\n 0.2651\n A\n \n \n 412.0\n 2.755\n A\n \n \n 421.0\n 1.143\n A\n \n \n 430.0\n 7.618\n A\n \n \n 435.0\n 1.654\n A\n \n \n 450.0\n 0.2489\n A\n \n \n 458.0\n 0.512\n A\n \n \n 472.0\n 1.718\n A\n \n \n 482.0\n 5.112\n A\n \n \n 494.0\n 2.064\n A\n \n \n 496.0\n 0.4065\n A\n \n \n 519.0\n 0.3951\n A\n \n \n 524.0\n 2.259\n A\n \n \n 542.0\n 0.9897\n A\n \n \n 545.0\n 3.189\n A\n \n \n 551.0\n 0.5823\n A\n \n \n 559.0\n 0.9108\n A\n \n \n 577.0\n 3.449\n A\n \n \n 594.0\n 4.203\n A\n \n \n 616.0\n 3.933\n A\n \n \n 623.0\n 2.107\n A\n \n \n 628.0\n 2.912\n A\n \n \n 631.0\n 1.389\n A\n \n \n 636.0\n 2.152\n A\n \n \n 660.0\n 7.235\n A\n \n \n 673.0\n 5.081\n A\n \n \n 680.0\n 3.631\n A\n \n \n 709.0\n 0.6472\n A\n \n \n 715.0\n 2.935\n A\n \n \n 724.0\n 13.2\n A\n \n \n 727.0\n 1.556\n A\n \n \n 731.0\n 2.802\n A\n \n \n 745.0\n 19.86\n A\n \n \n 749.0\n 20.94\n A\n \n \n 753.0\n 126.0\n A\n \n \n 761.0\n 21.91\n A\n \n \n 763.0\n 23.15\n A\n \n \n 765.0\n 1.77\n A\n \n \n 776.0\n 5.014\n A\n \n \n 779.0\n 2.414\n A\n \n \n 799.0\n 3.19\n A\n \n \n 807.0\n 2.961\n A\n \n \n 810.0\n 25.36\n A\n \n \n 816.0\n 19.2\n A\n \n \n 837.0\n 0.0202\n A\n \n \n 862.0\n 0.7457\n A\n \n \n 864.0\n 0.7301\n A\n \n \n 868.0\n 0.8856\n A\n \n \n 869.0\n 0.5783\n A\n \n \n 874.0\n 2.996\n A\n \n \n 888.0\n 34.98\n A\n \n \n 901.0\n 8.087\n A\n \n \n 910.0\n 0.4475\n A\n \n \n 933.0\n 0.5279\n A\n \n \n 937.0\n 1.556\n A\n \n \n 940.0\n 5.177\n A\n \n \n 944.0\n 0.6477\n A\n \n \n 948.0\n 3.076\n A\n \n \n 968.0\n 0.0673\n A\n \n \n 978.0\n 0.0993\n A\n \n \n 978.0\n 0.0877\n A\n \n \n 982.0\n 0.049\n A\n \n \n 983.0\n 1.119\n A\n \n \n 993.0\n 2.204\n A\n \n \n 996.0\n 0.0177\n A\n \n \n 1002.0\n 0.1246\n A\n \n \n 1027.0\n 5.298\n A\n \n \n 1039.0\n 0.8249\n A\n \n \n 1048.0\n 3.353\n A\n \n \n 1051.0\n 1.274\n A\n \n \n 1055.0\n 4.577\n A\n \n \n 1065.0\n 0.2226\n A\n \n \n 1096.0\n 0.1983\n A\n \n \n 1098.0\n 0.8179\n A\n \n \n 1100.0\n 0.3446\n A\n \n \n 1131.0\n 0.0281\n A\n \n \n 1145.0\n 0.4579\n A\n \n \n 1149.0\n 0.5584\n A\n \n \n 1167.0\n 0.9252\n A\n \n \n 1171.0\n 0.1212\n A\n \n \n 1174.0\n 0.8386\n A\n \n \n 1176.0\n 1.452\n A\n \n \n 1193.0\n 0.5346\n A\n \n \n 1195.0\n 2.473\n A\n \n \n 1209.0\n 1.534\n A\n \n \n 1216.0\n 4.037\n A\n \n \n 1220.0\n 2.25\n A\n \n \n 1222.0\n 0.7186\n A\n \n \n 1243.0\n 4.96\n A\n \n \n 1254.0\n 4.93\n A\n \n \n 1266.0\n 3.272\n A\n \n \n 1277.0\n 0.55\n A\n \n \n 1282.0\n 1.84\n A\n \n \n 1289.0\n 1.132\n A\n \n \n 1293.0\n 2.206\n A\n \n \n 1303.0\n 0.298\n A\n \n \n 1311.0\n 2.108\n A\n \n \n 1322.0\n 0.5055\n A\n \n \n 1322.0\n 0.7364\n A\n \n \n 1325.0\n 2.777\n A\n \n \n 1330.0\n 3.561\n A\n \n \n 1333.0\n 2.117\n A\n \n \n 1362.0\n 14.97\n A\n \n \n 1370.0\n 5.188\n A\n \n \n 1399.0\n 0.8388\n A\n \n \n 1416.0\n 1.202\n A\n \n \n 1421.0\n 7.625\n A\n \n \n 1423.0\n 17.48\n A\n \n \n 1433.0\n 17.72\n A\n \n \n 1437.0\n 10.12\n A\n \n \n 1448.0\n 19.23\n A\n \n \n 1459.0\n 2.766\n A\n \n \n 1465.0\n 15.75\n A\n \n \n 1479.0\n 10.66\n A\n \n \n 1486.0\n 19.59\n A\n \n \n 1498.0\n 1.836\n A\n \n \n 1521.0\n 2.284\n A\n \n \n 1533.0\n 1.334\n A\n \n \n 1538.0\n 0.5726\n A\n \n \n 1549.0\n 0.0842\n A\n \n \n 1555.0\n 0.0297\n A\n \n \n 1566.0\n 0.5913\n A\n \n \n 1580.0\n 1.767\n A\n \n \n 1584.0\n 1.354\n A\n \n \n 1586.0\n 0.3694\n A\n \n \n 1588.0\n 0.1173\n A\n \n \n 1595.0\n 0.3893\n A\n \n \n 1599.0\n 0.9699\n A\n \n \n 3046.0\n 1.2\n A\n \n \n 3049.0\n 4.267\n A\n \n \n 3057.0\n 0.2209\n A\n \n \n 3057.0\n 0.7785\n A\n \n \n 3059.0\n 3.329\n A\n \n \n 3061.0\n 7.836\n A\n \n \n 3068.0\n 27.31\n A\n \n \n 3070.0\n 56.5\n A\n \n \n 3071.0\n 28.35\n A\n \n \n 3075.0\n 10.77\n A\n \n \n 3075.0\n 4.725\n A\n \n \n 3077.0\n 49.33\n A\n \n \n 3080.0\n 1.37\n A\n \n \n 3086.0\n 3.272\n A\n \n \n 3090.0\n 30.52\n A\n \n \n 3090.0\n 13.99\n A\n \n \n 3093.0\n 30.75\n A\n \n \n 3097.0\n 17.14\n A\n \n \n 3099.0\n 43.69\n A\n \n \n 3108.0\n 53.51\n A\n \n \n 3113.0\n 6.746\n A\n \n \n 3129.0\n 5.015\n A\n \n \n \n \n\n"},{"idBenzenoid":97,"inchi":"1S/C33H52/c1-2-7-21-17-30-23(16-20(21)6-1)12-13-27-26(30)14-15-28-31(27)19-24-9-5-11-29-25-10-4-3-8-22(25)18-32(28)33(24)29/h20-33H,1-19H2","smiles":"C1CCC2CC3C(CCC4C3CCC3C4CC4CCCC5C6CCCCC6CC3C45)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][Ring2][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][C][Ring1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][P]","label":"3-12-20-21-27-28-29-38","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -7_6 -8_7\ne -7_6 -6_7\ne -8_7 -9_6\ne -8_7 -8_8\ne -9_6 -10_7\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 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3.475663 -2.498243 0.000000 \nC 4.827023 -2.898613 0.000000 \nC 3.092643 -1.152623 0.000000 \nC 5.210483 -4.276323 0.000000 \nC 5.861593 -1.892763 0.000000 \nC 6.537523 -4.640613 0.000000 \nC 1.375963 0.664967 0.000000 \nC 4.135193 -0.151933 0.000000 \nC -0.373507 2.458507 0.000000 \nC 2.453433 1.620127 0.000000 \nC -2.026687 4.282517 0.000000 \nC 7.229493 -2.309553 0.000000 \nC 5.478923 -0.539943 0.000000 \nC 7.559213 -3.645413 0.000000 \nC 3.761223 1.233797 0.000000 \nH -5.642577 -2.008843 0.000000 \nH -8.029517 -1.334923 0.000000 \nH -3.320417 -1.448513 0.000000 \nH -8.630417 1.087107 0.000000 \nH -6.886937 2.800387 0.000000 \nH -1.457937 -2.021623 0.000000 \nH 0.838433 -2.717323 0.000000 \nH -5.412217 4.145727 0.000000 \nH -3.577617 5.770037 0.000000 \nH 2.727213 -3.282453 0.000000 \nH 4.430803 -5.032983 0.000000 \nH 6.815673 -5.689663 0.000000 \nH 0.390433 3.225397 0.000000 \nH 2.229233 2.678647 0.000000 \nH -1.214237 5.002927 0.000000 \nH 8.004803 -1.548583 0.000000 \nH 6.248513 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4.005 19.41 68.39 0.1373 26.34 0.3125 53.61 27.45 22.75","zeroPointEnergy":0.414837,"finalEnergy":-1268.739856,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H52/c1-2-7-21-17-30-23(16-20(21)6-1)12-13-27-26(30)14-15-28-31(27)19-24-9-5-11-29-25-10-4-3-8-22(25)18-32(28)33(24)29/h20-33H,1-19H2\n \n 415.50528\n -1268.739856\n 0.414837\n C33H19\n 0\n Cs\n B3LYP\n 4\n 4\n 3\n 8\n 0\n \n \n 1\n -5.917827\n -0.957903\n 0.000000\n 6\n \n \n 2\n -4.879137\n 0.016027\n 0.000000\n 6\n \n \n 3\n -7.247307\n -0.582733\n 0.000000\n 6\n \n \n 4\n -3.516567\n -0.383123\n 0.000000\n 6\n \n \n 5\n -5.220877\n 1.407177\n 0.000000\n 6\n \n \n 6\n -2.462847\n 0.532177\n 0.000000\n 6\n \n \n 7\n -7.586857\n 0.789217\n 0.000000\n 6\n \n \n 8\n -6.593857\n 1.757317\n 0.000000\n 6\n \n \n 9\n -4.142887\n 2.386727\n 0.000000\n 6\n \n \n 10\n -0.693107\n -1.255283\n 0.000000\n 6\n \n \n 11\n 0.625043\n 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\n 937.0\n 1.918\n A\"\n \n \n 943.0\n 1.32\n A'\n \n \n 951.0\n 3.305\n A\"\n \n \n 958.0\n 3.55\n A\"\n \n \n 961.0\n 0.6607\n A\"\n \n \n 978.0\n 0.0822\n A\"\n \n \n 983.0\n 0.1431\n A'\n \n \n 985.0\n 0.0125\n A\"\n \n \n 1008.0\n 2.33\n A'\n \n \n 1029.0\n 3.824\n A'\n \n \n 1058.0\n 0.0307\n A'\n \n \n 1066.0\n 1.173\n A'\n \n \n 1074.0\n 1.282\n A'\n \n \n 1125.0\n 1.182\n A'\n \n \n 1132.0\n 0.0772\n A'\n \n \n 1151.0\n 4.231\n A'\n \n \n 1157.0\n 1.996\n A'\n \n \n 1162.0\n 2.742\n A'\n \n \n 1168.0\n 3.266\n A'\n \n \n 1169.0\n 0.3413\n A'\n \n \n 1186.0\n 2.164\n A'\n \n \n 1196.0\n 5.478\n A'\n \n \n 1207.0\n 4.355\n A'\n \n \n 1214.0\n 3.075\n A'\n \n \n 1228.0\n 0.9019\n A'\n \n \n 1230.0\n 11.36\n A'\n \n \n 1241.0\n 1.861\n A'\n \n \n 1256.0\n 4.218\n A'\n \n \n 1263.0\n 3.738\n A'\n \n \n 1277.0\n 1.015\n A'\n \n \n 1282.0\n 1.448\n A'\n \n \n 1286.0\n 2.105\n A'\n \n \n 1313.0\n 0.4103\n A'\n \n \n 1316.0\n 1.884\n A'\n \n \n 1320.0\n 0.4198\n A'\n \n \n 1336.0\n 0.5521\n A'\n \n \n 1347.0\n 1.031\n A'\n \n \n 1349.0\n 7.665\n A'\n \n \n 1372.0\n 7.247\n A'\n \n \n 1378.0\n 3.046\n A'\n \n \n 1381.0\n 0.5102\n A'\n \n \n 1399.0\n 1.023\n A'\n \n \n 1415.0\n 4.914\n A'\n \n \n 1417.0\n 0.0154\n A'\n \n \n 1428.0\n 2.277\n A'\n \n \n 1434.0\n 3.063\n A'\n \n \n 1457.0\n 0.3006\n A'\n \n \n 1465.0\n 9.166\n A'\n \n \n 1472.0\n 17.47\n A'\n \n \n 1483.0\n 2.026\n A'\n \n \n 1511.0\n 0.0492\n A'\n \n \n 1522.0\n 3.073\n A'\n \n \n 1524.0\n 5.908\n A'\n \n \n 1534.0\n 0.8737\n A'\n \n \n 1539.0\n 4.463\n A'\n \n \n 1541.0\n 6.228\n A'\n \n \n 1549.0\n 2.73\n A'\n \n \n 1570.0\n 0.7613\n A'\n \n \n 1585.0\n 2.171\n A'\n \n \n 1593.0\n 4.312\n A'\n \n \n 1607.0\n 2.481\n A'\n \n \n 3046.0\n 6.105\n A'\n \n \n 3049.0\n 6.175\n A'\n \n \n 3049.0\n 2.379\n A'\n \n \n 3052.0\n 1.023\n A'\n \n \n 3053.0\n 3.584\n A'\n \n \n 3054.0\n 18.01\n A'\n \n \n 3061.0\n 6.257\n A'\n \n \n 3068.0\n 28.69\n A'\n \n \n 3070.0\n 14.23\n A'\n \n \n 3071.0\n 44.56\n A'\n \n \n 3076.0\n 4.005\n A'\n \n \n 3077.0\n 19.41\n A'\n \n \n 3083.0\n 68.39\n A'\n \n \n 3085.0\n 0.1373\n A'\n \n \n 3087.0\n 26.34\n A'\n \n \n 3090.0\n 0.3125\n A'\n \n \n 3100.0\n 53.61\n A'\n \n \n 3104.0\n 27.45\n A'\n \n \n 3107.0\n 22.75\n A'\n \n \n \n \n\n"},{"idBenzenoid":98,"inchi":"1S/C38H22/c1-4-10-29-23(7-1)13-14-26-19-27-21-35-32-17-15-24-8-2-5-11-30(24)37(32)38-31-12-6-3-9-25(31)16-18-33(38)36(35)22-28(27)20-34(26)29/h1-22H","smiles":"c1ccc2c(c1)ccc1cc3cc4c(cc3cc12)c1ccc2ccccc2c1c1c2ccccc2ccc41","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch2]","label":"1-9-11-19-20-30-40-50-59","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 1_9 1_10\ne 3_9 3_10\ne 1_10 2_11\ne 3_10 2_11\ne 3_10 4_11\ne 2_11 2_12\ne 5_10 4_11\ne 5_10 6_11\ne 4_11 4_12\ne 6_11 6_12\ne 2_12 3_13\ne 4_12 3_13\ne 4_12 5_13\ne 6_12 5_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 2_8 3_9 3_10 2_11 1_10 1_9 \nh 3_10 4_11 4_12 3_13 2_12 2_11 \nh 5_10 6_11 6_12 5_13 4_12 4_11 \n","geometry":"C -5.956442 2.076048 -1.450456 \nC -4.959575 1.189381 -1.087318 \nC -5.828338 3.458442 -1.175530 \nC -3.772267 1.630234 -0.431639 \nC -5.090762 -0.692207 1.196793 \nC -6.229238 -1.347840 1.627891 \nC -4.068650 -1.372142 0.470922 \nC -6.416971 -2.723777 1.354876 \nC -4.668350 3.930039 -0.594458 \nC -3.610689 3.044861 -0.249167 \nC -2.357257 3.542696 0.208812 \nC -2.689518 0.735048 -0.055546 \nC -1.285132 2.701548 0.346420 \nC -4.224788 -2.787365 0.288328 \nC -2.845261 -0.726484 0.021824 \nC -5.423386 -3.428410 0.705313 \nC -3.137853 -3.538489 -0.243706 \nC -1.409669 1.288770 0.165194 \nC -1.729796 -1.539491 -0.274615 \nC -0.220581 0.429664 0.104684 \nC -1.921460 -2.944963 -0.453686 \nC -0.382982 -0.954962 -0.293774 \nC 1.065277 0.926703 0.294026 \nC 0.752594 -1.713908 -0.558568 \nC 2.225434 0.149980 0.061753 \nC 2.063322 -1.203010 -0.402415 \nC 3.529710 0.664639 0.248431 \nC 3.220215 -1.969083 -0.660222 \nC 4.672570 -0.092069 -0.003157 \nC 4.502389 -1.453378 -0.475244 \nC 6.033549 0.426045 0.186167 \nC 5.668729 -2.258684 -0.746988 \nC 6.297715 1.737551 0.644203 \nC 7.597943 2.198994 0.813189 \nC 7.147713 -0.421057 -0.100587 \nC 8.691530 1.360345 0.528692 \nC 6.924036 -1.768920 -0.569627 \nC 8.462361 0.068067 0.078063 \nH -6.841001 1.708326 -1.960634 \nH -5.074219 0.141087 -1.326093 \nH -4.963528 0.354732 1.435178 \nH -6.625203 4.142786 -1.448254 \nH -6.980927 -0.803093 2.190163 \nH -7.322901 -3.223892 1.681792 \nH -4.530166 4.993500 -0.420584 \nH -2.244692 4.610051 0.374625 \nH -0.320461 3.125464 0.593648 \nH -5.526821 -4.495632 0.530399 \nH -3.266569 -4.604102 -0.408971 \nH -1.086918 -3.563425 -0.757755 \nH 1.215556 1.951521 0.612195 \nH 0.662044 -2.745187 -0.878237 \nH 3.615729 1.687606 0.598234 \nH 3.108045 -2.991866 -1.011218 \nH 5.515447 -3.274394 -1.099878 \nH 5.476402 2.406831 0.872277 \nH 7.768265 3.210987 1.166466 \nH 9.705762 1.722688 0.661347 \nH 7.792618 -2.386678 -0.778565 \nH 9.297419 -0.590123 -0.145016 \n","weight":478.5828,"diameter":6,"frequencies":"18.0 24.0 49.0 62.0 68.0 76.0 89.0 96.0 116.0 151.0 168.0 172.0 183.0 195.0 209.0 230.0 250.0 280.0 287.0 307.0 320.0 355.0 370.0 395.0 401.0 407.0 418.0 436.0 440.0 453.0 456.0 467.0 479.0 510.0 515.0 526.0 527.0 531.0 539.0 542.0 551.0 564.0 580.0 595.0 608.0 635.0 641.0 655.0 660.0 666.0 682.0 693.0 708.0 714.0 724.0 734.0 745.0 751.0 757.0 766.0 772.0 776.0 785.0 790.0 805.0 807.0 808.0 821.0 840.0 846.0 849.0 863.0 864.0 869.0 869.0 872.0 884.0 899.0 909.0 933.0 937.0 943.0 944.0 957.0 959.0 970.0 981.0 982.0 985.0 986.0 1015.0 1019.0 1036.0 1038.0 1043.0 1075.0 1095.0 1123.0 1142.0 1149.0 1158.0 1162.0 1164.0 1167.0 1176.0 1191.0 1198.0 1199.0 1203.0 1217.0 1223.0 1230.0 1237.0 1254.0 1261.0 1265.0 1277.0 1286.0 1303.0 1319.0 1322.0 1326.0 1335.0 1341.0 1346.0 1356.0 1364.0 1381.0 1395.0 1405.0 1411.0 1418.0 1422.0 1431.0 1442.0 1452.0 1459.0 1480.0 1495.0 1495.0 1520.0 1525.0 1535.0 1536.0 1568.0 1576.0 1581.0 1584.0 1593.0 1594.0 1600.0 1604.0 3045.0 3048.0 3049.0 3049.0 3050.0 3056.0 3056.0 3060.0 3063.0 3063.0 3068.0 3070.0 3076.0 3078.0 3079.0 3080.0 3080.0 3091.0 3101.0 3102.0 3113.0 3114.0","intensities":"0.0558 0.0083 0.1658 0.0307 0.2897 0.1012 0.1061 0.118 0.1018 0.4182 0.8348 0.2242 0.8751 0.0759 0.9732 0.8058 0.856 2.222 0.1927 0.2433 0.1721 0.1768 0.1454 2.416 1.725 2.855 3.127 0.734 7.085 5.571 1.781 0.3959 1.031 0.8016 3.538 8.669 3.817 1.091 0.0795 2.46 3.344 0.2526 0.2792 7.624 0.3221 4.758 6.072 2.429 2.268 3.183 4.396 2.646 4.335 5.099 1.233 2.105 31.51 32.51 4.898 3.125 2.491 2.128 3.906 0.4019 41.26 3.821 81.3 18.85 0.5358 1.35 4.472 3.439 8.532 0.5215 2.97 0.6057 0.0825 69.01 10.88 0.4497 7.296 0.099 3.904 0.5215 3.026 0.0749 1.489 0.0017 0.0462 0.2983 3.522 0.6364 6.055 3.033 1.061 0.9878 1.855 2.322 0.7572 0.3541 2.819 3.51 0.5934 0.6804 4.802 0.1312 0.4181 0.6236 0.6905 0.2907 0.9737 8.622 8.034 2.005 2.147 0.1864 2.1 3.866 3.506 4.076 3.656 9.061 2.902 1.641 0.5595 1.89 2.28 0.2059 2.829 4.921 5.244 4.379 0.174 5.915 1.264 15.93 11.52 20.21 1.511 12.97 1.001 1.796 1.474 0.8274 0.5524 5.65 5.052 2.323 1.786 0.3821 1.034 1.685 5.463 9.238 2.669 0.1451 3.908 19.1 3.83 8.141 39.39 1.552 9.977 57.62 3.362 0.8675 55.71 37.51 63.44 31.22 44.32 3.312 8.754 8.949","zeroPointEnergy":0.480718,"finalEnergy":-1461.045145,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-4-10-29-23(7-1)13-14-26-19-27-21-35-32-17-15-24-8-2-5-11-30(24)37(32)38-31-12-6-3-9-25(31)16-18-33(38)36(35)22-28(27)20-34(26)29/h1-22H\n \n 478.5828\n -1461.045145\n 0.480718\n C38H22\n 0\n C1\n B3LYP\n 4\n 6\n 0\n 12\n 0\n \n \n 1\n -5.956442\n 2.076048\n -1.450456\n 6\n \n \n 2\n -4.959575\n 1.189381\n -1.087318\n 6\n \n \n 3\n -5.828338\n 3.458442\n -1.175530\n 6\n \n \n 4\n -3.772267\n 1.630234\n -0.431639\n 6\n \n \n 5\n -5.090762\n -0.692207\n 1.196793\n 6\n \n \n 6\n -6.229238\n -1.347840\n 1.627891\n 6\n \n \n 7\n -4.068650\n -1.372142\n 0.470922\n 6\n \n \n 8\n -6.416971\n -2.723777\n 1.354876\n 6\n \n \n 9\n -4.668350\n 3.930039\n -0.594458\n 6\n \n \n 10\n -3.610689\n 3.044861\n -0.249167\n 6\n \n \n 11\n -2.357257\n 3.542696\n 0.208812\n 6\n \n \n 12\n -2.689518\n 0.735048\n -0.055546\n 6\n \n \n 13\n -1.285132\n 2.701548\n 0.346420\n 6\n \n \n 14\n -4.224788\n -2.787365\n 0.288328\n 6\n \n \n 15\n -2.845261\n -0.726484\n 0.021824\n 6\n \n \n 16\n -5.423386\n -3.428410\n 0.705313\n 6\n \n \n 17\n -3.137853\n -3.538489\n -0.243706\n 6\n \n \n 18\n -1.409669\n 1.288770\n 0.165194\n 6\n \n \n 19\n -1.729796\n -1.539491\n -0.274615\n 6\n \n \n 20\n -0.220581\n 0.429664\n 0.104684\n 6\n \n \n 21\n -1.921460\n -2.944963\n -0.453686\n 6\n \n \n 22\n -0.382982\n -0.954962\n -0.293774\n 6\n \n \n 23\n 1.065277\n 0.926703\n 0.294026\n 6\n \n \n 24\n 0.752594\n -1.713908\n -0.558568\n 6\n \n \n 25\n 2.225434\n 0.149980\n 0.061753\n 6\n \n \n 26\n 2.063322\n -1.203010\n -0.402415\n 6\n \n \n 27\n 3.529710\n 0.664639\n 0.248431\n 6\n \n \n 28\n 3.220215\n -1.969083\n -0.660222\n 6\n \n \n 29\n 4.672570\n -0.092069\n -0.003157\n 6\n \n \n 30\n 4.502389\n -1.453378\n -0.475244\n 6\n \n \n 31\n 6.033549\n 0.426045\n 0.186167\n 6\n \n \n 32\n 5.668729\n -2.258684\n -0.746988\n 6\n \n \n 33\n 6.297715\n 1.737551\n 0.644203\n 6\n \n \n 34\n 7.597943\n 2.198994\n 0.813189\n 6\n \n \n 35\n 7.147713\n -0.421057\n -0.100587\n 6\n \n \n 36\n 8.691530\n 1.360345\n 0.528692\n 6\n \n \n 37\n 6.924036\n -1.768920\n -0.569627\n 6\n \n \n 38\n 8.462361\n 0.068067\n 0.078063\n 6\n \n \n 39\n -6.841001\n 1.708326\n -1.960634\n 1\n \n \n 40\n -5.074219\n 0.141087\n -1.326093\n 1\n \n \n 41\n -4.963528\n 0.354732\n 1.435178\n 1\n \n \n 42\n -6.625203\n 4.142786\n -1.448254\n 1\n \n \n 43\n -6.980927\n -0.803093\n 2.190163\n 1\n \n \n 44\n -7.322901\n -3.223892\n 1.681792\n 1\n \n \n 45\n -4.530166\n 4.993500\n -0.420584\n 1\n \n \n 46\n -2.244692\n 4.610051\n 0.374625\n 1\n \n \n 47\n -0.320461\n 3.125464\n 0.593648\n 1\n \n \n 48\n -5.526821\n -4.495632\n 0.530399\n 1\n \n \n 49\n -3.266569\n -4.604102\n -0.408971\n 1\n \n \n 50\n -1.086918\n -3.563425\n -0.757755\n 1\n \n \n 51\n 1.215556\n 1.951521\n 0.612195\n 1\n \n \n 52\n 0.662044\n -2.745187\n -0.878237\n 1\n \n \n 53\n 3.615729\n 1.687606\n 0.598234\n 1\n \n \n 54\n 3.108045\n -2.991866\n -1.011218\n 1\n \n \n 55\n 5.515447\n -3.274394\n -1.099878\n 1\n \n \n 56\n 5.476402\n 2.406831\n 0.872277\n 1\n \n \n 57\n 7.768265\n 3.210987\n 1.166466\n 1\n \n \n 58\n 9.705762\n 1.722688\n 0.661347\n 1\n \n \n 59\n 7.792618\n -2.386678\n -0.778565\n 1\n \n \n 60\n 9.297419\n -0.590123\n -0.145016\n 1\n \n \n \n \n 18.0\n 0.0558\n A\n \n \n 24.0\n 0.0083\n A\n \n \n 49.0\n 0.1658\n A\n \n \n 62.0\n 0.0307\n A\n \n \n 68.0\n 0.2897\n A\n \n \n 76.0\n 0.1012\n A\n \n \n 89.0\n 0.1061\n A\n \n \n 96.0\n 0.118\n A\n \n \n 116.0\n 0.1018\n A\n \n \n 151.0\n 0.4182\n A\n \n \n 168.0\n 0.8348\n A\n \n \n 172.0\n 0.2242\n A\n \n \n 183.0\n 0.8751\n A\n \n \n 195.0\n 0.0759\n A\n \n \n 209.0\n 0.9732\n A\n \n \n 230.0\n 0.8058\n A\n \n \n 250.0\n 0.856\n A\n \n \n 280.0\n 2.222\n A\n \n \n 287.0\n 0.1927\n A\n \n \n 307.0\n 0.2433\n A\n \n \n 320.0\n 0.1721\n A\n \n \n 355.0\n 0.1768\n A\n \n \n 370.0\n 0.1454\n A\n \n \n 395.0\n 2.416\n A\n \n \n 401.0\n 1.725\n A\n \n \n 407.0\n 2.855\n A\n \n \n 418.0\n 3.127\n A\n \n \n 436.0\n 0.734\n A\n \n \n 440.0\n 7.085\n A\n \n \n 453.0\n 5.571\n A\n \n \n 456.0\n 1.781\n A\n \n \n 467.0\n 0.3959\n A\n \n \n 479.0\n 1.031\n A\n \n \n 510.0\n 0.8016\n A\n \n \n 515.0\n 3.538\n A\n \n \n 526.0\n 8.669\n A\n \n \n 527.0\n 3.817\n A\n \n \n 531.0\n 1.091\n A\n \n \n 539.0\n 0.0795\n A\n \n \n 542.0\n 2.46\n A\n \n \n 551.0\n 3.344\n A\n \n \n 564.0\n 0.2526\n A\n \n \n 580.0\n 0.2792\n A\n \n \n 595.0\n 7.624\n A\n \n \n 608.0\n 0.3221\n A\n \n \n 635.0\n 4.758\n A\n \n \n 641.0\n 6.072\n A\n \n \n 655.0\n 2.429\n A\n \n \n 660.0\n 2.268\n A\n \n \n 666.0\n 3.183\n A\n \n \n 682.0\n 4.396\n A\n \n \n 693.0\n 2.646\n A\n \n \n 708.0\n 4.335\n A\n \n \n 714.0\n 5.099\n A\n \n \n 724.0\n 1.233\n A\n \n \n 734.0\n 2.105\n A\n \n \n 745.0\n 31.51\n A\n 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A\n \n \n 1075.0\n 0.9878\n A\n \n \n 1095.0\n 1.855\n A\n \n \n 1123.0\n 2.322\n A\n \n \n 1142.0\n 0.7572\n A\n \n \n 1149.0\n 0.3541\n A\n \n \n 1158.0\n 2.819\n A\n \n \n 1162.0\n 3.51\n A\n \n \n 1164.0\n 0.5934\n A\n \n \n 1167.0\n 0.6804\n A\n \n \n 1176.0\n 4.802\n A\n \n \n 1191.0\n 0.1312\n A\n \n \n 1198.0\n 0.4181\n A\n \n \n 1199.0\n 0.6236\n A\n \n \n 1203.0\n 0.6905\n A\n \n \n 1217.0\n 0.2907\n A\n \n \n 1223.0\n 0.9737\n A\n \n \n 1230.0\n 8.622\n A\n \n \n 1237.0\n 8.034\n A\n \n \n 1254.0\n 2.005\n A\n \n \n 1261.0\n 2.147\n A\n \n \n 1265.0\n 0.1864\n A\n \n \n 1277.0\n 2.1\n A\n \n \n 1286.0\n 3.866\n A\n \n \n 1303.0\n 3.506\n A\n \n \n 1319.0\n 4.076\n A\n \n \n 1322.0\n 3.656\n A\n \n \n 1326.0\n 9.061\n A\n \n \n 1335.0\n 2.902\n A\n \n \n 1341.0\n 1.641\n A\n \n \n 1346.0\n 0.5595\n A\n \n \n 1356.0\n 1.89\n A\n \n \n 1364.0\n 2.28\n A\n \n \n 1381.0\n 0.2059\n A\n \n \n 1395.0\n 2.829\n A\n \n \n 1405.0\n 4.921\n A\n \n \n 1411.0\n 5.244\n A\n \n \n 1418.0\n 4.379\n A\n \n \n 1422.0\n 0.174\n A\n \n \n 1431.0\n 5.915\n A\n \n \n 1442.0\n 1.264\n A\n \n \n 1452.0\n 15.93\n A\n \n \n 1459.0\n 11.52\n A\n \n \n 1480.0\n 20.21\n A\n \n \n 1495.0\n 1.511\n A\n \n \n 1495.0\n 12.97\n A\n \n \n 1520.0\n 1.001\n A\n \n \n 1525.0\n 1.796\n A\n \n \n 1535.0\n 1.474\n A\n \n \n 1536.0\n 0.8274\n A\n \n \n 1568.0\n 0.5524\n A\n \n \n 1576.0\n 5.65\n A\n \n \n 1581.0\n 5.052\n A\n \n \n 1584.0\n 2.323\n A\n \n \n 1593.0\n 1.786\n A\n \n \n 1594.0\n 0.3821\n A\n \n \n 1600.0\n 1.034\n A\n \n \n 1604.0\n 1.685\n A\n \n \n 3045.0\n 5.463\n A\n \n \n 3048.0\n 9.238\n A\n \n \n 3049.0\n 2.669\n A\n \n \n 3049.0\n 0.1451\n A\n \n \n 3050.0\n 3.908\n A\n \n \n 3056.0\n 19.1\n A\n \n \n 3056.0\n 3.83\n A\n \n \n 3060.0\n 8.141\n A\n \n \n 3063.0\n 39.39\n A\n \n \n 3063.0\n 1.552\n A\n \n \n 3068.0\n 9.977\n A\n \n \n 3070.0\n 57.62\n A\n \n \n 3076.0\n 3.362\n A\n \n \n 3078.0\n 0.8675\n A\n \n \n 3079.0\n 55.71\n A\n \n \n 3080.0\n 37.51\n A\n \n \n 3080.0\n 63.44\n A\n \n \n 3091.0\n 31.22\n A\n \n \n 3101.0\n 44.32\n A\n \n \n 3102.0\n 3.312\n A\n \n \n 3113.0\n 8.754\n A\n \n \n 3114.0\n 8.949\n A\n \n \n \n \n\n"},{"idBenzenoid":99,"inchi":"1S/C37H58/c1-2-8-24-20-33-25(18-23(24)7-1)14-15-31-30(33)16-17-32-34(31)21-27-10-5-9-26-19-28-13-12-22-6-3-4-11-29(22)36(28)37(32)35(26)27/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CCC4C3CCC3C4CC4CCCC5CC6CCC7CCCCC7C6C3C54)CC2C1","selfies":"[C][C][C][C][C][C][C][Branch2][Ring2][N][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C][Ring1][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][P][C][Ring2][Ring2][Branch1]","label":"2-3-4-9-10-11-19-29-30","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -5_6 -6_7\ne -1_6 -2_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 2_7 2_8\ne -4_8 -5_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -6_8 -7_9\ne 0_8 1_9\ne 2_8 1_9\ne -5_10 -6_11\ne -6_11 -7_10\ne -7_10 -7_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C -3.158718 -4.221549 0.156680 \nC -2.488945 -2.965080 0.140594 \nC -4.517546 -4.317114 -0.143616 \nC -1.106102 -2.870517 0.376669 \nC -3.243133 -1.768524 -0.132875 \nC -0.404451 -1.662468 0.193571 \nC -5.251899 -3.175559 -0.462767 \nC -4.642089 -1.889313 -0.455020 \nC -5.346553 -0.724829 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1.913 1.811 13.98 2.008 0.504 2.695 2.832 2.796 3.865 3.587 1.134 22.66 5.443 2.238 5.877 39.71 21.31 13.63 3.458 6.723 2.848 8.277 6.144 1.841 23.99 3.127 21.28 6.225 0.3672 0.461 20.74 29.77 9.311 19.4 59.83 3.048 1.125 5.55 0.7528 2.833 4.766 2.505 0.3606 0.5379 0.762 0.2157 0.5201 0.0142 1.455 2.307 2.754 0.7111 0.5092 1.862 0.7644 1.816 2.248 0.5557 3.18 1.845 0.117 0.3937 10.65 3.412 2.66 5.77 3.615 2.777 1.556 4.953 7.87 0.2064 0.9414 3.441 0.5655 1.353 1.093 1.111 0.2086 0.6503 0.5969 8.392 0.9315 0.6361 0.1367 1.179 2.219 2.754 0.0728 1.234 5.98 2.976 3.218 11.44 2.716 5.284 0.8863 2.056 0.1296 1.885 3.32 6.72 5.385 0.4117 1.956 3.027 3.975 2.371 6.63 0.5918 6.039 7.497 4.809 0.589 6.948 15.61 17.38 9.731 31.69 57.48 6.676 69.07 39.37 2.465 63.12 6.669 27.96 10.3 4.373","zeroPointEnergy":0.462054,"finalEnergy":-1422.328791,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 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0.529 0.4424 3.383 6.764 1.814 2.622 4.653 1.413 0.2006 1.316 2.109 3.235 3.585 4.521 6.356 3.661 1.56 2.961 4.368 12.8 7.762 2.238 1.105 2.706 0.907 1.523 4.053 12.5 5.046 2.355 11.96 3.338 4.644 0.1338 0.3407 0.2826 0.8713 11.15 7.063 9.338 20.33 11.22 33.06 46.17 42.0 5.621 72.76 22.24 19.75 4.653 0.9915 54.54 9.923","zeroPointEnergy":0.427794,"finalEnergy":-1344.958423,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-2-9-25-22(5-1)17-23-8-4-10-28-26-15-16-27-29-14-13-21-7-3-6-20-11-12-24(35(29)33(20)21)18-30(27)31(26)19-32(25)34(23)28/h20-35H,1-19H2\n \n 439.52676\n -1344.958423\n 0.427794\n C35H19\n 0\n Cs\n B3LYP\n 3\n 6\n 6\n 4\n 0\n \n \n 1\n 2.143104\n -2.004957\n 0.000000\n 6\n \n \n 2\n 2.864684\n -0.840087\n 0.000000\n 6\n \n \n 3\n 0.714094\n -2.010857\n 0.000000\n 6\n \n \n 4\n 2.235344\n 0.439993\n 0.000000\n 6\n \n \n 5\n 0.579704\n -4.533737\n 0.000000\n 6\n 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3.070344\n 4.158353\n 0.000000\n 6\n \n \n 27\n 0.880054\n 2.970153\n 0.000000\n 6\n \n \n 28\n 4.488264\n 4.101213\n 0.000000\n 6\n \n \n 29\n 2.388354\n 5.390813\n 0.000000\n 6\n \n \n 30\n 0.192934\n 4.263063\n 0.000000\n 6\n \n \n 31\n 0.975794\n 5.468593\n 0.000000\n 6\n \n \n 32\n -1.216316\n 4.390813\n 0.000000\n 6\n \n \n 33\n 0.315264\n 6.731173\n 0.000000\n 6\n \n \n 34\n -1.835776\n 5.633643\n 0.000000\n 6\n \n \n 35\n -1.063566\n 6.816463\n 0.000000\n 6\n \n \n 36\n 2.683414\n -2.942847\n 0.000000\n 1\n \n \n 37\n 3.944964\n -0.907897\n 0.000000\n 1\n \n \n 38\n 1.659534\n -4.610247\n 0.000000\n 1\n \n \n 39\n 0.343714\n -6.651677\n 0.000000\n 1\n \n \n 40\n -1.871586\n -7.802707\n 0.000000\n 1\n \n \n 41\n -4.349506\n -7.677927\n 0.000000\n 1\n \n \n 42\n -5.493226\n -5.476247\n 0.000000\n 1\n \n \n 43\n -5.393586\n -2.993887\n 0.000000\n 1\n \n \n 44\n 4.967514\n 0.748283\n 0.000000\n 1\n \n \n 45\n 6.228694\n 2.840933\n 0.000000\n 1\n \n \n 46\n -1.919626\n 0.193753\n 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A\"\n \n \n 789.0\n 6.51\n A\"\n \n \n 807.0\n 15.91\n A\"\n \n \n 812.0\n 12.21\n A'\n \n \n 814.0\n 10.05\n A\"\n \n \n 822.0\n 1.66\n A\"\n \n \n 833.0\n 71.89\n A\"\n \n \n 837.0\n 0.7309\n A'\n \n \n 841.0\n 5.529\n A\"\n \n \n 860.0\n 5.058\n A\"\n \n \n 862.0\n 0.6727\n A'\n \n \n 874.0\n 71.33\n A\"\n \n \n 875.0\n 1.454\n A\"\n \n \n 879.0\n 4.561\n A'\n \n \n 899.0\n 3.737\n A\"\n \n \n 919.0\n 0.2597\n A'\n \n \n 927.0\n 0.7519\n A'\n \n \n 934.0\n 3.28\n A\"\n \n \n 935.0\n 0.5846\n A\"\n \n \n 957.0\n 0.3092\n A\"\n \n \n 961.0\n 0.2372\n A\"\n \n \n 965.0\n 1.025\n A\"\n \n \n 975.0\n 0.0804\n A\"\n \n \n 977.0\n 0.9586\n A\"\n \n \n 980.0\n 1.224\n A'\n \n \n 1000.0\n 3.334\n A'\n \n \n 1031.0\n 3.123\n A'\n \n \n 1065.0\n 0.3191\n A'\n \n \n 1071.0\n 3.488\n A'\n \n \n 1088.0\n 0.9839\n A'\n \n \n 1097.0\n 0.4027\n A'\n \n \n 1110.0\n 2.064\n A'\n \n \n 1132.0\n 1.873\n A'\n \n \n 1144.0\n 0.1565\n A'\n \n \n 1154.0\n 6.485\n A'\n \n \n 1163.0\n 0.3729\n A'\n \n \n 1164.0\n 0.4684\n A'\n \n \n 1177.0\n 4.435\n A'\n \n \n 1180.0\n 3.473\n A'\n \n \n 1201.0\n 5.046\n A'\n \n \n 1203.0\n 0.5949\n A'\n \n \n 1216.0\n 3.209\n A'\n \n \n 1225.0\n 1.998\n A'\n \n \n 1234.0\n 0.5826\n A'\n \n \n 1240.0\n 3.384\n A'\n \n \n 1246.0\n 2.422\n A'\n \n \n 1248.0\n 6.133\n A'\n \n \n 1257.0\n 0.529\n A'\n \n \n 1280.0\n 0.4424\n A'\n \n \n 1298.0\n 3.383\n A'\n \n \n 1307.0\n 6.764\n A'\n \n \n 1318.0\n 1.814\n A'\n \n \n 1325.0\n 2.622\n A'\n \n \n 1336.0\n 4.653\n A'\n \n \n 1347.0\n 1.413\n A'\n \n \n 1354.0\n 0.2006\n A'\n \n \n 1367.0\n 1.316\n A'\n \n \n 1371.0\n 2.109\n A'\n \n \n 1377.0\n 3.235\n A'\n \n \n 1398.0\n 3.585\n A'\n \n \n 1408.0\n 4.521\n A'\n \n \n 1412.0\n 6.356\n A'\n \n \n 1418.0\n 3.661\n A'\n \n \n 1427.0\n 1.56\n A'\n \n \n 1439.0\n 2.961\n A'\n \n \n 1442.0\n 4.368\n A'\n \n \n 1466.0\n 12.8\n A'\n \n \n 1470.0\n 7.762\n A'\n \n \n 1475.0\n 2.238\n A'\n \n \n 1499.0\n 1.105\n A'\n \n \n 1512.0\n 2.706\n A'\n \n \n 1519.0\n 0.907\n A'\n \n \n 1524.0\n 1.523\n A'\n \n \n 1533.0\n 4.053\n A'\n \n \n 1536.0\n 12.5\n A'\n \n \n 1559.0\n 5.046\n A'\n \n \n 1565.0\n 2.355\n A'\n \n \n 1576.0\n 11.96\n A'\n \n \n 1579.0\n 3.338\n A'\n \n \n 1581.0\n 4.644\n A'\n \n \n 1606.0\n 0.1338\n A'\n \n \n 3048.0\n 0.3407\n A'\n \n \n 3049.0\n 0.2826\n A'\n \n \n 3050.0\n 0.8713\n A'\n \n \n 3052.0\n 11.15\n A'\n \n \n 3054.0\n 7.063\n A'\n \n \n 3055.0\n 9.338\n A'\n \n \n 3059.0\n 20.33\n A'\n \n \n 3062.0\n 11.22\n A'\n \n \n 3069.0\n 33.06\n A'\n \n \n 3071.0\n 46.17\n A'\n \n \n 3076.0\n 42.0\n A'\n \n \n 3079.0\n 5.621\n A'\n \n \n 3079.0\n 72.76\n A'\n \n \n 3082.0\n 22.24\n A'\n \n \n 3090.0\n 19.75\n A'\n \n \n 3091.0\n 4.653\n A'\n \n \n 3103.0\n 0.9915\n A'\n \n \n 3111.0\n 54.54\n A'\n \n \n 3129.0\n 9.923\n A'\n \n \n \n \n\n"},{"idBenzenoid":101,"inchi":"1S/C36H20/c1-3-7-25-21(5-1)9-12-28-27(25)15-17-30-29(28)16-18-31-33-14-10-23-19-22-6-2-4-8-26(22)32-13-11-24(20-34(30)31)36(33)35(23)32/h1-20H","smiles":"c1ccc2c(c1)ccc1c2ccc2c1ccc1c2cc2ccc3c4ccccc4cc4ccc1c2c43","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][Ring2][Ring1][C][C][Ring1][S][=C][Ring1][=Branch1][Ring1][=C]","label":"4-12-13-19-20-21-27-28-29","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.4,"graphFile":"p DIMACS 36 44 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -7_6 -8_7\ne -7_6 -6_7\ne -8_7 -8_8\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -8_8 -9_9\ne -8_8 -7_9\ne -9_9 -10_8\ne -9_9 -9_10\ne -10_8 -11_9\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -7_10\ne -4_8 -5_9\ne -9_10 -10_11\ne -9_10 -8_11\ne -10_11 -11_10\ne -11_10 -11_9\ne -7_10 -8_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -10_8 -9_9 -9_10 -10_11 -11_10 -11_9 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \n","geometry":"C -3.309572 -3.139476 0.000000 \nC -2.998562 -1.809736 0.000000 \nC -2.290562 -4.154026 0.000000 \nC -1.636712 -1.358826 0.000000 \nC -3.939792 -6.061846 0.000000 \nC -2.605382 -5.561286 0.000000 \nC -4.202122 -7.417596 0.000000 \nC -1.530362 -6.520266 0.000000 \nC -0.930002 -3.735956 0.000000 \nC -3.139512 -8.357786 0.000000 \nC -1.835642 -7.914576 0.000000 \nC -0.190922 -6.070466 0.000000 \nC -1.315912 0.000824 0.000000 \nC -0.590292 -2.339956 0.000000 \nC 0.013488 0.460804 -0.000000 \nC 0.126468 -4.716816 0.000000 \nC 0.768438 -1.911316 0.000000 \nC 1.487808 -4.254646 0.000000 \nC -0.680642 2.883564 -0.000000 \nC -0.381392 4.223864 -0.000000 \nC 0.335628 1.886844 -0.000000 \nC 0.961908 4.693894 -0.000000 \nC 1.073768 -0.508976 0.000000 \nC 1.690828 2.315734 -0.000000 \nC 1.793248 -2.925976 0.000000 \nC 2.420768 -0.024606 -0.000000 \nC 1.276858 6.116084 -0.000000 \nC 2.009848 3.728964 -0.000000 \nC 0.282948 7.130424 -0.000000 \nC 2.647138 6.526234 -0.000000 \nC 0.622528 8.473884 -0.000000 \nC 2.713778 1.310524 -0.000000 \nC 3.368648 4.194844 -0.000000 \nC 2.970418 7.907434 -0.000000 \nC 3.671678 5.527074 -0.000000 \nC 1.977798 8.870584 -0.000000 \nH -4.352302 -3.431156 0.000000 \nH -3.788032 -1.063696 0.000000 \nH -4.774682 -5.371686 0.000000 \nH -5.229142 -7.768526 0.000000 \nH -3.358922 -9.420556 0.000000 \nH -1.011642 -8.622476 0.000000 \nH 0.609268 -6.805996 0.000000 \nH -2.138952 0.704904 -0.000000 \nH 2.280378 -4.997346 0.000000 \nH -1.723382 2.593404 -0.000000 \nH -1.199602 4.933034 -0.000000 \nH 2.835368 -2.633716 0.000000 \nH 3.242958 -0.728606 0.000000 \nH -0.766572 6.862414 -0.000000 \nH -0.159462 9.226574 -0.000000 \nH 3.755298 1.603824 -0.000000 \nH 4.181428 3.480554 -0.000000 \nH 4.017788 8.196014 -0.000000 \nH 4.708558 5.850794 -0.000000 \nH 2.235058 9.924804 -0.000000 \n","weight":452.54544,"diameter":7,"frequencies":"18.0 26.0 44.0 60.0 71.0 89.0 99.0 119.0 161.0 167.0 173.0 189.0 201.0 244.0 244.0 250.0 284.0 307.0 320.0 354.0 360.0 382.0 404.0 411.0 427.0 450.0 457.0 469.0 486.0 503.0 505.0 515.0 516.0 521.0 522.0 530.0 539.0 543.0 548.0 565.0 591.0 592.0 608.0 614.0 640.0 655.0 672.0 673.0 689.0 707.0 731.0 732.0 740.0 748.0 753.0 753.0 778.0 784.0 790.0 799.0 808.0 809.0 812.0 824.0 827.0 850.0 853.0 857.0 865.0 866.0 871.0 886.0 890.0 928.0 932.0 935.0 940.0 946.0 957.0 961.0 965.0 982.0 983.0 985.0 1000.0 1025.0 1031.0 1059.0 1067.0 1106.0 1121.0 1134.0 1148.0 1154.0 1162.0 1167.0 1176.0 1180.0 1196.0 1197.0 1220.0 1228.0 1234.0 1237.0 1242.0 1257.0 1267.0 1272.0 1287.0 1301.0 1311.0 1329.0 1332.0 1342.0 1349.0 1355.0 1358.0 1368.0 1379.0 1401.0 1408.0 1416.0 1420.0 1430.0 1439.0 1446.0 1460.0 1470.0 1482.0 1499.0 1505.0 1517.0 1541.0 1554.0 1561.0 1569.0 1576.0 1584.0 1589.0 1597.0 1600.0 1606.0 3048.0 3049.0 3051.0 3053.0 3054.0 3054.0 3061.0 3061.0 3073.0 3077.0 3078.0 3079.0 3085.0 3087.0 3092.0 3095.0 3101.0 3104.0 3107.0 3113.0","intensities":"0.0774 0.0004 0.0019 0.0356 0.161 0.0071 0.1693 0.0468 1.149 0.2357 0.0362 2.629 0.2424 3.978 0.0154 0.5479 0.4774 0.3121 1.332 0.0029 0.4125 0.0266 1.707 0.1662 0.3039 5.422 2.735 0.8956 0.0278 15.51 0.6363 0.0291 19.12 1.007 2.236 0.6709 9.773 5.277 0.0141 2.101 4.961 3.878 0.2551 0.4909 7.849 0.0239 1.725 7.212 0.2679 17.5 1.36 0.2252 8.468 74.22 11.31 1.567 19.89 17.97 14.35 33.37 2.519 8.608 8.742 16.25 30.72 5.834 0.3913 21.0 3.941 0.7752 37.01 0.1141 33.94 0.7845 1.526 0.5258 4.754 0.0003 0.9749 0.4919 0.1949 0.3019 0.1617 0.2837 2.398 3.532 6.357 0.2099 0.0132 0.2218 0.4154 2.26 0.7972 0.7262 0.3441 1.967 3.032 7.508 0.6691 8.122 5.221 2.228 0.5966 6.252 0.5693 4.701 7.599 6.11 0.8761 0.2699 4.791 3.025 0.8418 1.223 0.2605 2.377 3.976 0.876 2.09 1.376 0.4396 0.1463 6.721 12.45 0.0617 0.0623 3.952 22.7 6.234 0.6167 0.1489 1.108 2.615 2.912 1.291 1.581 3.713 2.675 2.847 4.22 4.851 2.714 1.918 0.9406 4.685 7.616 13.22 17.81 16.13 19.99 20.63 37.79 38.62 0.6829 14.47 26.88 5.975 7.394 42.94 1.673 40.45 47.51","zeroPointEnergy":0.446603,"finalEnergy":-1383.673997,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C36H20/c1-3-7-25-21(5-1)9-12-28-27(25)15-17-30-29(28)16-18-31-33-14-10-23-19-22-6-2-4-8-26(22)32-13-11-24(20-34(30)31)36(33)35(23)32/h1-20H\n \n 452.54544\n -1383.673997\n 0.446603\n C36H20\n 0\n Cs\n B3LYP\n 2\n 10\n 0\n 8\n 0\n \n \n 1\n -3.309572\n -3.139476\n 0.000000\n 6\n \n \n 2\n -2.998562\n -1.809736\n 0.000000\n 6\n \n \n 3\n -2.290562\n -4.154026\n 0.000000\n 6\n \n \n 4\n -1.636712\n -1.358826\n 0.000000\n 6\n \n \n 5\n -3.939792\n -6.061846\n 0.000000\n 6\n \n \n 6\n -2.605382\n -5.561286\n 0.000000\n 6\n \n \n 7\n -4.202122\n -7.417596\n 0.000000\n 6\n \n \n 8\n -1.530362\n -6.520266\n 0.000000\n 6\n \n \n 9\n -0.930002\n -3.735956\n 0.000000\n 6\n \n \n 10\n -3.139512\n -8.357786\n 0.000000\n 6\n \n \n 11\n -1.835642\n -7.914576\n 0.000000\n 6\n \n \n 12\n -0.190922\n -6.070466\n 0.000000\n 6\n \n \n 13\n -1.315912\n 0.000824\n 0.000000\n 6\n \n \n 14\n -0.590292\n -2.339956\n 0.000000\n 6\n \n \n 15\n 0.013488\n 0.460804\n -0.000000\n 6\n \n \n 16\n 0.126468\n -4.716816\n 0.000000\n 6\n \n \n 17\n 0.768438\n -1.911316\n 0.000000\n 6\n \n \n 18\n 1.487808\n -4.254646\n 0.000000\n 6\n \n \n 19\n -0.680642\n 2.883564\n -0.000000\n 6\n \n \n 20\n -0.381392\n 4.223864\n -0.000000\n 6\n \n \n 21\n 0.335628\n 1.886844\n -0.000000\n 6\n \n \n 22\n 0.961908\n 4.693894\n -0.000000\n 6\n \n \n 23\n 1.073768\n -0.508976\n 0.000000\n 6\n \n \n 24\n 1.690828\n 2.315734\n -0.000000\n 6\n \n \n 25\n 1.793248\n -2.925976\n 0.000000\n 6\n \n \n 26\n 2.420768\n -0.024606\n -0.000000\n 6\n \n \n 27\n 1.276858\n 6.116084\n -0.000000\n 6\n \n \n 28\n 2.009848\n 3.728964\n -0.000000\n 6\n \n \n 29\n 0.282948\n 7.130424\n -0.000000\n 6\n \n \n 30\n 2.647138\n 6.526234\n -0.000000\n 6\n \n \n 31\n 0.622528\n 8.473884\n -0.000000\n 6\n \n \n 32\n 2.713778\n 1.310524\n -0.000000\n 6\n \n \n 33\n 3.368648\n 4.194844\n -0.000000\n 6\n \n \n 34\n 2.970418\n 7.907434\n -0.000000\n 6\n \n \n 35\n 3.671678\n 5.527074\n -0.000000\n 6\n \n \n 36\n 1.977798\n 8.870584\n -0.000000\n 6\n \n \n 37\n -4.352302\n -3.431156\n 0.000000\n 1\n \n \n 38\n -3.788032\n -1.063696\n 0.000000\n 1\n \n \n 39\n -4.774682\n -5.371686\n 0.000000\n 1\n \n \n 40\n -5.229142\n -7.768526\n 0.000000\n 1\n \n \n 41\n -3.358922\n -9.420556\n 0.000000\n 1\n \n \n 42\n -1.011642\n -8.622476\n 0.000000\n 1\n \n \n 43\n 0.609268\n -6.805996\n 0.000000\n 1\n \n \n 44\n -2.138952\n 0.704904\n -0.000000\n 1\n \n \n 45\n 2.280378\n -4.997346\n 0.000000\n 1\n \n \n 46\n -1.723382\n 2.593404\n -0.000000\n 1\n \n \n 47\n -1.199602\n 4.933034\n -0.000000\n 1\n \n \n 48\n 2.835368\n -2.633716\n 0.000000\n 1\n \n \n 49\n 3.242958\n -0.728606\n 0.000000\n 1\n \n \n 50\n -0.766572\n 6.862414\n -0.000000\n 1\n \n \n 51\n -0.159462\n 9.226574\n -0.000000\n 1\n \n \n 52\n 3.755298\n 1.603824\n -0.000000\n 1\n \n \n 53\n 4.181428\n 3.480554\n -0.000000\n 1\n \n \n 54\n 4.017788\n 8.196014\n -0.000000\n 1\n \n \n 55\n 4.708558\n 5.850794\n -0.000000\n 1\n \n \n 56\n 2.235058\n 9.924804\n -0.000000\n 1\n \n \n \n \n 18.0\n 0.0774\n A\"\n \n \n 26.0\n 0.0004\n A\"\n \n \n 44.0\n 0.0019\n A\"\n \n \n 60.0\n 0.0356\n A\"\n \n \n 71.0\n 0.161\n A'\n \n \n 89.0\n 0.0071\n A\"\n \n \n 99.0\n 0.1693\n A\"\n \n \n 119.0\n 0.0468\n A\"\n \n \n 161.0\n 1.149\n A\"\n \n \n 167.0\n 0.2357\n A'\n \n \n 173.0\n 0.0362\n A'\n \n \n 189.0\n 2.629\n A\"\n \n \n 201.0\n 0.2424\n A\"\n \n \n 244.0\n 3.978\n A\"\n \n \n 244.0\n 0.0154\n A\"\n \n \n 250.0\n 0.5479\n A'\n \n \n 284.0\n 0.4774\n A\"\n \n \n 307.0\n 0.3121\n A\"\n \n \n 320.0\n 1.332\n A'\n \n \n 354.0\n 0.0029\n A\"\n \n \n 360.0\n 0.4125\n A'\n \n \n 382.0\n 0.0266\n A\"\n \n \n 404.0\n 1.707\n A\"\n \n \n 411.0\n 0.1662\n A'\n \n \n 427.0\n 0.3039\n A'\n \n \n 450.0\n 5.422\n A\"\n \n \n 457.0\n 2.735\n A'\n \n \n 469.0\n 0.8956\n A\"\n \n \n 486.0\n 0.0278\n A'\n \n \n 503.0\n 15.51\n A'\n \n \n 505.0\n 0.6363\n A\"\n \n \n 515.0\n 0.0291\n A\"\n \n \n 516.0\n 19.12\n A'\n \n \n 521.0\n 1.007\n A'\n \n \n 522.0\n 2.236\n A\"\n \n \n 530.0\n 0.6709\n A\"\n \n \n 539.0\n 9.773\n A'\n \n \n 543.0\n 5.277\n A'\n \n \n 548.0\n 0.0141\n A\"\n \n \n 565.0\n 2.101\n A'\n \n \n 591.0\n 4.961\n A'\n \n \n 592.0\n 3.878\n A\"\n \n \n 608.0\n 0.2551\n A\"\n \n \n 614.0\n 0.4909\n A'\n \n \n 640.0\n 7.849\n A'\n \n \n 655.0\n 0.0239\n A\"\n \n \n 672.0\n 1.725\n A'\n \n \n 673.0\n 7.212\n A\"\n \n \n 689.0\n 0.2679\n A\"\n \n \n 707.0\n 17.5\n A'\n \n \n 731.0\n 1.36\n A\"\n \n \n 732.0\n 0.2252\n A'\n \n \n 740.0\n 8.468\n A\"\n \n \n 748.0\n 74.22\n A\"\n \n \n 753.0\n 11.31\n A\"\n \n \n 753.0\n 1.567\n A'\n \n \n 778.0\n 19.89\n A\"\n \n \n 784.0\n 17.97\n A\"\n \n \n 790.0\n 14.35\n A'\n \n \n 799.0\n 33.37\n A\"\n \n \n 808.0\n 2.519\n A\"\n \n \n 809.0\n 8.608\n A'\n \n \n 812.0\n 8.742\n A\"\n \n \n 824.0\n 16.25\n A\"\n \n \n 827.0\n 30.72\n A\"\n \n \n 850.0\n 5.834\n A\"\n \n \n 853.0\n 0.3913\n A'\n \n \n 857.0\n 21.0\n A'\n \n \n 865.0\n 3.941\n A\"\n \n \n 866.0\n 0.7752\n A'\n \n \n 871.0\n 37.01\n A\"\n \n \n 886.0\n 0.1141\n A'\n \n \n 890.0\n 33.94\n A\"\n \n \n 928.0\n 0.7845\n A'\n \n \n 932.0\n 1.526\n A\"\n \n \n 935.0\n 0.5258\n A\"\n \n \n 940.0\n 4.754\n A\"\n \n \n 946.0\n 0.0003\n A\"\n \n \n 957.0\n 0.9749\n A\"\n \n \n 961.0\n 0.4919\n A\"\n \n \n 965.0\n 0.1949\n A\"\n \n \n 982.0\n 0.3019\n A\"\n \n \n 983.0\n 0.1617\n A\"\n \n \n 985.0\n 0.2837\n A'\n \n \n 1000.0\n 2.398\n A'\n \n \n 1025.0\n 3.532\n A'\n \n \n 1031.0\n 6.357\n A'\n \n \n 1059.0\n 0.2099\n A'\n \n \n 1067.0\n 0.0132\n A'\n \n \n 1106.0\n 0.2218\n A'\n \n \n 1121.0\n 0.4154\n A'\n \n \n 1134.0\n 2.26\n A'\n \n \n 1148.0\n 0.7972\n A'\n \n \n 1154.0\n 0.7262\n A'\n \n \n 1162.0\n 0.3441\n A'\n \n \n 1167.0\n 1.967\n A'\n \n \n 1176.0\n 3.032\n A'\n \n \n 1180.0\n 7.508\n A'\n \n \n 1196.0\n 0.6691\n A'\n \n \n 1197.0\n 8.122\n A'\n \n \n 1220.0\n 5.221\n A'\n \n \n 1228.0\n 2.228\n A'\n \n \n 1234.0\n 0.5966\n A'\n \n \n 1237.0\n 6.252\n A'\n \n \n 1242.0\n 0.5693\n A'\n \n \n 1257.0\n 4.701\n A'\n \n \n 1267.0\n 7.599\n A'\n \n \n 1272.0\n 6.11\n A'\n \n \n 1287.0\n 0.8761\n A'\n \n \n 1301.0\n 0.2699\n A'\n \n \n 1311.0\n 4.791\n A'\n \n \n 1329.0\n 3.025\n A'\n \n \n 1332.0\n 0.8418\n A'\n \n \n 1342.0\n 1.223\n A'\n \n \n 1349.0\n 0.2605\n A'\n \n \n 1355.0\n 2.377\n A'\n \n \n 1358.0\n 3.976\n A'\n \n \n 1368.0\n 0.876\n A'\n \n \n 1379.0\n 2.09\n A'\n \n \n 1401.0\n 1.376\n A'\n \n \n 1408.0\n 0.4396\n A'\n \n \n 1416.0\n 0.1463\n A'\n \n \n 1420.0\n 6.721\n A'\n \n \n 1430.0\n 12.45\n A'\n \n \n 1439.0\n 0.0617\n A'\n \n \n 1446.0\n 0.0623\n A'\n \n \n 1460.0\n 3.952\n A'\n \n \n 1470.0\n 22.7\n A'\n \n \n 1482.0\n 6.234\n A'\n \n \n 1499.0\n 0.6167\n A'\n \n \n 1505.0\n 0.1489\n A'\n \n \n 1517.0\n 1.108\n A'\n \n \n 1541.0\n 2.615\n A'\n \n \n 1554.0\n 2.912\n A'\n \n \n 1561.0\n 1.291\n A'\n \n \n 1569.0\n 1.581\n A'\n \n \n 1576.0\n 3.713\n A'\n \n \n 1584.0\n 2.675\n A'\n \n \n 1589.0\n 2.847\n A'\n \n \n 1597.0\n 4.22\n A'\n \n \n 1600.0\n 4.851\n A'\n \n \n 1606.0\n 2.714\n A'\n \n \n 3048.0\n 1.918\n A'\n \n \n 3049.0\n 0.9406\n A'\n \n \n 3051.0\n 4.685\n A'\n \n \n 3053.0\n 7.616\n A'\n \n \n 3054.0\n 13.22\n A'\n \n \n 3054.0\n 17.81\n A'\n \n \n 3061.0\n 16.13\n A'\n \n \n 3061.0\n 19.99\n A'\n \n \n 3073.0\n 20.63\n A'\n \n \n 3077.0\n 37.79\n A'\n \n \n 3078.0\n 38.62\n A'\n \n \n 3079.0\n 0.6829\n A'\n \n \n 3085.0\n 14.47\n A'\n \n \n 3087.0\n 26.88\n A'\n \n \n 3092.0\n 5.975\n A'\n \n \n 3095.0\n 7.394\n A'\n \n \n 3101.0\n 42.94\n A'\n \n \n 3104.0\n 1.673\n A'\n \n \n 3107.0\n 40.45\n A'\n \n \n 3113.0\n 47.51\n A'\n \n \n \n \n\n"},{"idBenzenoid":102,"inchi":"1S/C37H58/c1-3-12-26-22(8-1)16-17-30-31-18-19-32-33(36(31)29-15-6-5-14-28(29)35(26)30)21-25-11-7-10-24-20-23-9-2-4-13-27(23)37(32)34(24)25/h22-37H,1-21H2","smiles":"C1CCC2C(C1)CCC1C3CCC4C(CC5CCCC6CC7CCCCC7C4C65)C3C3CCCCC3C21","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S][C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring2][C][Ring2][Ring1][=N]","label":"3-4-9-11-12-19-20-22-29","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.7143,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 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\n\n"},{"idBenzenoid":103,"inchi":"1S/C35H54/c1-3-8-23-20(6-1)12-14-25-28-16-17-30-32-18-21-7-2-4-9-24(21)26-10-5-11-27(34(26)32)29-15-13-22(19-31(23)25)33(28)35(29)30/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CCC1C2CC2CCC3C4CCCC5C6CCCCC6CC(C6CCC1C2C36)C54","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][C][C][C][C][C][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][Ring1][S][Ring2][Ring1][Ring2]","label":"3-4-11-12-18-19-20-21-29","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.5789,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -5_6\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 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1.602 1.138 1.662 0.9532 9.571 6.091 1.156 2.453 5.308 0.8472 0.0025 3.721 0.896 0.857 3.696 0.7915 2.341 7.874 3.672 6.361 0.1096 0.4965 3.412 2.686 3.199 3.55 1.169 25.24 6.41 4.892 1.722 4.693 0.7962 1.041 2.11 6.389 3.079 4.725 14.29 1.827 3.772 0.7089 1.502 2.474 9.807 7.276 3.016 18.29 32.52 13.74 23.84 33.26 38.16 7.643 17.8 7.835 31.17 2.081 44.82 45.57 34.61","zeroPointEnergy":0.428065,"finalEnergy":-1344.962622,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-3-8-23-20(6-1)12-14-25-28-16-17-30-32-18-21-7-2-4-9-24(21)26-10-5-11-27(34(26)32)29-15-13-22(19-31(23)25)33(28)35(29)30/h20-35H,1-19H2\n \n 439.52676\n -1344.962622\n 0.428065\n C35H19\n 0\n Cs\n B3LYP\n 2\n 6\n 3\n 8\n 0\n \n \n 1\n -6.240745\n 0.476696\n -0.000000\n 6\n \n \n 2\n -4.955085\n 1.085206\n -0.000000\n 6\n \n \n 3\n -7.390965\n 1.242916\n -0.000000\n 6\n \n \n 4\n -3.777875\n 0.290096\n 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766.0\n 10.09\n A\"\n \n \n 771.0\n 0.1433\n A\"\n \n \n 784.0\n 10.0\n A'\n \n \n 793.0\n 50.75\n A\"\n \n \n 796.0\n 0.1076\n A'\n \n \n 805.0\n 50.89\n A\"\n \n \n 816.0\n 0.8381\n A\"\n \n \n 818.0\n 16.46\n A\"\n \n \n 832.0\n 0.3312\n A'\n \n \n 839.0\n 9.956\n A\"\n \n \n 859.0\n 38.58\n A\"\n \n \n 864.0\n 0.8155\n A'\n \n \n 866.0\n 1.106\n A\"\n \n \n 874.0\n 3.082\n A\"\n \n \n 875.0\n 3.312\n A'\n \n \n 878.0\n 15.42\n A\"\n \n \n 905.0\n 4.02\n A'\n \n \n 929.0\n 0.0911\n A\"\n \n \n 936.0\n 3.402\n A\"\n \n \n 938.0\n 0.0243\n A\"\n \n \n 943.0\n 2.103\n A\"\n \n \n 955.0\n 1.048\n A\"\n \n \n 961.0\n 0.7116\n A\"\n \n \n 970.0\n 0.3758\n A'\n \n \n 978.0\n 0.0838\n A\"\n \n \n 981.0\n 0.1008\n A\"\n \n \n 986.0\n 0.657\n A'\n \n \n 1026.0\n 6.81\n A'\n \n \n 1034.0\n 1.47\n A'\n \n \n 1045.0\n 2.389\n A'\n \n \n 1076.0\n 0.4276\n A'\n \n \n 1081.0\n 1.923\n A'\n \n \n 1105.0\n 0.5932\n A'\n \n \n 1127.0\n 0.0699\n A'\n \n \n 1137.0\n 2.85\n A'\n \n \n 1146.0\n 1.208\n A'\n \n \n 1155.0\n 0.157\n A'\n \n \n 1161.0\n 1.583\n A'\n \n \n 1168.0\n 1.246\n A'\n \n \n 1170.0\n 0.6042\n A'\n \n \n 1186.0\n 4.317\n A'\n \n \n 1193.0\n 1.602\n A'\n \n \n 1205.0\n 1.138\n A'\n \n \n 1209.0\n 1.662\n A'\n \n \n 1219.0\n 0.9532\n A'\n \n \n 1226.0\n 9.571\n A'\n \n \n 1234.0\n 6.091\n A'\n \n \n 1248.0\n 1.156\n A'\n \n \n 1263.0\n 2.453\n A'\n \n \n 1267.0\n 5.308\n A'\n \n \n 1279.0\n 0.8472\n A'\n \n \n 1285.0\n 0.0025\n A'\n \n \n 1311.0\n 3.721\n A'\n \n \n 1316.0\n 0.896\n A'\n \n \n 1319.0\n 0.857\n A'\n \n \n 1326.0\n 3.696\n A'\n \n \n 1340.0\n 0.7915\n A'\n \n \n 1342.0\n 2.341\n A'\n \n \n 1354.0\n 7.874\n A'\n \n \n 1360.0\n 3.672\n A'\n \n \n 1377.0\n 6.361\n A'\n \n \n 1397.0\n 0.1096\n A'\n \n \n 1403.0\n 0.4965\n A'\n \n \n 1421.0\n 3.412\n A'\n \n \n 1424.0\n 2.686\n A'\n \n \n 1425.0\n 3.199\n A'\n \n \n 1443.0\n 3.55\n A'\n \n \n 1450.0\n 1.169\n A'\n \n \n 1464.0\n 25.24\n A'\n \n \n 1470.0\n 6.41\n A'\n \n \n 1489.0\n 4.892\n A'\n \n \n 1501.0\n 1.722\n A'\n \n \n 1509.0\n 4.693\n A'\n \n \n 1520.0\n 0.7962\n A'\n \n \n 1529.0\n 1.041\n A'\n \n \n 1540.0\n 2.11\n A'\n \n \n 1546.0\n 6.389\n A'\n \n \n 1548.0\n 3.079\n A'\n \n \n 1559.0\n 4.725\n A'\n \n \n 1563.0\n 14.29\n A'\n \n \n 1580.0\n 1.827\n A'\n \n \n 1586.0\n 3.772\n A'\n \n \n 1593.0\n 0.7089\n A'\n \n \n 3049.0\n 1.502\n A'\n \n \n 3050.0\n 2.474\n A'\n \n \n 3055.0\n 9.807\n A'\n \n \n 3056.0\n 7.276\n A'\n \n \n 3060.0\n 3.016\n A'\n \n \n 3061.0\n 18.29\n A'\n \n \n 3062.0\n 32.52\n A'\n \n \n 3074.0\n 13.74\n A'\n \n \n 3074.0\n 23.84\n A'\n \n \n 3077.0\n 33.26\n A'\n \n \n 3082.0\n 38.16\n A'\n \n \n 3085.0\n 7.643\n A'\n \n \n 3087.0\n 17.8\n A'\n \n \n 3091.0\n 7.835\n A'\n \n \n 3096.0\n 31.17\n A'\n \n \n 3097.0\n 2.081\n A'\n \n \n 3103.0\n 44.82\n A'\n \n \n 3109.0\n 45.57\n A'\n \n \n 3111.0\n 34.61\n A'\n \n \n \n \n\n"},{"idBenzenoid":104,"inchi":"1S/C25H40/c1-4-9-21-16(6-1)12-13-18-15-19-14-17-7-2-3-8-20(17)22-10-5-11-23(24(18)21)25(19)22/h16-25H,1-15H2","smiles":"C1CCC2C(C1)CC1CC3CCC4CCCCC4C3C3CCCC2C13","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][C][Ring1][=Branch1]","label":"1-7-8-15-21-22","nbHexagons":6,"nbCarbons":25,"nbHydrogens":15,"irregularity":0.7333,"graphFile":"p DIMACS 25 30 6\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne 2_4 1_5\ne 2_4 3_5\ne 4_4 3_5\nh 0_0 1_1 1_2 0_3 -1_2 -1_1\nh -1_2 0_3 0_4 -1_5 -2_4 -2_3\nh 1_2 2_3 2_4 1_5 0_4 0_3\nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3\nh 3_2 4_3 4_4 3_5 2_4 2_3\nh 4_0 5_1 5_2 4_3 3_2 3_1\n","geometry":"C -1.787424 2.330285 -0.445264 \nC -2.005499 0.962517 -0.184687 \nC -0.504024 2.810910 -0.694926 \nC -3.352016 0.419450 0.015249 \nC -0.873637 0.086813 -0.147025 \nC -4.506359 1.232589 0.081793 \nC -3.519491 -0.999963 0.152120 \nC -5.771387 0.686785 0.265389 \nC 0.602747 1.968775 -0.613143 \nC 0.462573 0.602862 -0.270595 \nC 1.605676 -0.299957 -0.130837 \nC -1.082344 -1.342029 -0.046646 \nC 3.340579 1.426835 0.562503 \nC 2.976639 0.131896 0.089927 \nC 4.665284 1.795670 0.737401 \nC 4.045434 -0.817935 -0.082072 \nC 1.352438 -1.704538 -0.214119 \nC 5.707361 0.887199 0.457350 \nC 5.391598 -0.404639 0.073105 \nC 3.739060 -2.194673 -0.341125 \nC -4.826358 -1.535084 0.333973 \nC -2.386362 -1.847717 0.094417 \nC -5.934356 -0.709900 0.389430 \nC 0.032332 -2.194933 -0.160597 \nC 2.447332 -2.627772 -0.345154 \nH -2.623088 3.016441 -0.501918 \nH -0.363763 3.852217 -0.967279 \nH -4.416200 2.309182 -0.000627 \nH -6.637152 1.339156 0.315629 \nH 1.575851 2.361971 -0.869719 \nH 2.567830 2.126597 0.848287 \nH 4.899212 2.787078 1.112463 \nH 6.742691 1.187990 0.579735 \nH 6.177937 -1.136598 -0.089120 \nH 4.560737 -2.891791 -0.476424 \nH -4.935525 -2.611433 0.431972 \nH -2.530262 -2.922728 0.159994 \nH -6.924684 -1.130566 0.530828 \nH -0.127865 -3.269330 -0.184801 \nH 2.214482 -3.681631 -0.465487 \n","weight":315.3876,"diameter":4,"frequencies":"36.0 63.0 91.0 110.0 120.0 172.0 189.0 223.0 238.0 269.0 285.0 299.0 321.0 368.0 394.0 418.0 447.0 453.0 473.0 486.0 501.0 514.0 527.0 528.0 541.0 555.0 591.0 606.0 621.0 626.0 656.0 679.0 704.0 732.0 736.0 743.0 744.0 753.0 763.0 775.0 792.0 796.0 817.0 822.0 848.0 856.0 868.0 872.0 877.0 904.0 935.0 950.0 961.0 964.0 973.0 976.0 989.0 1000.0 1030.0 1039.0 1061.0 1074.0 1113.0 1121.0 1135.0 1150.0 1162.0 1166.0 1177.0 1193.0 1197.0 1208.0 1221.0 1232.0 1257.0 1271.0 1284.0 1299.0 1311.0 1328.0 1332.0 1355.0 1371.0 1395.0 1409.0 1413.0 1422.0 1441.0 1452.0 1473.0 1491.0 1504.0 1520.0 1524.0 1539.0 1551.0 1577.0 1583.0 1588.0 3048.0 3049.0 3050.0 3051.0 3054.0 3060.0 3061.0 3063.0 3071.0 3076.0 3081.0 3087.0 3099.0 3108.0 3122.0","intensities":"0.152 0.0054 0.2325 0.327 0.2676 2.712 0.2507 0.098 1.117 0.3215 0.2593 0.0757 0.9604 0.079 0.3912 0.2165 3.03 3.648 5.796 2.071 1.632 2.551 0.6078 1.576 0.9264 3.357 0.0061 1.802 3.458 6.901 1.37 13.25 0.4623 2.912 0.5359 34.71 26.23 16.42 24.63 8.39 22.7 19.1 1.469 2.289 2.314 18.1 0.0832 1.452 46.81 2.391 1.861 3.692 0.431 0.5422 0.8727 0.1102 0.6589 0.661 3.082 4.057 0.1075 0.315 1.189 3.178 1.315 0.3317 1.008 0.2242 1.292 0.1973 3.114 0.1504 4.293 3.178 3.399 0.3723 1.525 0.3771 0.6938 1.839 0.416 0.7325 2.092 7.842 0.5537 3.974 6.328 1.606 14.91 14.27 2.488 5.211 1.669 1.363 1.43 8.008 1.836 3.394 2.092 0.143 0.9405 4.503 2.685 24.32 3.329 9.733 31.26 46.28 36.81 54.66 22.76 39.48 2.924 8.955","zeroPointEnergy":0.320681,"finalEnergy":-961.516761,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C25H40/c1-4-9-21-16(6-1)12-13-18-15-19-14-17-7-2-3-8-20(17)22-10-5-11-23(24(18)21)25(19)22/h16-25H,1-15H2\n \n 315.3876\n -961.516761\n 0.320681\n C25H15\n 0\n C1\n B3LYP\n 2\n 2\n 3\n 8\n 0\n \n \n 1\n -1.787424\n 2.330285\n -0.445264\n 6\n \n \n 2\n -2.005499\n 0.962517\n -0.184687\n 6\n \n \n 3\n -0.504024\n 2.810910\n -0.694926\n 6\n \n \n 4\n -3.352016\n 0.419450\n 0.015249\n 6\n \n \n 5\n -0.873637\n 0.086813\n -0.147025\n 6\n \n \n 6\n -4.506359\n 1.232589\n 0.081793\n 6\n \n \n 7\n -3.519491\n -0.999963\n 0.152120\n 6\n \n \n 8\n -5.771387\n 0.686785\n 0.265389\n 6\n \n \n 9\n 0.602747\n 1.968775\n -0.613143\n 6\n \n \n 10\n 0.462573\n 0.602862\n -0.270595\n 6\n \n \n 11\n 1.605676\n -0.299957\n -0.130837\n 6\n \n \n 12\n -1.082344\n -1.342029\n -0.046646\n 6\n \n \n 13\n 3.340579\n 1.426835\n 0.562503\n 6\n \n \n 14\n 2.976639\n 0.131896\n 0.089927\n 6\n \n \n 15\n 4.665284\n 1.795670\n 0.737401\n 6\n \n \n 16\n 4.045434\n -0.817935\n -0.082072\n 6\n \n \n 17\n 1.352438\n -1.704538\n -0.214119\n 6\n \n \n 18\n 5.707361\n 0.887199\n 0.457350\n 6\n \n \n 19\n 5.391598\n -0.404639\n 0.073105\n 6\n \n \n 20\n 3.739060\n -2.194673\n -0.341125\n 6\n \n \n 21\n -4.826358\n -1.535084\n 0.333973\n 6\n \n \n 22\n -2.386362\n -1.847717\n 0.094417\n 6\n \n \n 23\n -5.934356\n -0.709900\n 0.389430\n 6\n \n \n 24\n 0.032332\n -2.194933\n -0.160597\n 6\n \n \n 25\n 2.447332\n -2.627772\n -0.345154\n 6\n \n \n 26\n -2.623088\n 3.016441\n -0.501918\n 1\n \n \n 27\n -0.363763\n 3.852217\n -0.967279\n 1\n \n \n 28\n -4.416200\n 2.309182\n -0.000627\n 1\n \n \n 29\n -6.637152\n 1.339156\n 0.315629\n 1\n \n \n 30\n 1.575851\n 2.361971\n -0.869719\n 1\n \n \n 31\n 2.567830\n 2.126597\n 0.848287\n 1\n \n \n 32\n 4.899212\n 2.787078\n 1.112463\n 1\n \n \n 33\n 6.742691\n 1.187990\n 0.579735\n 1\n \n \n 34\n 6.177937\n -1.136598\n -0.089120\n 1\n \n \n 35\n 4.560737\n -2.891791\n -0.476424\n 1\n \n \n 36\n -4.935525\n -2.611433\n 0.431972\n 1\n \n \n 37\n -2.530262\n -2.922728\n 0.159994\n 1\n \n \n 38\n -6.924684\n -1.130566\n 0.530828\n 1\n \n \n 39\n -0.127865\n -3.269330\n -0.184801\n 1\n \n \n 40\n 2.214482\n -3.681631\n -0.465487\n 1\n \n \n \n \n 36.0\n 0.152\n A\n \n \n 63.0\n 0.0054\n A\n \n \n 91.0\n 0.2325\n A\n \n \n 110.0\n 0.327\n A\n \n \n 120.0\n 0.2676\n A\n \n \n 172.0\n 2.712\n A\n \n \n 189.0\n 0.2507\n A\n \n \n 223.0\n 0.098\n A\n \n \n 238.0\n 1.117\n A\n \n \n 269.0\n 0.3215\n A\n \n \n 285.0\n 0.2593\n A\n \n \n 299.0\n 0.0757\n A\n \n \n 321.0\n 0.9604\n A\n \n \n 368.0\n 0.079\n A\n \n \n 394.0\n 0.3912\n A\n \n \n 418.0\n 0.2165\n A\n \n \n 447.0\n 3.03\n A\n \n \n 453.0\n 3.648\n A\n \n \n 473.0\n 5.796\n A\n \n \n 486.0\n 2.071\n A\n \n \n 501.0\n 1.632\n A\n \n \n 514.0\n 2.551\n A\n \n \n 527.0\n 0.6078\n A\n \n \n 528.0\n 1.576\n A\n \n \n 541.0\n 0.9264\n A\n \n \n 555.0\n 3.357\n A\n \n \n 591.0\n 0.0061\n A\n \n \n 606.0\n 1.802\n A\n \n \n 621.0\n 3.458\n A\n \n \n 626.0\n 6.901\n A\n \n \n 656.0\n 1.37\n A\n \n \n 679.0\n 13.25\n A\n \n \n 704.0\n 0.4623\n A\n \n \n 732.0\n 2.912\n A\n \n \n 736.0\n 0.5359\n A\n \n \n 743.0\n 34.71\n A\n \n \n 744.0\n 26.23\n A\n \n \n 753.0\n 16.42\n A\n \n \n 763.0\n 24.63\n A\n \n \n 775.0\n 8.39\n A\n \n \n 792.0\n 22.7\n A\n \n \n 796.0\n 19.1\n A\n \n \n 817.0\n 1.469\n A\n \n \n 822.0\n 2.289\n A\n \n \n 848.0\n 2.314\n A\n \n \n 856.0\n 18.1\n A\n \n \n 868.0\n 0.0832\n A\n \n \n 872.0\n 1.452\n A\n \n \n 877.0\n 46.81\n A\n \n \n 904.0\n 2.391\n A\n \n \n 935.0\n 1.861\n A\n \n \n 950.0\n 3.692\n A\n \n \n 961.0\n 0.431\n A\n \n \n 964.0\n 0.5422\n A\n \n \n 973.0\n 0.8727\n A\n \n \n 976.0\n 0.1102\n A\n \n \n 989.0\n 0.6589\n A\n \n \n 1000.0\n 0.661\n A\n \n \n 1030.0\n 3.082\n A\n \n \n 1039.0\n 4.057\n A\n \n \n 1061.0\n 0.1075\n A\n \n \n 1074.0\n 0.315\n A\n \n \n 1113.0\n 1.189\n A\n \n \n 1121.0\n 3.178\n A\n \n \n 1135.0\n 1.315\n A\n \n \n 1150.0\n 0.3317\n A\n \n \n 1162.0\n 1.008\n A\n \n \n 1166.0\n 0.2242\n A\n \n \n 1177.0\n 1.292\n A\n \n \n 1193.0\n 0.1973\n A\n \n \n 1197.0\n 3.114\n A\n \n \n 1208.0\n 0.1504\n A\n \n \n 1221.0\n 4.293\n A\n \n \n 1232.0\n 3.178\n A\n \n \n 1257.0\n 3.399\n A\n \n \n 1271.0\n 0.3723\n A\n \n \n 1284.0\n 1.525\n A\n \n \n 1299.0\n 0.3771\n A\n \n \n 1311.0\n 0.6938\n A\n \n \n 1328.0\n 1.839\n A\n \n \n 1332.0\n 0.416\n A\n \n \n 1355.0\n 0.7325\n A\n \n \n 1371.0\n 2.092\n A\n \n \n 1395.0\n 7.842\n A\n \n \n 1409.0\n 0.5537\n A\n \n \n 1413.0\n 3.974\n A\n \n \n 1422.0\n 6.328\n A\n \n \n 1441.0\n 1.606\n A\n \n \n 1452.0\n 14.91\n A\n \n \n 1473.0\n 14.27\n A\n \n \n 1491.0\n 2.488\n A\n \n \n 1504.0\n 5.211\n A\n \n \n 1520.0\n 1.669\n A\n \n \n 1524.0\n 1.363\n A\n \n \n 1539.0\n 1.43\n A\n \n \n 1551.0\n 8.008\n A\n \n \n 1577.0\n 1.836\n A\n \n \n 1583.0\n 3.394\n A\n \n \n 1588.0\n 2.092\n A\n \n \n 3048.0\n 0.143\n A\n \n \n 3049.0\n 0.9405\n A\n \n \n 3050.0\n 4.503\n A\n \n \n 3051.0\n 2.685\n A\n \n \n 3054.0\n 24.32\n A\n \n \n 3060.0\n 3.329\n A\n \n \n 3061.0\n 9.733\n A\n \n \n 3063.0\n 31.26\n A\n \n \n 3071.0\n 46.28\n A\n \n \n 3076.0\n 36.81\n A\n \n \n 3081.0\n 54.66\n A\n \n \n 3087.0\n 22.76\n A\n \n \n 3099.0\n 39.48\n A\n \n \n 3108.0\n 2.924\n A\n \n \n 3122.0\n 8.955\n A\n \n \n \n \n\n"},{"idBenzenoid":105,"inchi":"1S/C29H46/c1-2-8-20-16-27-21(14-19(20)7-1)15-22-17-28-23-9-4-3-6-18(23)12-13-24(28)25-10-5-11-26(27)29(22)25/h18-29H,1-17H2","smiles":"C1CCC2CC3C(CC2C1)CC1CC2C4CCCCC4CCC2C2CCCC3C12","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][C][Ring1][=Branch1]","label":"1-9-16-23-24-30-37","nbHexagons":7,"nbCarbons":29,"nbHydrogens":17,"irregularity":0.6471,"graphFile":"p DIMACS 29 35 7\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 0_3 0_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne -1_5 -1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -7_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -5_10 -6_11\ne -5_10 -4_11\ne -6_11 -7_10\ne -7_10 -7_9\ne -3_10 -4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \n","geometry":"C -6.074767 -0.609873 0.000000 \nC -4.673397 -0.887533 0.000000 \nC -6.997067 -1.634033 0.000000 \nC -3.696657 0.125227 -0.000000 \nC -4.237487 -2.261433 0.000000 \nC -2.321267 -0.163833 0.000000 \nC -6.566177 -2.990183 0.000000 \nC -5.219787 -3.293243 0.000000 \nC -2.849037 -2.543873 0.000000 \nC -1.356197 0.875457 -0.000000 \nC -1.880757 -1.546383 0.000000 \nC 0.027193 0.620427 -0.000000 \nC -0.434487 -1.829083 0.000000 \nC 0.958743 1.675407 -0.000000 \nC 0.501733 -0.747653 0.000000 \nC 2.353453 1.467037 -0.000000 \nC 0.064483 -3.142223 0.000000 \nC 1.910763 -0.994763 0.000000 \nC 1.438823 -3.388493 0.000000 \nC 3.293653 2.586417 -0.000000 \nC 2.849653 0.126057 -0.000000 \nC 2.880233 3.943387 -0.000000 \nC 4.699293 2.318577 -0.000000 \nC 3.800593 4.980437 -0.000000 \nC 2.349373 -2.338303 0.000000 \nC 4.260473 -0.083033 0.000000 \nC 5.622633 3.396117 -0.000000 \nC 5.148943 0.962077 -0.000000 \nC 5.185783 4.708317 -0.000000 \nH -6.400117 0.426597 -0.000000 \nH -8.059347 -1.411473 0.000000 \nH -4.012727 1.165287 -0.000000 \nH -7.304437 -3.785613 0.000000 \nH -4.889007 -4.328183 0.000000 \nH -2.560117 -3.589073 0.000000 \nH -1.700417 1.906127 -0.000000 \nH 0.560833 2.682967 -0.000000 \nH -0.614077 -3.986103 0.000000 \nH 1.799633 -4.412123 0.000000 \nH 1.825583 4.190127 -0.000000 \nH 3.452643 6.008497 -0.000000 \nH 3.406203 -2.570763 0.000000 \nH 4.653763 -1.091443 0.000000 \nH 6.685073 3.169337 -0.000000 \nH 6.217763 0.769577 -0.000000 \nH 5.900033 5.525277 -0.000000 \n","weight":365.44644,"diameter":5,"frequencies":"25.0 34.0 64.0 74.0 98.0 125.0 155.0 177.0 179.0 192.0 243.0 250.0 274.0 297.0 312.0 328.0 347.0 409.0 411.0 431.0 466.0 469.0 470.0 483.0 501.0 511.0 522.0 534.0 541.0 542.0 570.0 588.0 591.0 604.0 615.0 643.0 672.0 688.0 711.0 735.0 739.0 742.0 747.0 751.0 763.0 763.0 767.0 783.0 800.0 802.0 821.0 830.0 841.0 857.0 864.0 876.0 878.0 885.0 888.0 899.0 911.0 936.0 946.0 948.0 963.0 981.0 982.0 995.0 1011.0 1033.0 1063.0 1073.0 1115.0 1125.0 1135.0 1155.0 1158.0 1169.0 1176.0 1183.0 1194.0 1203.0 1212.0 1235.0 1238.0 1256.0 1258.0 1275.0 1277.0 1296.0 1302.0 1321.0 1334.0 1342.0 1353.0 1370.0 1384.0 1394.0 1417.0 1424.0 1425.0 1437.0 1457.0 1475.0 1477.0 1490.0 1503.0 1523.0 1532.0 1541.0 1561.0 1569.0 1570.0 1592.0 1594.0 3046.0 3049.0 3049.0 3051.0 3053.0 3055.0 3060.0 3061.0 3068.0 3071.0 3075.0 3082.0 3083.0 3089.0 3096.0 3097.0 3109.0","intensities":"0.0954 0.0318 0.4852 0.0031 0.1758 0.0715 0.0824 0.0091 0.4329 1.079 0.0128 1.37 1.186 0.0214 0.6066 0.4171 0.0072 4.246 2.093 0.6579 7.898 0.2358 3.067 0.1173 6.399 0.2 0.061 0.0802 8.622 5.01 0.7301 7.124 0.1298 0.1194 0.9092 4.563 0.8229 2.532 1.613 3.006 63.14 2.28 0.9632 0.1023 2.11 22.0 0.2131 0.5057 80.82 0.5615 4.166 1.407 1.224 2.262 3.685 54.51 3.481 22.62 0.6419 2.277 1.278 1.381 0.1255 8.153 1.06 0.0762 0.0 0.0321 2.446 4.838 0.9393 1.126 1.884 2.522 0.713 0.111 1.069 2.305 2.852 0.4892 3.2 0.6477 4.461 4.348 3.732 1.117 5.92 1.362 2.563 0.5618 0.1085 1.889 2.555 0.1413 1.962 1.35 3.541 6.705 3.076 0.441 6.137 3.461 0.5248 7.091 26.97 3.918 0.2905 1.506 0.7727 1.097 4.381 6.98 5.65 0.7762 2.735 1.283 4.338 1.824 14.91 7.051 6.359 16.59 23.84 31.39 3.623 33.07 29.99 68.79 3.67 19.92 27.95 39.72","zeroPointEnergy":0.367552,"finalEnergy":-1115.133852,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C29H46/c1-2-8-20-16-27-21(14-19(20)7-1)15-22-17-28-23-9-4-3-6-18(23)12-13-24(28)25-10-5-11-26(27)29(22)25/h18-29H,1-17H2\n \n 365.44644\n -1115.133852\n 0.367552\n C29H17\n 0\n Cs\n B3LYP\n 4\n 2\n 3\n 8\n 0\n \n \n 1\n -6.074767\n -0.609873\n 0.000000\n 6\n \n \n 2\n -4.673397\n -0.887533\n 0.000000\n 6\n \n \n 3\n -6.997067\n -1.634033\n 0.000000\n 6\n \n \n 4\n -3.696657\n 0.125227\n -0.000000\n 6\n \n \n 5\n -4.237487\n -2.261433\n 0.000000\n 6\n \n \n 6\n -2.321267\n -0.163833\n 0.000000\n 6\n \n \n 7\n -6.566177\n -2.990183\n 0.000000\n 6\n \n \n 8\n -5.219787\n -3.293243\n 0.000000\n 6\n \n \n 9\n -2.849037\n -2.543873\n 0.000000\n 6\n \n \n 10\n -1.356197\n 0.875457\n -0.000000\n 6\n \n \n 11\n -1.880757\n -1.546383\n 0.000000\n 6\n \n \n 12\n 0.027193\n 0.620427\n -0.000000\n 6\n \n \n 13\n -0.434487\n -1.829083\n 0.000000\n 6\n \n \n 14\n 0.958743\n 1.675407\n -0.000000\n 6\n \n \n 15\n 0.501733\n -0.747653\n 0.000000\n 6\n \n \n 16\n 2.353453\n 1.467037\n -0.000000\n 6\n \n \n 17\n 0.064483\n -3.142223\n 0.000000\n 6\n \n \n 18\n 1.910763\n -0.994763\n 0.000000\n 6\n \n \n 19\n 1.438823\n -3.388493\n 0.000000\n 6\n \n \n 20\n 3.293653\n 2.586417\n -0.000000\n 6\n \n \n 21\n 2.849653\n 0.126057\n -0.000000\n 6\n \n \n 22\n 2.880233\n 3.943387\n -0.000000\n 6\n \n \n 23\n 4.699293\n 2.318577\n -0.000000\n 6\n \n \n 24\n 3.800593\n 4.980437\n -0.000000\n 6\n \n \n 25\n 2.349373\n -2.338303\n 0.000000\n 6\n \n \n 26\n 4.260473\n -0.083033\n 0.000000\n 6\n \n \n 27\n 5.622633\n 3.396117\n -0.000000\n 6\n \n \n 28\n 5.148943\n 0.962077\n -0.000000\n 6\n \n \n 29\n 5.185783\n 4.708317\n -0.000000\n 6\n \n \n 30\n -6.400117\n 0.426597\n -0.000000\n 1\n \n \n 31\n -8.059347\n -1.411473\n 0.000000\n 1\n \n \n 32\n -4.012727\n 1.165287\n -0.000000\n 1\n \n \n 33\n -7.304437\n -3.785613\n 0.000000\n 1\n \n \n 34\n -4.889007\n -4.328183\n 0.000000\n 1\n \n \n 35\n -2.560117\n -3.589073\n 0.000000\n 1\n \n \n 36\n -1.700417\n 1.906127\n -0.000000\n 1\n \n \n 37\n 0.560833\n 2.682967\n -0.000000\n 1\n \n \n 38\n -0.614077\n -3.986103\n 0.000000\n 1\n \n \n 39\n 1.799633\n -4.412123\n 0.000000\n 1\n \n \n 40\n 1.825583\n 4.190127\n -0.000000\n 1\n \n \n 41\n 3.452643\n 6.008497\n -0.000000\n 1\n \n \n 42\n 3.406203\n -2.570763\n 0.000000\n 1\n \n \n 43\n 4.653763\n -1.091443\n 0.000000\n 1\n \n \n 44\n 6.685073\n 3.169337\n -0.000000\n 1\n \n \n 45\n 6.217763\n 0.769577\n -0.000000\n 1\n \n \n 46\n 5.900033\n 5.525277\n -0.000000\n 1\n \n \n \n \n 25.0\n 0.0954\n A\"\n \n \n 34.0\n 0.0318\n A\"\n \n \n 64.0\n 0.4852\n A\"\n \n \n 74.0\n 0.0031\n A\"\n \n \n 98.0\n 0.1758\n A'\n \n \n 125.0\n 0.0715\n A\"\n \n \n 155.0\n 0.0824\n A\"\n \n \n 177.0\n 0.0091\n A'\n \n \n 179.0\n 0.4329\n A\"\n \n \n 192.0\n 1.079\n A\"\n \n \n 243.0\n 0.0128\n A'\n \n \n 250.0\n 1.37\n A\"\n \n \n 274.0\n 1.186\n A\"\n \n \n 297.0\n 0.0214\n A'\n \n \n 312.0\n 0.6066\n A'\n \n \n 328.0\n 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830.0\n 1.407\n A'\n \n \n 841.0\n 1.224\n A\"\n \n \n 857.0\n 2.262\n A\"\n \n \n 864.0\n 3.685\n A\"\n \n \n 876.0\n 54.51\n A\"\n \n \n 878.0\n 3.481\n A'\n \n \n 885.0\n 22.62\n A\"\n \n \n 888.0\n 0.6419\n A'\n \n \n 899.0\n 2.277\n A\"\n \n \n 911.0\n 1.278\n A'\n \n \n 936.0\n 1.381\n A\"\n \n \n 946.0\n 0.1255\n A\"\n \n \n 948.0\n 8.153\n A\"\n \n \n 963.0\n 1.06\n A\"\n \n \n 981.0\n 0.0762\n A\"\n \n \n 982.0\n 0.0\n A\"\n \n \n 995.0\n 0.0321\n A'\n \n \n 1011.0\n 2.446\n A'\n \n \n 1033.0\n 4.838\n A'\n \n \n 1063.0\n 0.9393\n A'\n \n \n 1073.0\n 1.126\n A'\n \n \n 1115.0\n 1.884\n A'\n \n \n 1125.0\n 2.522\n A'\n \n \n 1135.0\n 0.713\n A'\n \n \n 1155.0\n 0.111\n A'\n \n \n 1158.0\n 1.069\n A'\n \n \n 1169.0\n 2.305\n A'\n \n \n 1176.0\n 2.852\n A'\n \n \n 1183.0\n 0.4892\n A'\n \n \n 1194.0\n 3.2\n A'\n \n \n 1203.0\n 0.6477\n A'\n \n \n 1212.0\n 4.461\n A'\n \n \n 1235.0\n 4.348\n A'\n \n \n 1238.0\n 3.732\n A'\n \n \n 1256.0\n 1.117\n A'\n \n \n 1258.0\n 5.92\n A'\n \n 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23.84\n A'\n \n \n 3068.0\n 31.39\n A'\n \n \n 3071.0\n 3.623\n A'\n \n \n 3075.0\n 33.07\n A'\n \n \n 3082.0\n 29.99\n A'\n \n \n 3083.0\n 68.79\n A'\n \n \n 3089.0\n 3.67\n A'\n \n \n 3096.0\n 19.92\n A'\n \n \n 3097.0\n 27.95\n A'\n \n \n 3109.0\n 39.72\n A'\n \n \n \n \n\n"},{"idBenzenoid":106,"inchi":"1S/C38H22/c1-3-9-26-23(7-1)15-17-29-28(26)19-21-33-30(29)20-22-34-35-18-16-25-14-13-24-8-2-4-10-27(24)36(25)38(35)32-12-6-5-11-31(32)37(33)34/h1-22H","smiles":"c1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccc4ccc5ccccc5c4c3c3ccccc3c21","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][=C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]","label":"4-10-12-13-18-20-21-28-29","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -3_2 -4_3\ne -3_2 -2_3\ne -4_3 -4_4\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -4_4 -3_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -6_8\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -9_9\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -7_10 -8_11\ne -7_10 -6_11\ne -8_11 -9_10\ne -9_10 -9_9\ne -5_10 -6_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -8_8 -7_9 -7_10 -8_11 -9_10 -9_9 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \n","geometry":"C 2.364024 3.244023 -0.834077 \nC 1.051129 3.473831 -0.383847 \nC 2.862511 1.952534 -0.835256 \nC 0.224764 2.396239 -0.109167 \nC 5.774641 1.955276 1.775099 \nC 4.785584 1.159890 1.221516 \nC 7.133613 1.735054 1.458802 \nC 5.093517 0.102749 0.320398 \nC 2.073531 0.839810 -0.438314 \nC 7.475312 0.672461 0.643429 \nC 6.482024 -0.183776 0.098330 \nC 6.860276 -1.383958 -0.587590 \nC 4.077956 -0.779740 -0.257458 \nC 5.916794 -2.314964 -0.910096 \nC 0.666109 1.049897 -0.251285 \nC 2.650795 -0.500402 -0.314823 \nC -0.240846 -0.094704 -0.163456 \nC 4.520573 -2.060613 -0.702213 \nC 1.754541 -1.597276 -0.315325 \nC 3.572418 -3.100224 -0.909813 \nC -2.384116 1.133892 -0.756740 \nC -3.752469 1.228215 -0.748562 \nC -1.693021 0.010934 -0.197075 \nC -4.575063 0.225597 -0.156914 \nC 0.327866 -1.387286 -0.091655 \nC -2.500254 -1.095663 0.216924 \nC 2.247570 -2.901693 -0.620724 \nC -0.508241 -2.490527 0.249950 \nC -6.019522 0.368657 -0.065703 \nC -3.943045 -0.959740 0.307084 \nC -6.709786 1.536697 -0.486025 \nC -6.793034 -0.705074 0.478463 \nC -8.088318 1.633875 -0.387764 \nC -1.851826 -2.337035 0.473039 \nC 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0.672461\n 0.643429\n 6\n \n \n 11\n 6.482024\n -0.183776\n 0.098330\n 6\n \n \n 12\n 6.860276\n -1.383958\n -0.587590\n 6\n \n \n 13\n 4.077956\n -0.779740\n -0.257458\n 6\n \n \n 14\n 5.916794\n -2.314964\n -0.910096\n 6\n \n \n 15\n 0.666109\n 1.049897\n -0.251285\n 6\n \n \n 16\n 2.650795\n -0.500402\n -0.314823\n 6\n \n \n 17\n -0.240846\n -0.094704\n -0.163456\n 6\n \n \n 18\n 4.520573\n -2.060613\n -0.702213\n 6\n \n \n 19\n 1.754541\n -1.597276\n -0.315325\n 6\n \n \n 20\n 3.572418\n -3.100224\n -0.909813\n 6\n \n \n 21\n -2.384116\n 1.133892\n -0.756740\n 6\n \n \n 22\n -3.752469\n 1.228215\n -0.748562\n 6\n \n \n 23\n -1.693021\n 0.010934\n -0.197075\n 6\n \n \n 24\n -4.575063\n 0.225597\n -0.156914\n 6\n \n \n 25\n 0.327866\n -1.387286\n -0.091655\n 6\n \n \n 26\n -2.500254\n -1.095663\n 0.216924\n 6\n \n \n 27\n 2.247570\n -2.901693\n -0.620724\n 6\n \n \n 28\n -0.508241\n -2.490527\n 0.249950\n 6\n \n \n 29\n -6.019522\n 0.368657\n -0.065703\n 6\n \n \n 30\n -3.943045\n 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0.1598\n A\n \n \n 1071.0\n 0.4354\n A\n \n \n 1090.0\n 1.395\n A\n \n \n 1125.0\n 1.482\n A\n \n \n 1137.0\n 1.285\n A\n \n \n 1146.0\n 2.447\n A\n \n \n 1155.0\n 0.3465\n A\n \n \n 1156.0\n 2.985\n A\n \n \n 1160.0\n 0.1284\n A\n \n \n 1166.0\n 0.0191\n A\n \n \n 1168.0\n 0.1902\n A\n \n \n 1181.0\n 2.468\n A\n \n \n 1182.0\n 1.914\n A\n \n \n 1194.0\n 0.5922\n A\n \n \n 1202.0\n 1.641\n A\n \n \n 1216.0\n 8.083\n A\n \n \n 1217.0\n 0.9392\n A\n \n \n 1222.0\n 1.003\n A\n \n \n 1231.0\n 4.333\n A\n \n \n 1239.0\n 1.268\n A\n \n \n 1256.0\n 7.9\n A\n \n \n 1262.0\n 4.498\n A\n \n \n 1275.0\n 2.332\n A\n \n \n 1286.0\n 4.197\n A\n \n \n 1291.0\n 1.025\n A\n \n \n 1301.0\n 0.936\n A\n \n \n 1316.0\n 2.389\n A\n \n \n 1327.0\n 4.005\n A\n \n \n 1331.0\n 1.953\n A\n \n \n 1337.0\n 0.4983\n A\n \n \n 1350.0\n 1.195\n A\n \n \n 1353.0\n 3.078\n A\n \n \n 1358.0\n 0.983\n A\n \n \n 1372.0\n 1.104\n A\n \n \n 1392.0\n 0.6168\n A\n \n \n 1402.0\n 11.03\n A\n \n \n 1412.0\n 7.068\n A\n \n \n 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\n 3102.0\n 5.082\n A\n \n \n 3111.0\n 46.1\n A\n \n \n 3112.0\n 5.62\n A\n \n \n 3112.0\n 5.942\n A\n \n \n 3116.0\n 7.895\n A\n \n \n 3125.0\n 10.96\n A\n \n \n \n \n\n"},{"idBenzenoid":107,"inchi":"1S/C32H18/c1-2-8-23-19(6-1)12-13-21-16-22-17-30-25-10-4-3-9-24(25)26-11-5-7-20-14-15-27(32(30)31(20)26)29(22)18-28(21)23/h1-18H","smiles":"c1ccc2c(c1)ccc1cc3cc4c5ccccc5c5cccc6ccc(c3cc12)c4c65","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][C][=Branch1][=N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][O][C][Ring2][Ring1][Ring1][=C][Ring1][=Branch2][Ring1][=N]","label":"1-9-10-19-20-30-40-49","nbHexagons":8,"nbCarbons":32,"nbHydrogens":18,"irregularity":0.6111,"graphFile":"p DIMACS 32 39 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 1_9 1_10\ne 4_8 3_9\ne 4_8 5_9\ne 3_9 3_10\ne 5_9 5_10\ne 1_10 2_11\ne 3_10 2_11\ne 3_10 4_11\ne 5_10 4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 2_8 3_9 3_10 2_11 1_10 1_9 \nh 4_8 5_9 5_10 4_11 3_10 3_9 \n","geometry":"C -2.547861 4.926257 0.000000 \nC -1.483431 4.016357 0.000000 \nC -3.885831 4.501937 0.000000 \nC -0.078671 4.457887 0.000000 \nC -1.780621 2.614327 0.000000 \nC 0.262519 5.830057 0.000000 \nC 0.969069 3.495187 0.000000 \nC 1.583919 6.256127 0.000000 \nC -4.187361 3.150907 0.000000 \nC -3.149771 2.191267 0.000000 \nC -3.439801 0.793847 0.000000 \nC -0.731981 1.628917 0.000000 \nC -2.437841 -0.136083 0.000000 \nC 2.306639 3.954387 0.000000 \nC 0.653589 2.055007 0.000000 \nC 2.617249 5.307557 0.000000 \nC -1.058171 0.243387 0.000000 \nC 1.642189 1.090297 -0.000000 \nC -0.003281 -0.754023 -0.000000 \nC 1.360209 -0.302673 -0.000000 \nC -0.244041 -2.142023 -0.000000 \nC 2.397959 -1.254023 -0.000000 \nC 0.782469 -3.093793 -0.000000 \nC 2.147539 -2.626823 -0.000000 \nC 0.529199 -4.538333 -0.000000 \nC 3.228459 -3.581073 -0.000000 \nC -0.772631 -5.093603 -0.000000 \nC -0.975871 -6.467763 -0.000000 \nC 1.639969 -5.438673 -0.000000 \nC 0.122149 -7.349003 -0.000000 \nC 2.986289 -4.919003 -0.000000 \nC 1.409949 -6.834573 -0.000000 \nH -2.354561 5.991207 0.000000 \nH -4.680371 5.241067 0.000000 \nH -0.517861 6.580337 0.000000 \nH 1.812049 7.317017 0.000000 \nH -5.218771 2.811407 0.000000 \nH -4.479521 0.480217 0.000000 \nH -2.703201 -1.185483 0.000000 \nH 3.122189 3.242537 0.000000 \nH 3.654749 5.625597 0.000000 \nH 2.688329 1.370867 -0.000000 \nH -1.266831 -2.490613 -0.000000 \nH 3.427649 -0.905463 -0.000000 \nH 4.245939 -3.201163 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1414.0\n 3.483\n A'\n \n \n 1418.0\n 3.13\n A'\n \n \n 1433.0\n 4.585\n A'\n \n \n 1448.0\n 11.45\n A'\n \n \n 1455.0\n 0.8036\n A'\n \n \n 1462.0\n 2.623\n A'\n \n \n 1467.0\n 42.16\n A'\n \n \n 1490.0\n 5.631\n A'\n \n \n 1497.0\n 5.411\n A'\n \n \n 1533.0\n 4.491\n A'\n \n \n 1539.0\n 0.8675\n A'\n \n \n 1549.0\n 0.0172\n A'\n \n \n 1565.0\n 2.201\n A'\n \n \n 1578.0\n 5.187\n A'\n \n \n 1581.0\n 3.684\n A'\n \n \n 1588.0\n 0.2962\n A'\n \n \n 1595.0\n 2.345\n A'\n \n \n 1598.0\n 0.5621\n A'\n \n \n 1604.0\n 1.519\n A'\n \n \n 3046.0\n 6.291\n A'\n \n \n 3048.0\n 7.568\n A'\n \n \n 3050.0\n 4.495\n A'\n \n \n 3053.0\n 2.213\n A'\n \n \n 3056.0\n 8.997\n A'\n \n \n 3058.0\n 0.5987\n A'\n \n \n 3060.0\n 6.022\n A'\n \n \n 3070.0\n 45.52\n A'\n \n \n 3071.0\n 54.9\n A'\n \n \n 3073.0\n 34.39\n A'\n \n \n 3076.0\n 46.6\n A'\n \n \n 3080.0\n 0.0252\n A'\n \n \n 3087.0\n 36.18\n A'\n \n \n 3090.0\n 1.609\n A'\n \n \n 3093.0\n 1.901\n A'\n \n \n 3101.0\n 27.17\n A'\n \n \n 3107.0\n 50.04\n A'\n \n \n 3117.0\n 19.68\n A'\n \n \n \n \n\n"},{"idBenzenoid":108,"inchi":"1S/C38H26/c1-2-9-25-18-28-21-30-22-36-26(19-29(30)20-27(28)17-24(25)8-1)14-16-35-33-12-6-5-11-32(33)34-15-13-23-7-3-4-10-31(23)37(34)38(35)36/h1-4,7-10,13-22H,5-6,11-12H2","smiles":"c1ccc2cc3cc4cc5c(ccc6c7c(c8ccc9ccccc9c8c65)CCCC7)cc4cc3cc2c1","selfies":"[C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][=C][Ring2][Ring1][C][C][C][C][C][Ring1][P][=C][C][Ring2][Ring1][#Branch2][=C][C][Ring2][Ring1][=C][=C][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1]","label":"2-11-18-20-27-29-37-38-46","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 5_2 4_3\ne 5_2 6_3\ne 4_3 4_4\ne 6_3 6_4\ne -4_4 -5_5\ne -4_4 -3_5\ne -5_5 -6_4\ne -5_5 -5_6\ne -6_4 -7_5\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 6_4 5_5\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -7_6 -7_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 5_2 6_3 6_4 5_5 4_4 4_3 \nh -6_4 -5_5 -5_6 -6_7 -7_6 -7_5 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \n","geometry":"C 0.677110 -4.245282 -1.836250 \nC 0.463830 -2.928710 -2.306442 \nC -0.163308 -4.764142 -0.870918 \nC -0.534882 -2.139462 -1.763951 \nC -1.221676 -3.986626 -0.327764 \nC -1.379807 -2.617444 -0.721268 \nC -2.184618 -4.571952 0.547614 \nC -2.461409 -1.826009 -0.141125 \nC -3.312519 -3.882718 0.897813 \nC -3.510811 -2.515771 0.517219 \nC -4.789074 -1.851661 0.743092 \nC -2.560687 -0.375238 -0.273784 \nC -5.881776 -2.508706 1.363427 \nC -7.130459 -1.915192 1.453678 \nC -4.985848 -0.530659 0.234597 \nC -7.334848 -0.630516 0.916997 \nC 4.678842 1.022412 0.847349 \nC 5.784222 1.868125 0.774662 \nC 3.391338 1.433060 0.423904 \nC 7.094254 1.458666 1.203249 \nC 5.616591 3.216728 0.247260 \nC 8.163958 2.311067 1.120474 \nC 2.271224 0.583414 0.493768 \nC 1.000125 0.995739 0.065464 \nC 3.223467 2.783328 -0.104942 \nC -0.125011 0.128792 0.112820 \nC -1.386985 0.511355 -0.329587 \nC 0.832265 2.345595 -0.454332 \nC -3.836724 0.220654 -0.250487 \nC -1.565865 1.898657 -0.742756 \nC -6.280286 0.043972 0.323954 \nC -3.976802 1.597642 -0.667982 \nC 6.769622 4.073301 0.180738 \nC 4.354647 3.632700 -0.173478 \nC 7.999045 3.638250 0.601443 \nC 1.945243 3.196449 -0.525609 \nC -0.473694 2.753516 -0.827118 \nC -2.902155 2.376311 -0.966748 \nH 1.474747 -4.850181 -2.255237 \nH 1.081340 -2.535570 -3.107669 \nH -0.050288 -5.790788 -0.533975 \nH -0.687828 -1.143532 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1.993 6.273 0.5705 2.272 2.644 8.196 6.098 6.599 3.445 3.396 1.865 4.293 1.678 1.805 0.8223 5.408 3.896 1.46 0.7885 2.62 5.923 45.2 1.41 13.71 3.085 23.98 34.05 7.563 22.07 0.6247 13.78 1.321 40.95 2.444 12.99 0.1222 3.954 0.465 1.915 0.8433 1.361 0.932 2.039 16.31 1.885 46.3 12.63 21.96 3.544 2.764 2.716 5.751 5.245 0.0091 0.0009 1.041 2.623 0.5375 3.766 5.244 1.319 0.4663 4.323 1.227 1.407 1.359 0.3341 0.3974 0.1591 1.974 0.2522 0.5834 1.033 2.675 0.0365 0.7734 3.42 9.322 1.937 2.755 3.916 9.618 3.051 1.396 0.6785 3.41 9.306 14.11 1.325 1.284 0.2409 1.394 0.1359 3.336 1.673 0.7479 5.655 3.659 2.242 2.808 12.03 1.986 6.682 6.211 1.574 0.6034 1.003 0.3176 4.831 0.0732 0.9099 0.205 2.55 0.9423 2.91 1.727 4.057 5.765 2.325 0.5117 4.562 0.2417 41.47 1.737 1.617 4.239 10.96 4.23 15.42 20.69 38.46 43.95 36.62 77.79 0.976 2.909 4.248 58.22 41.45 7.006","zeroPointEnergy":0.480058,"finalEnergy":-1461.027582,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H26/c1-2-9-25-18-28-21-30-22-36-26(19-29(30)20-27(28)17-24(25)8-1)14-16-35-33-12-6-5-11-32(33)34-15-13-23-7-3-4-10-31(23)37(34)38(35)36/h1-4,7-10,13-22H,5-6,11-12H2\n \n 478.5828\n -1461.027582\n 0.480058\n C38H22\n 0\n C1\n B3LYP\n 6\n 4\n 0\n 12\n 0\n \n \n 1\n 0.677110\n -4.245282\n -1.836250\n 6\n \n \n 2\n 0.463830\n -2.928710\n -2.306442\n 6\n \n \n 3\n -0.163308\n -4.764142\n -0.870918\n 6\n \n \n 4\n -0.534882\n -2.139462\n -1.763951\n 6\n \n \n 5\n -1.221676\n -3.986626\n -0.327764\n 6\n \n \n 6\n -1.379807\n -2.617444\n -0.721268\n 6\n \n \n 7\n -2.184618\n -4.571952\n 0.547614\n 6\n \n \n 8\n -2.461409\n -1.826009\n -0.141125\n 6\n \n \n 9\n -3.312519\n -3.882718\n 0.897813\n 6\n \n \n 10\n -3.510811\n -2.515771\n 0.517219\n 6\n \n \n 11\n -4.789074\n -1.851661\n 0.743092\n 6\n \n \n 12\n -2.560687\n -0.375238\n -0.273784\n 6\n \n \n 13\n -5.881776\n -2.508706\n 1.363427\n 6\n \n \n 14\n -7.130459\n -1.915192\n 1.453678\n 6\n \n \n 15\n -4.985848\n -0.530659\n 0.234597\n 6\n \n \n 16\n -7.334848\n -0.630516\n 0.916997\n 6\n \n \n 17\n 4.678842\n 1.022412\n 0.847349\n 6\n \n \n 18\n 5.784222\n 1.868125\n 0.774662\n 6\n \n \n 19\n 3.391338\n 1.433060\n 0.423904\n 6\n \n \n 20\n 7.094254\n 1.458666\n 1.203249\n 6\n \n \n 21\n 5.616591\n 3.216728\n 0.247260\n 6\n \n \n 22\n 8.163958\n 2.311067\n 1.120474\n 6\n \n \n 23\n 2.271224\n 0.583414\n 0.493768\n 6\n \n \n 24\n 1.000125\n 0.995739\n 0.065464\n 6\n \n \n 25\n 3.223467\n 2.783328\n -0.104942\n 6\n \n \n 26\n -0.125011\n 0.128792\n 0.112820\n 6\n \n \n 27\n -1.386985\n 0.511355\n -0.329587\n 6\n \n \n 28\n 0.832265\n 2.345595\n -0.454332\n 6\n \n \n 29\n -3.836724\n 0.220654\n -0.250487\n 6\n \n \n 30\n -1.565865\n 1.898657\n -0.742756\n 6\n \n \n 31\n -6.280286\n 0.043972\n 0.323954\n 6\n \n \n 32\n -3.976802\n 1.597642\n -0.667982\n 6\n \n \n 33\n 6.769622\n 4.073301\n 0.180738\n 6\n \n \n 34\n 4.354647\n 3.632700\n -0.173478\n 6\n \n \n 35\n 7.999045\n 3.638250\n 0.601443\n 6\n \n \n 36\n 1.945243\n 3.196449\n -0.525609\n 6\n \n \n 37\n -0.473694\n 2.753516\n -0.827118\n 6\n \n \n 38\n -2.902155\n 2.376311\n -0.966748\n 6\n \n \n 39\n 1.474747\n -4.850181\n -2.255237\n 1\n \n \n 40\n 1.081340\n -2.535570\n -3.107669\n 1\n \n \n 41\n -0.050288\n -5.790788\n -0.533975\n 1\n \n \n 42\n -0.687828\n -1.143532\n -2.155533\n 1\n \n \n 43\n 0.028697\n -0.865647\n 0.511349\n 1\n \n \n 44\n -2.044262\n -5.599595\n 0.869597\n 1\n \n \n 45\n -4.070158\n -4.388604\n 1.481754\n 1\n \n \n 46\n -5.755065\n -3.503971\n 1.769653\n 1\n \n \n 47\n -7.949119\n -2.444176\n 1.930747\n 1\n \n \n 48\n -8.313079\n -0.164238\n 0.974415\n 1\n \n \n 49\n 4.803120\n 0.016496\n 1.240490\n 1\n \n \n 50\n 7.216440\n 0.453174\n 1.596128\n 1\n \n \n 51\n 9.147283\n 1.988759\n 1.447734\n 1\n \n \n 52\n 2.396744\n -0.423945\n 0.882028\n 1\n \n \n 53\n -6.459096\n 1.039023\n -0.062306\n 1\n \n \n 54\n -4.968283\n 2.018353\n -0.771237\n 1\n \n \n 55\n 6.642565\n 5.078036\n -0.212540\n 1\n \n \n 56\n 4.229779\n 4.638473\n -0.566840\n 1\n \n \n 57\n 8.860712\n 4.295790\n 0.545499\n 1\n \n \n 58\n 1.817481\n 4.204360\n -0.912242\n 1\n \n \n 59\n -0.630896\n 3.781421\n -1.143921\n 1\n \n \n 60\n -3.037374\n 3.396716\n -1.312875\n 1\n \n \n \n \n 18.0\n 0.0674\n A\n \n \n 35.0\n 0.0327\n A\n \n \n 47.0\n 0.0661\n A\n \n \n 48.0\n 0.1217\n A\n \n \n 54.0\n 0.1752\n A\n \n \n 81.0\n 0.049\n A\n \n \n 96.0\n 0.3411\n A\n \n \n 103.0\n 0.5665\n A\n \n \n 118.0\n 0.0348\n A\n \n \n 145.0\n 0.2549\n A\n \n \n 156.0\n 0.0951\n A\n \n \n 184.0\n 0.1457\n A\n \n \n 196.0\n 1.08\n A\n \n \n 199.0\n 0.6468\n A\n \n \n 215.0\n 0.9151\n A\n \n \n 243.0\n 0.6465\n A\n \n \n 266.0\n 0.1907\n A\n \n \n 274.0\n 0.7626\n A\n \n \n 301.0\n 0.2348\n A\n \n \n 307.0\n 0.6614\n A\n \n \n 327.0\n 0.4038\n A\n \n \n 350.0\n 0.3812\n A\n \n \n 357.0\n 0.5253\n A\n \n \n 368.0\n 0.518\n A\n \n \n 382.0\n 0.3448\n A\n \n \n 391.0\n 1.228\n A\n \n \n 427.0\n 1.327\n A\n \n \n 433.0\n 1.65\n A\n \n \n 456.0\n 7.659\n A\n \n \n 463.0\n 15.7\n A\n \n \n 465.0\n 0.6644\n A\n \n \n 467.0\n 0.6727\n A\n \n \n 471.0\n 1.283\n A\n \n \n 490.0\n 3.22\n A\n \n \n 506.0\n 1.993\n A\n \n \n 512.0\n 6.273\n A\n \n \n 519.0\n 0.5705\n A\n \n \n 531.0\n 2.272\n A\n \n \n 534.0\n 2.644\n A\n \n \n 541.0\n 8.196\n A\n \n \n 555.0\n 6.098\n A\n \n \n 578.0\n 6.599\n A\n \n \n 596.0\n 3.445\n A\n \n \n 600.0\n 3.396\n A\n \n \n 614.0\n 1.865\n A\n \n \n 619.0\n 4.293\n A\n \n \n 636.0\n 1.678\n A\n \n \n 640.0\n 1.805\n A\n \n \n 664.0\n 0.8223\n A\n \n \n 675.0\n 5.408\n A\n \n \n 694.0\n 3.896\n A\n \n \n 706.0\n 1.46\n A\n \n \n 714.0\n 0.7885\n A\n \n \n 725.0\n 2.62\n A\n \n \n 735.0\n 5.923\n A\n \n \n 739.0\n 45.2\n A\n \n \n 739.0\n 1.41\n A\n \n \n 746.0\n 13.71\n A\n \n \n 752.0\n 3.085\n A\n \n \n 755.0\n 23.98\n A\n \n \n 758.0\n 34.05\n A\n \n \n 758.0\n 7.563\n A\n \n \n 769.0\n 22.07\n A\n \n \n 785.0\n 0.6247\n A\n \n \n 792.0\n 13.78\n A\n \n \n 801.0\n 1.321\n A\n \n \n 815.0\n 40.95\n A\n \n \n 823.0\n 2.444\n A\n \n \n 831.0\n 12.99\n A\n \n \n 836.0\n 0.1222\n A\n \n \n 849.0\n 3.954\n A\n \n \n 856.0\n 0.465\n A\n \n \n 862.0\n 1.915\n A\n \n \n 865.0\n 0.8433\n A\n \n \n 869.0\n 1.361\n A\n \n \n 882.0\n 0.932\n A\n \n \n 889.0\n 2.039\n A\n \n \n 900.0\n 16.31\n A\n \n \n 913.0\n 1.885\n A\n \n \n 915.0\n 46.3\n A\n \n \n 926.0\n 12.63\n A\n \n \n 927.0\n 21.96\n A\n \n \n 936.0\n 3.544\n A\n \n \n 945.0\n 2.764\n A\n \n \n 955.0\n 2.716\n A\n \n \n 956.0\n 5.751\n A\n \n \n 959.0\n 5.245\n A\n \n \n 977.0\n 0.0091\n A\n \n \n 985.0\n 0.0009\n A\n \n \n 985.0\n 1.041\n A\n \n \n 995.0\n 2.623\n A\n \n \n 1007.0\n 0.5375\n A\n \n \n 1027.0\n 3.766\n A\n \n \n 1046.0\n 5.244\n A\n \n \n 1051.0\n 1.319\n A\n \n \n 1077.0\n 0.4663\n A\n \n \n 1113.0\n 4.323\n A\n \n \n 1128.0\n 1.227\n A\n \n \n 1133.0\n 1.407\n A\n \n \n 1136.0\n 1.359\n A\n \n \n 1156.0\n 0.3341\n A\n \n \n 1161.0\n 0.3974\n A\n \n \n 1161.0\n 0.1591\n A\n \n \n 1172.0\n 1.974\n A\n \n \n 1180.0\n 0.2522\n A\n \n \n 1187.0\n 0.5834\n A\n \n \n 1193.0\n 1.033\n A\n \n \n 1196.0\n 2.675\n A\n \n \n 1207.0\n 0.0365\n A\n \n \n 1216.0\n 0.7734\n A\n \n \n 1230.0\n 3.42\n A\n \n \n 1234.0\n 9.322\n A\n \n \n 1252.0\n 1.937\n A\n \n \n 1255.0\n 2.755\n A\n \n \n 1271.0\n 3.916\n A\n \n \n 1274.0\n 9.618\n A\n \n \n 1284.0\n 3.051\n A\n \n \n 1293.0\n 1.396\n A\n \n \n 1299.0\n 0.6785\n A\n \n \n 1312.0\n 3.41\n A\n \n \n 1314.0\n 9.306\n A\n \n \n 1327.0\n 14.11\n A\n \n \n 1334.0\n 1.325\n A\n \n \n 1344.0\n 1.284\n A\n \n \n 1354.0\n 0.2409\n A\n \n \n 1361.0\n 1.394\n A\n \n \n 1370.0\n 0.1359\n A\n \n \n 1377.0\n 3.336\n A\n \n \n 1386.0\n 1.673\n A\n \n \n 1389.0\n 0.7479\n A\n \n \n 1409.0\n 5.655\n A\n \n \n 1417.0\n 3.659\n A\n \n \n 1419.0\n 2.242\n A\n \n \n 1433.0\n 2.808\n A\n \n \n 1443.0\n 12.03\n A\n \n \n 1445.0\n 1.986\n A\n \n \n 1468.0\n 6.682\n A\n \n \n 1486.0\n 6.211\n A\n \n \n 1490.0\n 1.574\n A\n \n \n 1500.0\n 0.6034\n A\n \n \n 1504.0\n 1.003\n A\n \n \n 1521.0\n 0.3176\n A\n \n \n 1523.0\n 4.831\n A\n \n \n 1540.0\n 0.0732\n A\n \n \n 1542.0\n 0.9099\n A\n \n \n 1576.0\n 0.205\n A\n \n \n 1581.0\n 2.55\n A\n \n \n 1582.0\n 0.9423\n A\n \n \n 1588.0\n 2.91\n A\n \n \n 1594.0\n 1.727\n A\n \n \n 1598.0\n 4.057\n A\n \n \n 1612.0\n 5.765\n A\n \n \n 3044.0\n 2.325\n A\n \n \n 3046.0\n 0.5117\n A\n \n \n 3047.0\n 4.562\n A\n \n \n 3049.0\n 0.2417\n A\n \n \n 3049.0\n 41.47\n A\n \n \n 3049.0\n 1.737\n A\n \n \n 3051.0\n 1.617\n A\n \n \n 3053.0\n 4.239\n A\n \n \n 3056.0\n 10.96\n A\n \n \n 3057.0\n 4.23\n A\n \n \n 3058.0\n 15.42\n A\n \n \n 3064.0\n 20.69\n A\n \n \n 3068.0\n 38.46\n A\n \n \n 3073.0\n 43.95\n A\n \n \n 3080.0\n 36.62\n A\n \n \n 3083.0\n 77.79\n A\n \n \n 3089.0\n 0.976\n A\n \n \n 3093.0\n 2.909\n A\n \n \n 3097.0\n 4.248\n A\n \n \n 3109.0\n 58.22\n A\n \n \n 3111.0\n 41.45\n A\n \n \n 3115.0\n 7.006\n A\n \n \n \n \n\n"},{"idBenzenoid":109,"inchi":"1S/C38H22/c1-3-9-28-23(7-1)13-14-25-15-16-26-21-27-18-20-33-32-19-17-24-8-2-4-10-29(24)37(32)30-11-5-6-12-31(30)38(33)35(27)22-34(26)36(25)28/h1-22H","smiles":"c1ccc2c(c1)ccc1ccc3cc4ccc5c6ccc7ccccc7c6c6ccccc6c5c4cc3c12","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1]","label":"1-2-9-10-18-20-27-37-38","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_1 4_0\ne 3_2 2_3\ne 3_2 4_3\ne 4_0 5_1\ne 5_1 5_2\ne 5_2 4_3\ne 5_2 6_3\ne 4_3 4_4\ne 6_3 6_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 1_5 1_6\ne 4_4 3_5\ne 4_4 5_5\ne 3_5 3_6\ne 6_4 5_5\ne 5_5 5_6\ne -3_6 -4_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 0_7\ne 1_6 0_7\ne 3_6 4_7\ne 5_6 4_7\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh 4_0 5_1 5_2 4_3 3_2 3_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 5_2 6_3 6_4 5_5 4_4 4_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 4_4 5_5 5_6 4_7 3_6 3_5 \n","geometry":"C -2.097126 3.012416 0.376559 \nC -2.140804 1.586149 0.187433 \nC -0.937820 3.655515 0.690727 \nC -3.396865 0.941423 -0.169054 \nC -0.976718 0.823375 0.421984 \nC -4.478972 1.730257 -0.684502 \nC -3.544736 -0.463878 -0.083222 \nC -5.673172 1.167711 -1.034754 \nC 0.307471 2.950739 0.679035 \nC 0.314048 1.522439 0.484528 \nC 1.519668 3.646856 0.715465 \nC 1.562406 0.908665 0.229766 \nC -1.124595 -0.618526 0.552719 \nC 2.751229 3.023192 0.491492 \nC 2.796803 1.597271 0.251853 \nC 3.935608 3.820560 0.352288 \nC 4.093950 0.984644 -0.071620 \nC 5.083265 3.265338 -0.120636 \nC 5.177825 1.854411 -0.374363 \nC 6.390223 1.346341 -0.938008 \nC 4.358541 -0.448754 -0.120967 \nC 6.555241 0.012657 -1.180203 \nC -4.889320 -1.024010 -0.208701 \nC -2.352386 -1.262121 0.174044 \nC -5.936245 -0.206544 -0.756225 \nC -5.275820 -2.306542 0.279961 \nC -7.235815 -0.743553 -0.949663 \nC -0.104989 -1.432169 1.118412 \nC -2.323023 -2.677828 0.022315 \nC -0.169895 -2.814526 1.098488 \nC 3.537389 -1.433119 0.497232 \nC 5.566949 -0.921980 -0.745716 \nC 3.813479 -2.786945 0.401474 \nC 5.808525 -2.316447 -0.860887 \nC -6.562333 -2.794874 0.115917 \nC -7.546538 -2.026821 -0.542353 \nC -1.253141 -3.442529 0.456142 \nC 4.939635 -3.242363 -0.316842 \nH -3.018279 3.578834 0.339703 \nH -0.931504 4.723215 0.888259 \nH -4.324826 2.785554 -0.866979 \nH -6.457285 1.770782 -1.482788 \nH 1.496878 4.727511 0.830923 \nH 1.556630 -0.114430 -0.108334 \nH 3.872378 4.883468 0.564917 \nH 5.961952 3.876326 -0.304651 \nH 7.170726 2.056377 -1.194892 \nH 7.458598 -0.362554 -1.651634 \nH -4.573570 -2.896838 0.850191 \nH -7.995003 -0.107846 -1.396577 \nH 0.723483 -0.947723 1.614599 \nH -3.146889 -3.171677 -0.471766 \nH 0.617950 -3.404661 1.554914 \nH 2.706871 -1.120155 1.109276 \nH 3.165577 -3.501811 0.898276 \nH 6.715147 -2.641406 -1.363564 \nH -6.818431 -3.769831 0.518526 \nH -8.545693 -2.425027 -0.685636 \nH -1.265817 -4.519257 0.321959 \nH 5.139164 -4.305280 -0.404838 \n","weight":478.5828,"diameter":7,"frequencies":"14.0 23.0 42.0 52.0 82.0 91.0 96.0 109.0 137.0 147.0 169.0 188.0 194.0 207.0 222.0 242.0 265.0 281.0 297.0 316.0 334.0 341.0 366.0 384.0 395.0 411.0 416.0 418.0 437.0 450.0 469.0 489.0 499.0 501.0 512.0 519.0 532.0 535.0 543.0 562.0 578.0 582.0 596.0 600.0 609.0 619.0 629.0 643.0 659.0 664.0 680.0 699.0 708.0 719.0 732.0 736.0 744.0 750.0 754.0 761.0 783.0 788.0 791.0 795.0 803.0 804.0 809.0 820.0 828.0 837.0 848.0 864.0 869.0 879.0 886.0 897.0 926.0 933.0 945.0 949.0 956.0 959.0 962.0 964.0 966.0 971.0 976.0 979.0 996.0 1004.0 1011.0 1033.0 1043.0 1057.0 1060.0 1081.0 1102.0 1118.0 1136.0 1147.0 1151.0 1155.0 1158.0 1161.0 1170.0 1173.0 1191.0 1193.0 1197.0 1205.0 1214.0 1217.0 1231.0 1251.0 1252.0 1257.0 1276.0 1297.0 1301.0 1310.0 1316.0 1331.0 1335.0 1336.0 1343.0 1350.0 1361.0 1369.0 1386.0 1406.0 1413.0 1417.0 1420.0 1425.0 1435.0 1451.0 1471.0 1478.0 1488.0 1493.0 1500.0 1519.0 1527.0 1538.0 1570.0 1579.0 1580.0 1583.0 1589.0 1590.0 1601.0 1612.0 3045.0 3049.0 3050.0 3050.0 3051.0 3057.0 3059.0 3060.0 3062.0 3064.0 3071.0 3072.0 3077.0 3081.0 3082.0 3093.0 3110.0 3112.0 3116.0 3127.0 3139.0 3154.0","intensities":"0.0348 0.0659 0.0465 0.1008 0.1158 0.2575 0.0189 1.25 0.2042 1.465 0.4794 0.1105 0.3313 0.6115 0.2207 0.3182 0.3402 1.403 0.5341 1.678 3.896 1.126 0.6044 1.79 0.2477 2.057 5.713 1.873 0.3874 2.045 0.8592 12.74 1.901 0.724 2.567 1.79 2.479 1.186 3.895 7.343 6.643 4.018 5.251 10.79 5.453 2.532 10.56 4.18 19.18 5.676 7.676 0.5174 2.772 3.993 5.599 0.8858 39.15 22.0 19.18 8.796 49.92 2.03 11.44 6.403 1.148 42.29 0.7738 6.652 10.48 37.92 12.91 8.34 0.3123 1.665 0.6538 47.32 0.1771 12.34 8.172 0.8156 0.3904 0.8729 2.578 1.554 0.5938 1.149 1.773 0.8975 0.3239 1.587 2.509 2.389 3.087 2.05 0.4967 0.9892 1.45 1.106 3.217 1.911 4.442 2.263 0.2397 1.26 0.6028 0.3431 4.108 2.347 0.0432 1.49 3.598 9.43 2.874 2.479 0.1645 0.5134 1.34 3.016 0.518 0.8078 0.8785 4.463 4.729 3.992 2.933 0.5549 4.882 0.2941 15.14 5.689 0.2107 1.758 6.011 1.143 0.3019 0.4702 5.42 7.875 3.841 6.66 19.06 5.083 3.825 0.6002 3.164 2.062 1.089 8.952 2.356 0.6349 2.55 3.86 11.42 3.838 2.078 5.294 0.4246 7.452 20.17 8.431 22.59 16.87 22.07 85.16 19.08 59.31 45.29 1.844 34.05 5.65 13.06 10.53 2.652 2.739","zeroPointEnergy":0.481937,"finalEnergy":-1461.03124,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H22/c1-3-9-28-23(7-1)13-14-25-15-16-26-21-27-18-20-33-32-19-17-24-8-2-4-10-29(24)37(32)30-11-5-6-12-31(30)38(33)35(27)22-34(26)36(25)28/h1-22H\n \n 478.5828\n -1461.031240\n 0.481937\n C38H22\n 0\n C1\n B3LYP\n 2\n 8\n 0\n 12\n 0\n \n \n 1\n -2.097126\n 3.012416\n 0.376559\n 6\n \n \n 2\n -2.140804\n 1.586149\n 0.187433\n 6\n \n \n 3\n -0.937820\n 3.655515\n 0.690727\n 6\n \n \n 4\n -3.396865\n 0.941423\n -0.169054\n 6\n \n \n 5\n -0.976718\n 0.823375\n 0.421984\n 6\n \n \n 6\n -4.478972\n 1.730257\n -0.684502\n 6\n \n \n 7\n -3.544736\n -0.463878\n -0.083222\n 6\n \n \n 8\n -5.673172\n 1.167711\n -1.034754\n 6\n \n \n 9\n 0.307471\n 2.950739\n 0.679035\n 6\n \n \n 10\n 0.314048\n 1.522439\n 0.484528\n 6\n \n \n 11\n 1.519668\n 3.646856\n 0.715465\n 6\n \n \n 12\n 1.562406\n 0.908665\n 0.229766\n 6\n \n \n 13\n -1.124595\n -0.618526\n 0.552719\n 6\n \n \n 14\n 2.751229\n 3.023192\n 0.491492\n 6\n \n \n 15\n 2.796803\n 1.597271\n 0.251853\n 6\n \n \n 16\n 3.935608\n 3.820560\n 0.352288\n 6\n \n \n 17\n 4.093950\n 0.984644\n -0.071620\n 6\n \n \n 18\n 5.083265\n 3.265338\n -0.120636\n 6\n \n \n 19\n 5.177825\n 1.854411\n -0.374363\n 6\n \n \n 20\n 6.390223\n 1.346341\n -0.938008\n 6\n \n \n 21\n 4.358541\n -0.448754\n -0.120967\n 6\n \n \n 22\n 6.555241\n 0.012657\n -1.180203\n 6\n \n \n 23\n -4.889320\n -1.024010\n -0.208701\n 6\n \n \n 24\n -2.352386\n -1.262121\n 0.174044\n 6\n \n \n 25\n -5.936245\n -0.206544\n -0.756225\n 6\n \n \n 26\n -5.275820\n -2.306542\n 0.279961\n 6\n \n \n 27\n -7.235815\n -0.743553\n -0.949663\n 6\n \n \n 28\n -0.104989\n -1.432169\n 1.118412\n 6\n \n \n 29\n -2.323023\n -2.677828\n 0.022315\n 6\n \n \n 30\n -0.169895\n -2.814526\n 1.098488\n 6\n \n \n 31\n 3.537389\n -1.433119\n 0.497232\n 6\n \n \n 32\n 5.566949\n -0.921980\n -0.745716\n 6\n \n \n 33\n 3.813479\n -2.786945\n 0.401474\n 6\n \n \n 34\n 5.808525\n -2.316447\n -0.860887\n 6\n \n \n 35\n -6.562333\n -2.794874\n 0.115917\n 6\n \n \n 36\n -7.546538\n -2.026821\n -0.542353\n 6\n \n \n 37\n -1.253141\n -3.442529\n 0.456142\n 6\n \n \n 38\n 4.939635\n -3.242363\n -0.316842\n 6\n \n \n 39\n -3.018279\n 3.578834\n 0.339703\n 1\n \n \n 40\n -0.931504\n 4.723215\n 0.888259\n 1\n \n \n 41\n -4.324826\n 2.785554\n -0.866979\n 1\n \n \n 42\n -6.457285\n 1.770782\n -1.482788\n 1\n \n \n 43\n 1.496878\n 4.727511\n 0.830923\n 1\n \n \n 44\n 1.556630\n -0.114430\n -0.108334\n 1\n \n \n 45\n 3.872378\n 4.883468\n 0.564917\n 1\n \n \n 46\n 5.961952\n 3.876326\n -0.304651\n 1\n \n \n 47\n 7.170726\n 2.056377\n -1.194892\n 1\n \n \n 48\n 7.458598\n -0.362554\n -1.651634\n 1\n \n \n 49\n -4.573570\n -2.896838\n 0.850191\n 1\n \n \n 50\n -7.995003\n -0.107846\n -1.396577\n 1\n \n \n 51\n 0.723483\n -0.947723\n 1.614599\n 1\n \n \n 52\n -3.146889\n -3.171677\n -0.471766\n 1\n \n \n 53\n 0.617950\n -3.404661\n 1.554914\n 1\n \n \n 54\n 2.706871\n -1.120155\n 1.109276\n 1\n \n \n 55\n 3.165577\n -3.501811\n 0.898276\n 1\n \n \n 56\n 6.715147\n -2.641406\n 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\n \n 828.0\n 10.48\n A\n \n \n 837.0\n 37.92\n A\n \n \n 848.0\n 12.91\n A\n \n \n 864.0\n 8.34\n A\n \n \n 869.0\n 0.3123\n A\n \n \n 879.0\n 1.665\n A\n \n \n 886.0\n 0.6538\n A\n \n \n 897.0\n 47.32\n A\n \n \n 926.0\n 0.1771\n A\n \n \n 933.0\n 12.34\n A\n \n \n 945.0\n 8.172\n A\n \n \n 949.0\n 0.8156\n A\n \n \n 956.0\n 0.3904\n A\n \n \n 959.0\n 0.8729\n A\n \n \n 962.0\n 2.578\n A\n \n \n 964.0\n 1.554\n A\n \n \n 966.0\n 0.5938\n A\n \n \n 971.0\n 1.149\n A\n \n \n 976.0\n 1.773\n A\n \n \n 979.0\n 0.8975\n A\n \n \n 996.0\n 0.3239\n A\n \n \n 1004.0\n 1.587\n A\n \n \n 1011.0\n 2.509\n A\n \n \n 1033.0\n 2.389\n A\n \n \n 1043.0\n 3.087\n A\n \n \n 1057.0\n 2.05\n A\n \n \n 1060.0\n 0.4967\n A\n \n \n 1081.0\n 0.9892\n A\n \n \n 1102.0\n 1.45\n A\n \n \n 1118.0\n 1.106\n A\n \n \n 1136.0\n 3.217\n A\n \n \n 1147.0\n 1.911\n A\n \n \n 1151.0\n 4.442\n A\n \n \n 1155.0\n 2.263\n A\n \n \n 1158.0\n 0.2397\n A\n \n \n 1161.0\n 1.26\n A\n \n \n 1170.0\n 0.6028\n A\n \n \n 1173.0\n 0.3431\n A\n \n \n 1191.0\n 4.108\n A\n \n \n 1193.0\n 2.347\n A\n \n \n 1197.0\n 0.0432\n A\n \n \n 1205.0\n 1.49\n A\n \n \n 1214.0\n 3.598\n A\n \n \n 1217.0\n 9.43\n A\n \n \n 1231.0\n 2.874\n A\n \n \n 1251.0\n 2.479\n A\n \n \n 1252.0\n 0.1645\n A\n \n \n 1257.0\n 0.5134\n A\n \n \n 1276.0\n 1.34\n A\n \n \n 1297.0\n 3.016\n A\n \n \n 1301.0\n 0.518\n A\n \n \n 1310.0\n 0.8078\n A\n \n \n 1316.0\n 0.8785\n A\n \n \n 1331.0\n 4.463\n A\n \n \n 1335.0\n 4.729\n A\n \n \n 1336.0\n 3.992\n A\n \n \n 1343.0\n 2.933\n A\n \n \n 1350.0\n 0.5549\n A\n \n \n 1361.0\n 4.882\n A\n \n \n 1369.0\n 0.2941\n A\n \n \n 1386.0\n 15.14\n A\n \n \n 1406.0\n 5.689\n A\n \n \n 1413.0\n 0.2107\n A\n \n \n 1417.0\n 1.758\n A\n \n \n 1420.0\n 6.011\n A\n \n \n 1425.0\n 1.143\n A\n \n \n 1435.0\n 0.3019\n A\n \n \n 1451.0\n 0.4702\n A\n \n \n 1471.0\n 5.42\n A\n \n \n 1478.0\n 7.875\n A\n \n \n 1488.0\n 3.841\n A\n \n \n 1493.0\n 6.66\n A\n \n \n 1500.0\n 19.06\n A\n \n \n 1519.0\n 5.083\n A\n \n \n 1527.0\n 3.825\n A\n \n \n 1538.0\n 0.6002\n A\n \n \n 1570.0\n 3.164\n A\n \n \n 1579.0\n 2.062\n A\n \n \n 1580.0\n 1.089\n A\n \n \n 1583.0\n 8.952\n A\n \n \n 1589.0\n 2.356\n A\n \n \n 1590.0\n 0.6349\n A\n \n \n 1601.0\n 2.55\n A\n \n \n 1612.0\n 3.86\n A\n \n \n 3045.0\n 11.42\n A\n \n \n 3049.0\n 3.838\n A\n \n \n 3050.0\n 2.078\n A\n \n \n 3050.0\n 5.294\n A\n \n \n 3051.0\n 0.4246\n A\n \n \n 3057.0\n 7.452\n A\n \n \n 3059.0\n 20.17\n A\n \n \n 3060.0\n 8.431\n A\n \n \n 3062.0\n 22.59\n A\n \n \n 3064.0\n 16.87\n A\n \n \n 3071.0\n 22.07\n A\n \n \n 3072.0\n 85.16\n A\n \n \n 3077.0\n 19.08\n A\n \n \n 3081.0\n 59.31\n A\n \n \n 3082.0\n 45.29\n A\n \n \n 3093.0\n 1.844\n A\n \n \n 3110.0\n 34.05\n A\n \n \n 3112.0\n 5.65\n A\n \n \n 3116.0\n 13.06\n A\n \n \n 3127.0\n 10.53\n A\n \n \n 3139.0\n 2.652\n A\n \n \n 3154.0\n 2.739\n A\n \n \n \n \n\n"},{"idBenzenoid":110,"inchi":"1S/C34H18/c1-2-8-22-19(6-1)14-16-26-28(22)18-29-24-10-4-3-9-23(24)25-17-15-21-13-12-20-7-5-11-27-30(20)31(21)33(25)34(29)32(26)27/h1-18H","smiles":"c1ccc2c(c1)ccc1c2cc2c3ccccc3c3ccc4ccc5cccc6c5c4c3c2c16","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]","label":"1-9-10-18-19-20-28-30-31","nbHexagons":9,"nbCarbons":34,"nbHydrogens":18,"irregularity":0.6111,"graphFile":"p DIMACS 34 42 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 2_7 2_8\ne 0_8 -1_9\ne 0_8 1_9\ne -1_9 -1_10\ne 2_8 1_9\ne 1_9 1_10\ne -1_10 0_11\ne 1_10 0_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 2_0 3_1 3_2 2_3 1_2 1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 0_8 1_9 1_10 0_11 -1_10 -1_9 \n","geometry":"C -3.931976 1.904789 -0.432048 \nC -2.542674 1.793436 -0.173696 \nC -4.745173 0.793644 -0.531148 \nC -1.693836 2.976864 -0.014530 \nC -1.974826 0.497083 -0.063708 \nC -2.238838 4.283419 0.007009 \nC -0.287160 2.821092 0.142955 \nC -1.439164 5.404934 0.171681 \nC -4.219743 -0.506133 -0.362422 \nC -2.819540 -0.654761 -0.141179 \nC -5.061017 -1.667962 -0.375875 \nC -2.272427 -1.959866 0.081821 \nC -0.543737 0.322761 0.069681 \nC -4.551118 -2.905953 -0.110110 \nC -3.152154 -3.088523 0.161174 \nC -2.635084 -4.344726 0.536958 \nC -0.866594 -2.129791 0.288689 \nC -1.293507 -4.472321 0.875156 \nC 0.504924 3.981096 0.316045 \nC 0.306437 1.476904 0.120378 \nC -0.052219 5.251823 0.329212 \nC 0.026264 -0.981350 0.085344 \nC 1.686463 1.289413 0.155886 \nC -0.422839 -3.381078 0.758931 \nC 1.444002 -1.125546 -0.104729 \nC 2.286083 0.025998 0.017756 \nC 2.054809 -2.359267 -0.533567 \nC 3.740731 -0.123762 -0.048064 \nC 3.405585 -2.480830 -0.686582 \nC 4.639515 0.938941 0.220298 \nC 4.294525 -1.393373 -0.396375 \nC 6.013551 0.761208 0.141810 \nC 5.699945 -1.550734 -0.480433 \nC 6.552357 -0.491717 -0.216545 \nH -4.378978 2.881610 -0.563629 \nH -5.807645 0.912636 -0.721932 \nH -3.307790 4.423774 -0.090633 \nH -1.886865 6.393299 0.187447 \nH -6.121187 -1.535252 -0.570426 \nH -5.198273 -3.777623 -0.083153 \nH -3.305198 -5.196907 0.599311 \nH -0.910966 -5.421471 1.236549 \nH 1.574562 3.890254 0.456299 \nH 0.582866 6.120688 0.468035 \nH 2.329522 2.154344 0.212912 \nH 0.604606 -3.504028 1.072660 \nH 1.419329 -3.189478 -0.808220 \nH 3.830461 -3.412279 -1.049516 \nH 4.260396 1.909945 0.515957 \nH 6.676798 1.591597 0.362058 \nH 6.099152 -2.523394 -0.753893 \nH 7.627644 -0.623430 -0.279594 \n","weight":426.50808,"diameter":4,"frequencies":"24.0 53.0 54.0 73.0 92.0 117.0 133.0 136.0 182.0 207.0 213.0 238.0 250.0 271.0 279.0 312.0 318.0 321.0 353.0 359.0 406.0 417.0 432.0 444.0 459.0 468.0 478.0 495.0 515.0 518.0 525.0 528.0 537.0 552.0 560.0 578.0 584.0 606.0 614.0 623.0 639.0 648.0 665.0 680.0 694.0 718.0 722.0 726.0 748.0 751.0 757.0 761.0 764.0 767.0 779.0 787.0 794.0 816.0 828.0 843.0 844.0 857.0 862.0 867.0 870.0 877.0 916.0 930.0 940.0 942.0 946.0 964.0 973.0 976.0 979.0 981.0 995.0 1003.0 1030.0 1039.0 1056.0 1067.0 1092.0 1097.0 1126.0 1137.0 1154.0 1158.0 1169.0 1173.0 1178.0 1192.0 1206.0 1212.0 1221.0 1230.0 1237.0 1245.0 1254.0 1262.0 1277.0 1299.0 1311.0 1316.0 1325.0 1331.0 1335.0 1355.0 1363.0 1366.0 1389.0 1408.0 1410.0 1419.0 1423.0 1434.0 1449.0 1453.0 1473.0 1485.0 1493.0 1503.0 1524.0 1542.0 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4.956 1.416 1.169 0.0151 2.425 1.168 1.331 3.39 10.71 10.39 4.797 14.97 41.17 35.27 55.43 47.34 26.13 14.19 7.996 4.09 47.51 11.27 14.99","zeroPointEnergy":0.412635,"finalEnergy":-1306.277015,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H18/c1-2-8-22-19(6-1)14-16-26-28(22)18-29-24-10-4-3-9-23(24)25-17-15-21-13-12-20-7-5-11-27-30(20)31(21)33(25)34(29)32(26)27/h1-18H\n \n 426.50808\n -1306.277015\n 0.412635\n C34H18\n 0\n C1\n B3LYP\n 1\n 6\n 3\n 8\n 0\n \n \n 1\n -3.931976\n 1.904789\n -0.432048\n 6\n \n \n 2\n -2.542674\n 1.793436\n -0.173696\n 6\n \n \n 3\n -4.745173\n 0.793644\n -0.531148\n 6\n \n \n 4\n -1.693836\n 2.976864\n -0.014530\n 6\n \n \n 5\n -1.974826\n 0.497083\n -0.063708\n 6\n \n \n 6\n -2.238838\n 4.283419\n 0.007009\n 6\n \n \n 7\n -0.287160\n 2.821092\n 0.142955\n 6\n \n \n 8\n -1.439164\n 5.404934\n 0.171681\n 6\n \n \n 9\n -4.219743\n -0.506133\n -0.362422\n 6\n \n \n 10\n -2.819540\n -0.654761\n -0.141179\n 6\n \n \n 11\n -5.061017\n -1.667962\n -0.375875\n 6\n \n \n 12\n -2.272427\n -1.959866\n 0.081821\n 6\n \n \n 13\n -0.543737\n 0.322761\n 0.069681\n 6\n \n \n 14\n -4.551118\n -2.905953\n -0.110110\n 6\n \n \n 15\n -3.152154\n -3.088523\n 0.161174\n 6\n \n \n 16\n -2.635084\n -4.344726\n 0.536958\n 6\n \n \n 17\n -0.866594\n -2.129791\n 0.288689\n 6\n \n \n 18\n -1.293507\n -4.472321\n 0.875156\n 6\n \n \n 19\n 0.504924\n 3.981096\n 0.316045\n 6\n \n \n 20\n 0.306437\n 1.476904\n 0.120378\n 6\n \n \n 21\n -0.052219\n 5.251823\n 0.329212\n 6\n \n \n 22\n 0.026264\n -0.981350\n 0.085344\n 6\n \n \n 23\n 1.686463\n 1.289413\n 0.155886\n 6\n \n \n 24\n -0.422839\n -3.381078\n 0.758931\n 6\n \n \n 25\n 1.444002\n -1.125546\n -0.104729\n 6\n \n \n 26\n 2.286083\n 0.025998\n 0.017756\n 6\n \n \n 27\n 2.054809\n -2.359267\n -0.533567\n 6\n \n \n 28\n 3.740731\n -0.123762\n -0.048064\n 6\n \n \n 29\n 3.405585\n -2.480830\n -0.686582\n 6\n \n \n 30\n 4.639515\n 0.938941\n 0.220298\n 6\n \n \n 31\n 4.294525\n -1.393373\n -0.396375\n 6\n \n \n 32\n 6.013551\n 0.761208\n 0.141810\n 6\n \n \n 33\n 5.699945\n -1.550734\n -0.480433\n 6\n \n \n 34\n 6.552357\n -0.491717\n -0.216545\n 6\n \n \n 35\n -4.378978\n 2.881610\n -0.563629\n 1\n \n \n 36\n -5.807645\n 0.912636\n -0.721932\n 1\n \n \n 37\n -3.307790\n 4.423774\n -0.090633\n 1\n \n \n 38\n -1.886865\n 6.393299\n 0.187447\n 1\n \n \n 39\n -6.121187\n -1.535252\n -0.570426\n 1\n \n \n 40\n -5.198273\n -3.777623\n -0.083153\n 1\n \n \n 41\n -3.305198\n -5.196907\n 0.599311\n 1\n \n \n 42\n -0.910966\n -5.421471\n 1.236549\n 1\n \n \n 43\n 1.574562\n 3.890254\n 0.456299\n 1\n \n \n 44\n 0.582866\n 6.120688\n 0.468035\n 1\n \n \n 45\n 2.329522\n 2.154344\n 0.212912\n 1\n \n \n 46\n 0.604606\n -3.504028\n 1.072660\n 1\n \n \n 47\n 1.419329\n -3.189478\n -0.808220\n 1\n \n \n 48\n 3.830461\n -3.412279\n -1.049516\n 1\n \n \n 49\n 4.260396\n 1.909945\n 0.515957\n 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\n\n"},{"idBenzenoid":112,"inchi":"1S/C37H58/c1-2-8-25-20-33-27(18-24(25)7-1)19-26-9-5-11-31-30-16-17-32-29(34(30)21-35(33)37(26)31)15-14-23-13-12-22-6-3-4-10-28(22)36(23)32/h22-37H,1-21H2","smiles":"C1CCC2CC3C(CC2C1)CC1CCCC2C4CCC5C(CCC6CCC7CCCCC7C65)C4CC3C12","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#C][C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]","label":"3-9-11-12-13-19-20-23-33","nbHexagons":9,"nbCarbons":37,"nbHydrogens":21,"irregularity":0.5238,"graphFile":"p DIMACS 37 45 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -2_8 -3_9\ne -3_9 -3_10\ne -5_10 -4_11\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -2_11 -2_12\ne -4_12 -3_13\ne -2_12 -3_13\ne -2_12 -1_13\ne -3_13 -3_14\ne -1_13 -1_14\ne -3_14 -2_15\ne -1_14 -2_15\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \nh -2_12 -1_13 -1_14 -2_15 -3_14 -3_13 \n","geometry":"C 4.697378 5.752431 0.000000 \nC 3.863588 4.644101 0.000000 \nC 6.095598 5.609041 0.000000 \nC 4.341708 3.299241 0.000000 \nC 6.617478 4.332371 0.000000 \nC 5.784098 3.183491 0.000000 \nC 6.421888 1.905731 0.000000 \nC 3.521168 2.062221 0.000000 \nC 5.675438 0.773001 0.000000 \nC 1.153828 3.073561 0.000000 \nC -0.212552 2.955441 0.000000 \nC 2.050768 1.955701 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1S/C37H58/c1-2-8-25-20-33-27(18-24(25)7-1)19-26-9-5-11-31-30-16-17-32-29(34(30)21-35(33)37(26)31)15-14-23-13-12-22-6-3-4-10-28(22)36(23)32/h22-37H,1-21H2\n \n 465.56412\n -1422.340444\n 0.462530\n C37H21\n 0\n Cs\n B3LYP\n 4\n 6\n 3\n 8\n 0\n \n \n 1\n 4.697378\n 5.752431\n 0.000000\n 6\n \n \n 2\n 3.863588\n 4.644101\n 0.000000\n 6\n \n \n 3\n 6.095598\n 5.609041\n 0.000000\n 6\n \n \n 4\n 4.341708\n 3.299241\n 0.000000\n 6\n \n \n 5\n 6.617478\n 4.332371\n 0.000000\n 6\n \n \n 6\n 5.784098\n 3.183491\n 0.000000\n 6\n \n \n 7\n 6.421888\n 1.905731\n 0.000000\n 6\n \n \n 8\n 3.521168\n 2.062221\n 0.000000\n 6\n \n \n 9\n 5.675438\n 0.773001\n 0.000000\n 6\n \n \n 10\n 1.153828\n 3.073561\n 0.000000\n 6\n \n \n 11\n -0.212552\n 2.955441\n 0.000000\n 6\n \n \n 12\n 2.050768\n 1.955701\n 0.000000\n 6\n \n \n 13\n -0.867492\n 1.698441\n 0.000000\n 6\n \n \n 14\n 4.244928\n 0.827671\n 0.000000\n 6\n \n \n 15\n 1.408868\n 0.665571\n 0.000000\n 6\n \n \n 16\n 3.571478\n -0.424069\n 0.000000\n 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A\n \n \n 1257.0\n 4.696\n A\n \n \n 1258.0\n 0.4029\n A\n \n \n 1262.0\n 6.347\n A\n \n \n 1283.0\n 0.0281\n A\n \n \n 1287.0\n 0.4312\n A\n \n \n 1300.0\n 0.2655\n A\n \n \n 1306.0\n 1.037\n A\n \n \n 1320.0\n 1.688\n A\n \n \n 1328.0\n 2.419\n A\n \n \n 1336.0\n 0.0693\n A\n \n \n 1338.0\n 1.179\n A\n \n \n 1355.0\n 0.4693\n A\n \n \n 1362.0\n 8.843\n A\n \n \n 1370.0\n 0.7652\n A\n \n \n 1377.0\n 3.395\n A\n \n \n 1385.0\n 0.5906\n A\n \n \n 1401.0\n 2.522\n A\n \n \n 1413.0\n 1.774\n A\n \n \n 1416.0\n 4.77\n A\n \n \n 1422.0\n 9.992\n A\n \n \n 1435.0\n 6.237\n A\n \n \n 1452.0\n 6.998\n A\n \n \n 1463.0\n 0.5163\n A\n \n \n 1471.0\n 4.944\n A\n \n \n 1477.0\n 22.31\n A\n \n \n 1489.0\n 0.842\n A\n \n \n 1500.0\n 10.46\n A\n \n \n 1505.0\n 4.124\n A\n \n \n 1524.0\n 7.87\n A\n \n \n 1534.0\n 2.081\n A\n \n \n 1535.0\n 3.823\n A\n \n \n 1541.0\n 3.966\n A\n \n \n 1562.0\n 0.8927\n A\n \n \n 1567.0\n 2.743\n A\n \n \n 1578.0\n 1.392\n A\n \n \n 1587.0\n 2.451\n A\n \n \n 1593.0\n 1.995\n A\n \n \n 1601.0\n 2.571\n A\n \n \n 3047.0\n 2.478\n A\n \n \n 3048.0\n 5.47\n A\n \n \n 3049.0\n 1.152\n A\n \n \n 3050.0\n 4.578\n A\n \n \n 3051.0\n 7.999\n A\n \n \n 3053.0\n 8.994\n A\n \n \n 3055.0\n 16.71\n A\n \n \n 3055.0\n 9.702\n A\n \n \n 3062.0\n 11.2\n A\n \n \n 3068.0\n 17.75\n A\n \n \n 3069.0\n 21.26\n A\n \n \n 3071.0\n 55.1\n A\n \n \n 3071.0\n 41.84\n A\n \n \n 3080.0\n 58.55\n A\n \n \n 3083.0\n 6.842\n A\n \n \n 3083.0\n 66.09\n A\n \n \n 3095.0\n 7.748\n A\n \n \n 3102.0\n 18.66\n A\n \n \n 3108.0\n 10.15\n A\n \n \n 3120.0\n 13.59\n A\n \n \n 3125.0\n 11.72\n A\n \n \n \n \n\n"},{"idBenzenoid":113,"inchi":"1S/C38H24/c1-2-9-25-20-37-33-16-15-27-18-28-17-26-14-13-23-7-3-4-10-30(23)34(26)21-29(28)22-35(27)38(33)32-12-6-5-11-31(32)36(37)19-24(25)8-1/h1-18,21-22H,19-20H2","smiles":"c1ccc2c(c1)Cc1c(c3ccc4cc5cc6ccc7ccccc7c6cc5cc4c3c3ccccc13)C2","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring1]","label":"2-11-19-20-30-39-48-56-57","nbHexagons":9,"nbCarbons":38,"nbHydrogens":22,"irregularity":0.5455,"graphFile":"p DIMACS 38 46 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 0_7 0_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -5_9 -5_10\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -5_10 -6_11\ne -5_10 -4_11\ne -6_11 -6_12\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -6_12 -7_13\ne -6_12 -5_13\ne -7_13 -7_14\ne -4_12 -5_13\ne -5_13 -5_14\ne -7_14 -6_15\ne -5_14 -6_15\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -5_10 -4_11 -4_12 -5_13 -6_12 -6_11 \nh -6_12 -5_13 -5_14 -6_15 -7_14 -7_13 \n","geometry":"C 7.044665 2.609116 -1.152587 \nC 5.905737 1.873938 -0.843217 \nC 8.308263 1.990949 -1.159100 \nC 5.978590 0.497654 -0.528734 \nC 8.409581 0.640419 -0.854787 \nC 7.264127 -0.124844 -0.537902 \nC 7.385075 -1.530847 -0.224743 \nC 4.794511 -0.307421 -0.197389 \nC 6.297681 -2.285773 0.080648 \nC 3.507025 0.217909 -0.159240 \nC 4.970565 -1.717399 0.107951 \nC 2.373192 -0.567871 0.168876 \nC 3.864751 -2.503754 0.417674 \nC -0.725085 2.073269 1.435013 \nC -0.989067 3.418223 1.658480 \nC -1.679142 1.211345 0.834697 \nC -2.236800 3.953193 1.303691 \nC 1.074820 -0.012032 0.226204 \nC 2.554686 -1.972453 0.453980 \nC -0.056858 -0.769467 0.553146 \nC 1.409628 -2.754314 0.706754 \nC -2.976501 1.740980 0.559525 \nC -1.411266 -0.217772 0.622658 \nC -3.215333 3.115829 0.785372 \nC -4.052078 0.842419 0.128063 \nC 0.128056 -2.201669 0.725729 \nC -2.501567 -1.097429 0.516515 \nC -1.033440 -3.033210 0.841544 \nC -5.288023 1.317916 -0.308665 \nC -3.841008 -0.582701 0.214083 \nC -6.359366 0.460199 -0.633284 \nC -2.281679 -2.512071 0.676497 \nC -4.903047 -1.435491 -0.098482 \nC -7.626724 0.947312 -1.074884 \nC -6.163959 -0.958694 -0.511843 \nC -8.649627 0.075466 -1.377273 \nC -7.245219 -1.833848 -0.835871 \nC -8.456810 -1.330767 -1.255820 \nH 6.955791 3.664376 -1.390234 \nH 4.946455 2.378184 -0.847795 \nH 9.196013 2.566310 -1.400786 \nH 9.379094 0.150156 -0.856760 \nH 8.377235 -1.972559 -0.240868 \nH 6.403911 -3.341473 0.312832 \nH 3.336212 1.266634 -0.376513 \nH 4.009772 -3.559073 0.634389 \nH 0.216172 1.665646 1.776220 \nH -0.238160 4.044253 2.129697 \nH -2.453110 5.003162 1.471961 \nH 0.968217 1.032127 -0.038349 \nH 1.522691 -3.825953 0.849734 \nH -4.198365 3.527015 0.591522 \nH -0.896511 -4.097138 1.010536 \nH -5.452242 2.383793 -0.419040 \nH -3.134155 -3.177581 0.716019 \nH -4.769981 -2.510021 -0.065260 \nH -7.770419 2.020311 -1.166519 \nH -9.609969 0.455353 -1.710903 \nH -7.094146 -2.905899 -0.744908 \nH -9.272859 -2.003932 -1.498256 \n","weight":478.5828,"diameter":7,"frequencies":"16.0 29.0 44.0 49.0 60.0 82.0 86.0 118.0 123.0 133.0 161.0 167.0 197.0 203.0 225.0 231.0 249.0 295.0 300.0 314.0 323.0 343.0 346.0 378.0 395.0 399.0 418.0 432.0 441.0 456.0 464.0 471.0 476.0 492.0 504.0 524.0 530.0 546.0 547.0 549.0 553.0 569.0 581.0 601.0 622.0 632.0 635.0 640.0 667.0 677.0 686.0 701.0 717.0 728.0 728.0 744.0 745.0 747.0 751.0 754.0 770.0 776.0 780.0 785.0 794.0 800.0 804.0 810.0 843.0 846.0 857.0 868.0 872.0 875.0 877.0 880.0 900.0 910.0 915.0 927.0 938.0 943.0 951.0 957.0 959.0 970.0 974.0 982.0 983.0 984.0 992.0 1010.0 1038.0 1039.0 1057.0 1092.0 1098.0 1120.0 1133.0 1141.0 1157.0 1161.0 1169.0 1174.0 1179.0 1194.0 1196.0 1199.0 1211.0 1218.0 1231.0 1236.0 1243.0 1261.0 1279.0 1283.0 1285.0 1294.0 1296.0 1306.0 1318.0 1322.0 1331.0 1341.0 1345.0 1371.0 1373.0 1380.0 1386.0 1406.0 1413.0 1417.0 1430.0 1432.0 1444.0 1453.0 1466.0 1476.0 1483.0 1504.0 1513.0 1534.0 1540.0 1543.0 1560.0 1576.0 1581.0 1584.0 1589.0 1601.0 1604.0 1607.0 3045.0 3047.0 3048.0 3049.0 3050.0 3052.0 3057.0 3058.0 3060.0 3068.0 3069.0 3070.0 3071.0 3077.0 3079.0 3080.0 3083.0 3091.0 3092.0 3095.0 3104.0 3114.0","intensities":"0.05 0.014 0.0607 0.083 0.1228 0.283 0.7608 0.1299 0.3152 0.0564 0.0963 0.2703 0.1745 0.2707 0.2317 1.185 0.8267 0.7751 0.2435 1.443 0.7498 1.094 0.493 4.073 0.824 0.1997 1.163 2.899 0.2885 1.405 5.473 7.548 0.2335 2.463 0.8007 0.74 0.3905 6.749 10.23 6.834 0.2989 3.188 2.292 4.415 14.9 2.811 0.2944 4.259 3.851 2.03 1.38 0.7267 0.548 5.023 12.43 2.096 43.89 1.374 0.6803 2.213 49.75 3.227 15.7 1.432 6.386 1.735 9.862 45.49 7.077 0.282 1.2 0.8649 11.61 3.39 33.65 5.724 1.076 51.8 0.8601 15.28 11.48 0.7651 6.688 0.6266 0.8093 0.1189 0.5427 0.0106 1.019 0.0097 1.119 2.424 1.121 2.465 4.949 0.1969 2.049 0.5165 4.445 0.9995 2.744 0.2509 3.168 0.3275 2.096 1.541 0.2503 0.3478 3.206 4.935 5.822 1.02 5.34 5.449 0.4124 0.2086 2.36 0.5699 3.841 0.9828 0.5122 8.571 3.588 9.54 2.945 3.456 1.362 0.8731 0.7863 0.3633 7.222 16.6 0.6319 5.208 5.904 6.614 7.027 5.856 31.87 0.585 1.007 1.597 3.91 0.7305 1.476 4.916 1.208 0.1532 1.917 1.391 4.056 2.764 0.9292 1.774 4.285 25.45 3.052 0.422 18.32 1.189 6.029 22.62 10.03 62.65 26.66 8.223 41.48 13.17 58.49 18.95 19.03 34.19 27.18 8.678","zeroPointEnergy":0.481031,"finalEnergy":-1461.050466,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C38H24/c1-2-9-25-20-37-33-16-15-27-18-28-17-26-14-13-23-7-3-4-10-30(23)34(26)21-29(28)22-35(27)38(33)32-12-6-5-11-31(32)36(37)19-24(25)8-1/h1-18,21-22H,19-20H2\n \n 478.5828\n -1461.050466\n 0.481031\n C38H22\n 0\n C1\n B3LYP\n 6\n 4\n 0\n 12\n 0\n \n \n 1\n 7.044665\n 2.609116\n -1.152587\n 6\n \n \n 2\n 5.905737\n 1.873938\n -0.843217\n 6\n \n \n 3\n 8.308263\n 1.990949\n -1.159100\n 6\n \n \n 4\n 5.978590\n 0.497654\n -0.528734\n 6\n \n \n 5\n 8.409581\n 0.640419\n -0.854787\n 6\n \n \n 6\n 7.264127\n -0.124844\n -0.537902\n 6\n \n \n 7\n 7.385075\n -1.530847\n -0.224743\n 6\n \n \n 8\n 4.794511\n -0.307421\n -0.197389\n 6\n \n \n 9\n 6.297681\n -2.285773\n 0.080648\n 6\n \n \n 10\n 3.507025\n 0.217909\n -0.159240\n 6\n \n \n 11\n 4.970565\n -1.717399\n 0.107951\n 6\n \n \n 12\n 2.373192\n -0.567871\n 0.168876\n 6\n \n \n 13\n 3.864751\n -2.503754\n 0.417674\n 6\n \n \n 14\n -0.725085\n 2.073269\n 1.435013\n 6\n \n \n 15\n -0.989067\n 3.418223\n 1.658480\n 6\n \n \n 16\n -1.679142\n 1.211345\n 0.834697\n 6\n \n \n 17\n -2.236800\n 3.953193\n 1.303691\n 6\n \n \n 18\n 1.074820\n -0.012032\n 0.226204\n 6\n \n \n 19\n 2.554686\n -1.972453\n 0.453980\n 6\n \n \n 20\n -0.056858\n -0.769467\n 0.553146\n 6\n \n \n 21\n 1.409628\n -2.754314\n 0.706754\n 6\n \n \n 22\n -2.976501\n 1.740980\n 0.559525\n 6\n \n \n 23\n -1.411266\n -0.217772\n 0.622658\n 6\n \n \n 24\n -3.215333\n 3.115829\n 0.785372\n 6\n \n \n 25\n -4.052078\n 0.842419\n 0.128063\n 6\n \n \n 26\n 0.128056\n -2.201669\n 0.725729\n 6\n \n \n 27\n -2.501567\n -1.097429\n 0.516515\n 6\n \n \n 28\n -1.033440\n -3.033210\n 0.841544\n 6\n \n \n 29\n -5.288023\n 1.317916\n -0.308665\n 6\n \n \n 30\n -3.841008\n -0.582701\n 0.214083\n 6\n \n \n 31\n -6.359366\n 0.460199\n -0.633284\n 6\n \n \n 32\n -2.281679\n -2.512071\n 0.676497\n 6\n \n \n 33\n -4.903047\n -1.435491\n -0.098482\n 6\n \n \n 34\n -7.626724\n 0.947312\n -1.074884\n 6\n \n \n 35\n -6.163959\n -0.958694\n -0.511843\n 6\n \n \n 36\n -8.649627\n 0.075466\n -1.377273\n 6\n \n \n 37\n -7.245219\n -1.833848\n -0.835871\n 6\n \n \n 38\n -8.456810\n -1.330767\n -1.255820\n 6\n \n \n 39\n 6.955791\n 3.664376\n -1.390234\n 1\n \n \n 40\n 4.946455\n 2.378184\n -0.847795\n 1\n \n \n 41\n 9.196013\n 2.566310\n -1.400786\n 1\n \n \n 42\n 9.379094\n 0.150156\n -0.856760\n 1\n \n \n 43\n 8.377235\n -1.972559\n -0.240868\n 1\n \n \n 44\n 6.403911\n -3.341473\n 0.312832\n 1\n \n \n 45\n 3.336212\n 1.266634\n -0.376513\n 1\n \n \n 46\n 4.009772\n -3.559073\n 0.634389\n 1\n \n \n 47\n 0.216172\n 1.665646\n 1.776220\n 1\n \n \n 48\n -0.238160\n 4.044253\n 2.129697\n 1\n \n \n 49\n -2.453110\n 5.003162\n 1.471961\n 1\n \n \n 50\n 0.968217\n 1.032127\n -0.038349\n 1\n \n \n 51\n 1.522691\n -3.825953\n 0.849734\n 1\n \n \n 52\n -4.198365\n 3.527015\n 0.591522\n 1\n \n \n 53\n -0.896511\n -4.097138\n 1.010536\n 1\n \n \n 54\n -5.452242\n 2.383793\n -0.419040\n 1\n \n \n 55\n -3.134155\n -3.177581\n 0.716019\n 1\n \n \n 56\n -4.769981\n -2.510021\n -0.065260\n 1\n \n \n 57\n -7.770419\n 2.020311\n -1.166519\n 1\n \n \n 58\n -9.609969\n 0.455353\n -1.710903\n 1\n \n \n 59\n -7.094146\n -2.905899\n -0.744908\n 1\n \n \n 60\n -9.272859\n -2.003932\n -1.498256\n 1\n \n \n \n \n 16.0\n 0.05\n A\n \n \n 29.0\n 0.014\n A\n \n \n 44.0\n 0.0607\n A\n \n \n 49.0\n 0.083\n A\n \n \n 60.0\n 0.1228\n A\n \n \n 82.0\n 0.283\n A\n \n \n 86.0\n 0.7608\n A\n \n \n 118.0\n 0.1299\n A\n \n \n 123.0\n 0.3152\n A\n \n \n 133.0\n 0.0564\n A\n \n \n 161.0\n 0.0963\n A\n \n \n 167.0\n 0.2703\n A\n \n \n 197.0\n 0.1745\n A\n \n \n 203.0\n 0.2707\n A\n \n \n 225.0\n 0.2317\n A\n \n \n 231.0\n 1.185\n A\n \n \n 249.0\n 0.8267\n A\n \n \n 295.0\n 0.7751\n A\n \n \n 300.0\n 0.2435\n A\n \n \n 314.0\n 1.443\n A\n \n \n 323.0\n 0.7498\n A\n \n \n 343.0\n 1.094\n A\n \n \n 346.0\n 0.493\n A\n \n \n 378.0\n 4.073\n A\n \n \n 395.0\n 0.824\n A\n \n \n 399.0\n 0.1997\n A\n \n \n 418.0\n 1.163\n A\n \n \n 432.0\n 2.899\n A\n \n \n 441.0\n 0.2885\n A\n \n \n 456.0\n 1.405\n A\n \n \n 464.0\n 5.473\n A\n \n \n 471.0\n 7.548\n A\n \n \n 476.0\n 0.2335\n A\n \n \n 492.0\n 2.463\n A\n \n \n 504.0\n 0.8007\n A\n \n \n 524.0\n 0.74\n A\n \n \n 530.0\n 0.3905\n A\n \n \n 546.0\n 6.749\n A\n \n \n 547.0\n 10.23\n A\n \n \n 549.0\n 6.834\n A\n \n \n 553.0\n 0.2989\n A\n \n \n 569.0\n 3.188\n A\n \n \n 581.0\n 2.292\n A\n \n \n 601.0\n 4.415\n A\n \n \n 622.0\n 14.9\n A\n \n \n 632.0\n 2.811\n A\n \n \n 635.0\n 0.2944\n A\n \n \n 640.0\n 4.259\n A\n \n \n 667.0\n 3.851\n A\n \n \n 677.0\n 2.03\n A\n \n \n 686.0\n 1.38\n A\n \n \n 701.0\n 0.7267\n A\n \n \n 717.0\n 0.548\n A\n \n \n 728.0\n 5.023\n A\n \n \n 728.0\n 12.43\n A\n \n \n 744.0\n 2.096\n A\n \n \n 745.0\n 43.89\n A\n \n \n 747.0\n 1.374\n A\n \n \n 751.0\n 0.6803\n A\n \n \n 754.0\n 2.213\n A\n \n \n 770.0\n 49.75\n A\n \n \n 776.0\n 3.227\n A\n \n \n 780.0\n 15.7\n A\n \n \n 785.0\n 1.432\n A\n \n \n 794.0\n 6.386\n A\n \n \n 800.0\n 1.735\n A\n \n \n 804.0\n 9.862\n A\n \n \n 810.0\n 45.49\n A\n \n \n 843.0\n 7.077\n A\n \n \n 846.0\n 0.282\n A\n \n \n 857.0\n 1.2\n A\n \n \n 868.0\n 0.8649\n A\n \n \n 872.0\n 11.61\n A\n \n \n 875.0\n 3.39\n A\n \n \n 877.0\n 33.65\n A\n \n \n 880.0\n 5.724\n A\n \n \n 900.0\n 1.076\n A\n \n \n 910.0\n 51.8\n A\n \n \n 915.0\n 0.8601\n A\n \n \n 927.0\n 15.28\n A\n \n \n 938.0\n 11.48\n A\n \n \n 943.0\n 0.7651\n A\n \n \n 951.0\n 6.688\n A\n \n \n 957.0\n 0.6266\n A\n \n \n 959.0\n 0.8093\n A\n \n \n 970.0\n 0.1189\n A\n \n \n 974.0\n 0.5427\n A\n \n \n 982.0\n 0.0106\n A\n \n \n 983.0\n 1.019\n A\n \n \n 984.0\n 0.0097\n A\n \n \n 992.0\n 1.119\n A\n \n \n 1010.0\n 2.424\n A\n \n \n 1038.0\n 1.121\n A\n \n \n 1039.0\n 2.465\n A\n \n \n 1057.0\n 4.949\n A\n \n \n 1092.0\n 0.1969\n A\n \n \n 1098.0\n 2.049\n A\n \n \n 1120.0\n 0.5165\n A\n \n \n 1133.0\n 4.445\n A\n \n \n 1141.0\n 0.9995\n A\n \n \n 1157.0\n 2.744\n A\n \n \n 1161.0\n 0.2509\n A\n \n \n 1169.0\n 3.168\n A\n \n \n 1174.0\n 0.3275\n A\n \n \n 1179.0\n 2.096\n A\n \n \n 1194.0\n 1.541\n A\n \n \n 1196.0\n 0.2503\n A\n \n \n 1199.0\n 0.3478\n A\n \n \n 1211.0\n 3.206\n A\n \n \n 1218.0\n 4.935\n A\n \n \n 1231.0\n 5.822\n A\n \n \n 1236.0\n 1.02\n A\n \n \n 1243.0\n 5.34\n A\n \n \n 1261.0\n 5.449\n A\n \n \n 1279.0\n 0.4124\n A\n \n \n 1283.0\n 0.2086\n A\n \n \n 1285.0\n 2.36\n A\n \n \n 1294.0\n 0.5699\n A\n \n \n 1296.0\n 3.841\n A\n \n \n 1306.0\n 0.9828\n A\n \n \n 1318.0\n 0.5122\n A\n \n \n 1322.0\n 8.571\n A\n \n \n 1331.0\n 3.588\n A\n \n \n 1341.0\n 9.54\n A\n \n \n 1345.0\n 2.945\n A\n \n \n 1371.0\n 3.456\n A\n \n \n 1373.0\n 1.362\n A\n \n \n 1380.0\n 0.8731\n A\n \n \n 1386.0\n 0.7863\n A\n \n \n 1406.0\n 0.3633\n A\n \n \n 1413.0\n 7.222\n A\n \n \n 1417.0\n 16.6\n A\n \n \n 1430.0\n 0.6319\n A\n \n \n 1432.0\n 5.208\n A\n \n \n 1444.0\n 5.904\n A\n \n \n 1453.0\n 6.614\n A\n \n \n 1466.0\n 7.027\n A\n \n \n 1476.0\n 5.856\n A\n \n \n 1483.0\n 31.87\n A\n \n \n 1504.0\n 0.585\n A\n \n \n 1513.0\n 1.007\n A\n \n \n 1534.0\n 1.597\n A\n \n \n 1540.0\n 3.91\n A\n \n \n 1543.0\n 0.7305\n A\n \n \n 1560.0\n 1.476\n A\n \n \n 1576.0\n 4.916\n A\n \n \n 1581.0\n 1.208\n A\n \n \n 1584.0\n 0.1532\n A\n \n \n 1589.0\n 1.917\n A\n \n \n 1601.0\n 1.391\n A\n \n \n 1604.0\n 4.056\n A\n \n \n 1607.0\n 2.764\n A\n \n \n 3045.0\n 0.9292\n A\n \n \n 3047.0\n 1.774\n A\n \n \n 3048.0\n 4.285\n A\n \n \n 3049.0\n 25.45\n A\n \n \n 3050.0\n 3.052\n A\n \n \n 3052.0\n 0.422\n A\n \n \n 3057.0\n 18.32\n A\n \n \n 3058.0\n 1.189\n A\n \n \n 3060.0\n 6.029\n A\n \n \n 3068.0\n 22.62\n A\n \n \n 3069.0\n 10.03\n A\n \n \n 3070.0\n 62.65\n A\n \n \n 3071.0\n 26.66\n A\n \n \n 3077.0\n 8.223\n A\n \n \n 3079.0\n 41.48\n A\n \n \n 3080.0\n 13.17\n A\n \n \n 3083.0\n 58.49\n A\n \n \n 3091.0\n 18.95\n A\n \n \n 3092.0\n 19.03\n A\n \n \n 3095.0\n 34.19\n A\n \n \n 3104.0\n 27.18\n A\n \n \n 3114.0\n 8.678\n A\n \n \n \n \n\n"},{"idBenzenoid":114,"inchi":"1S/C32H18/c1-3-13-25-19(7-1)15-21-9-5-11-23-18-28-27(31(25)29(21)23)17-24-12-6-10-22-16-20-8-2-4-14-26(20)32(28)30(22)24/h1-18H","smiles":"c1ccc2c(c1)cc1cccc3cc4c(cc5cccc6cc7ccccc7c4c65)c2c13","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]","label":"2-9-11-12-19-20-22-29","nbHexagons":8,"nbCarbons":32,"nbHydrogens":18,"irregularity":0.7778,"graphFile":"p DIMACS 32 39 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\ne -4_8 -3_9\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne -1_9 -1_10\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -4.185449 -3.037427 0.473824 \nC -3.058275 -2.241673 0.470316 \nC -5.443494 -2.516749 0.068194 \nC -3.099122 -0.868927 0.066582 \nC -5.552534 -1.180768 -0.232058 \nC -4.414305 -0.312613 -0.188372 \nC -4.578450 1.074254 -0.325068 \nC -1.948633 0.000995 -0.010594 \nC -3.505457 1.949818 -0.127991 \nC -0.235548 -1.780424 -0.417678 \nC 1.090111 -2.305131 -0.291600 \nC -0.553937 -0.475916 -0.107996 \nC 1.336830 -3.675897 -0.410580 \nC 2.179550 -1.401049 -0.027678 \nC 2.631289 -4.204733 -0.216718 \nC -2.179595 1.401084 0.027574 \nC 0.553933 0.476000 0.107972 \nC -3.691048 3.365771 -0.060399 \nC -1.090167 2.305217 0.291336 \nC -2.631386 4.204771 0.216224 \nC 3.505382 -1.949843 0.127896 \nC 1.948628 -0.000951 0.010640 \nC 3.690942 -3.365795 0.060095 \nC 4.578385 -1.074340 0.325163 \nC 0.235503 1.780539 0.417494 \nC 3.099158 0.868930 -0.066407 \nC -1.336906 3.675995 0.410096 \nC 4.414301 0.312545 0.188606 \nC 3.058421 2.241686 -0.470101 \nC 5.552561 1.180640 0.232452 \nC 4.185626 3.037398 -0.473440 \nC 5.443601 2.516660 -0.067700 \nH -4.115232 -4.065223 0.815501 \nH -2.133807 -2.654331 0.848619 \nH -6.315996 -3.161478 0.045655 \nH -6.517565 -0.744119 -0.473108 \nH -5.570514 1.475281 -0.513911 \nH -1.001876 -2.471824 -0.737010 \nH 0.510666 -4.342561 -0.639285 \nH 2.788174 -5.275911 -0.291837 \nH -4.691509 3.763907 -0.200053 \nH -2.788281 5.275960 0.291173 \nH 4.691393 -3.763971 0.199749 \nH 5.570430 -1.475428 0.514025 \nH 1.001790 2.472000 0.736776 \nH -0.510753 4.342709 0.638672 \nH 2.134023 2.654404 -0.848515 \nH 6.517552 0.743941 0.473562 \nH 4.115469 4.065215 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1S/C32H18/c1-3-13-25-19(7-1)15-21-9-5-11-23-18-28-27(31(25)29(21)23)17-24-12-6-10-22-16-20-8-2-4-14-26(20)32(28)30(22)24/h1-18H\n \n 402.4866\n -1230.008485\n 0.398857\n C32H18\n 0\n Ci\n B3LYP\n 4\n 0\n 6\n 8\n 0\n \n \n 1\n -4.185449\n -3.037427\n 0.473824\n 6\n \n \n 2\n -3.058275\n -2.241673\n 0.470316\n 6\n \n \n 3\n -5.443494\n -2.516749\n 0.068194\n 6\n \n \n 4\n -3.099122\n -0.868927\n 0.066582\n 6\n \n \n 5\n -5.552534\n -1.180768\n -0.232058\n 6\n \n \n 6\n -4.414305\n -0.312613\n -0.188372\n 6\n \n \n 7\n -4.578450\n 1.074254\n -0.325068\n 6\n \n \n 8\n -1.948633\n 0.000995\n -0.010594\n 6\n \n \n 9\n -3.505457\n 1.949818\n -0.127991\n 6\n \n \n 10\n -0.235548\n -1.780424\n -0.417678\n 6\n \n \n 11\n 1.090111\n -2.305131\n -0.291600\n 6\n \n \n 12\n -0.553937\n -0.475916\n -0.107996\n 6\n \n \n 13\n 1.336830\n -3.675897\n -0.410580\n 6\n \n \n 14\n 2.179550\n -1.401049\n -0.027678\n 6\n \n \n 15\n 2.631289\n -4.204733\n -0.216718\n 6\n \n \n 16\n -2.179595\n 1.401084\n 0.027574\n 6\n \n \n 17\n 0.553933\n 0.476000\n 0.107972\n 6\n \n \n 18\n -3.691048\n 3.365771\n -0.060399\n 6\n \n \n 19\n -1.090167\n 2.305217\n 0.291336\n 6\n \n \n 20\n -2.631386\n 4.204771\n 0.216224\n 6\n \n \n 21\n 3.505382\n -1.949843\n 0.127896\n 6\n \n \n 22\n 1.948628\n -0.000951\n 0.010640\n 6\n \n \n 23\n 3.690942\n -3.365795\n 0.060095\n 6\n \n \n 24\n 4.578385\n -1.074340\n 0.325163\n 6\n \n \n 25\n 0.235503\n 1.780539\n 0.417494\n 6\n \n \n 26\n 3.099158\n 0.868930\n -0.066407\n 6\n \n \n 27\n -1.336906\n 3.675995\n 0.410096\n 6\n \n \n 28\n 4.414301\n 0.312545\n 0.188606\n 6\n \n \n 29\n 3.058421\n 2.241686\n -0.470101\n 6\n \n \n 30\n 5.552561\n 1.180640\n 0.232452\n 6\n \n \n 31\n 4.185626\n 3.037398\n -0.473440\n 6\n \n \n 32\n 5.443601\n 2.516660\n -0.067700\n 6\n \n \n 33\n -4.115232\n -4.065223\n 0.815501\n 1\n \n \n 34\n -2.133807\n -2.654331\n 0.848619\n 1\n \n \n 35\n -6.315996\n -3.161478\n 0.045655\n 1\n \n \n 36\n -6.517565\n -0.744119\n -0.473108\n 1\n \n \n 37\n -5.570514\n 1.475281\n -0.513911\n 1\n \n \n 38\n -1.001876\n -2.471824\n -0.737010\n 1\n \n \n 39\n 0.510666\n -4.342561\n -0.639285\n 1\n \n \n 40\n 2.788174\n -5.275911\n -0.291837\n 1\n \n \n 41\n -4.691509\n 3.763907\n -0.200053\n 1\n \n \n 42\n -2.788281\n 5.275960\n 0.291173\n 1\n \n \n 43\n 4.691393\n -3.763971\n 0.199749\n 1\n \n \n 44\n 5.570430\n -1.475428\n 0.514025\n 1\n \n \n 45\n 1.001790\n 2.472000\n 0.736776\n 1\n \n \n 46\n -0.510753\n 4.342709\n 0.638672\n 1\n \n \n 47\n 2.134023\n 2.654404\n -0.848515\n 1\n \n \n 48\n 6.517552\n 0.743941\n 0.473562\n 1\n \n \n 49\n 4.115469\n 4.065215\n -0.815066\n 1\n \n \n 50\n 6.316124\n 3.161358\n -0.045031\n 1\n \n \n \n \n 23.0\n 0.117\n A\n \n \n 51.0\n 0.2101\n A\n \n \n 76.0\n 1.221\n A\n \n \n 92.0\n 1.625\n A\n \n \n 94.0\n 0.0\n A\n \n \n 101.0\n 0.0\n A\n \n \n 127.0\n 0.0\n A\n \n \n 169.0\n 0.0\n A\n \n \n 169.0\n 0.0463\n A\n \n \n 221.0\n 0.0\n A\n \n \n 226.0\n 0.55\n A\n \n \n 253.0\n 0.0\n A\n \n \n 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\n\n"},{"idBenzenoid":115,"inchi":"1S/C35H54/c1-2-6-22-19-31-26(15-21(22)5-1)16-24-11-12-25-18-27-17-23-9-3-7-20-8-4-10-29(32(20)23)33(27)30-14-13-28(31)34(24)35(25)30/h20-35H,1-19H2","smiles":"C1CCC2CC3C(CC2C1)CC1CCC2CC4CC5CCCC6CCCC(C65)C4C4CCC3C1C24","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][=N][C][C][C][C][Ring2][Ring1][N][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Branch1][Ring1][=Branch1]","label":"3-12-18-20-21-27-28-29-30","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.5263,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_1 2_0\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_0 3_1\ne 3_1 3_2\ne 3_2 2_3\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 1_5 1_6\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 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\n\n"},{"idBenzenoid":116,"inchi":"1S/C34H24/c1-3-11-23-21(9-1)17-19-29-30-20-18-22-10-2-4-12-24(22)32(30)34-28-16-8-6-14-26(28)25-13-5-7-15-27(25)33(34)31(23)29/h1,3,5-9,11,13-20H,2,4,10,12H2","smiles":"c1ccc2c(c1)ccc1c3ccc4c(c3c3c5ccccc5c5ccccc5c3c21)CCCC4","selfies":"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][O][Ring2][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][=Branch1]","label":"1-9-11-19-20-28-30-39","nbHexagons":8,"nbCarbons":34,"nbHydrogens":20,"irregularity":0.8,"graphFile":"p DIMACS 34 41 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne -2_3 -3_2\ne -2_3 -2_4\ne -3_2 -4_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 3_2 2_3\ne 3_2 4_3\ne 2_3 2_4\ne 4_3 4_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -4_3\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 4_4 3_5\ne -3_6 -2_7\ne -1_6 -2_7\ne -1_6 0_7\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne 0_8 1_9\ne 2_8 1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -3_2 -2_3 -2_4 -3_5 -4_4 -4_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh 3_2 4_3 4_4 3_5 2_4 2_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 1_6 2_7 2_8 1_9 0_8 0_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C -3.472854 -2.894418 0.793534 \nC -2.780692 -1.694747 0.773029 \nC -2.824398 -4.083037 0.410747 \nC -1.420747 -1.621314 0.368779 \nC -3.310952 0.323129 -1.297432 \nC -4.558876 0.592210 -1.830198 \nC -2.731140 1.164411 -0.305192 \nC -5.300966 1.715068 -1.393915 \nC -1.471179 -4.056294 0.115947 \nC -0.727602 -2.848930 0.145912 \nC 0.732598 -2.847718 0.146662 \nC -0.704389 -0.346002 0.248034 \nC 1.478160 -4.053903 0.118389 \nC 2.831220 -4.078179 0.414095 \nC 1.423512 -1.618848 0.369397 \nC 3.477543 -2.888156 0.796145 \nC -3.448695 2.351291 0.059217 \nC -1.407654 0.935502 0.251627 \nC -4.746821 2.581163 -0.471039 \nC -2.810052 3.318521 0.893683 \nC 0.704991 -0.344826 0.248074 \nC -0.729010 2.041165 0.820505 \nC 2.783386 -1.689660 0.774369 \nC 1.406165 0.937799 0.251299 \nC -1.482834 3.197057 1.205345 \nC 0.725849 2.042460 0.820082 \nC 2.729159 1.168597 -0.305868 \nC 1.477735 3.199934 1.203922 \nC 3.310316 0.327651 -1.297596 \nC 4.557742 0.598467 -1.830647 \nC 3.444772 2.356905 0.057724 \nC 5.297971 1.722887 -1.395174 \nC 2.804626 3.323567 0.891694 \nC 4.742446 2.588642 -0.472830 \nH -4.511318 -2.913670 1.107699 \nH -3.290649 -0.792756 1.078204 \nH -2.753488 -0.533178 -1.653924 \nH -3.367382 -5.022505 0.390320 \nH -4.967909 -0.059479 -2.595634 \nH -6.286805 1.907167 -1.804930 \nH -0.970098 -4.991132 -0.101654 \nH 0.978702 -4.989815 -0.098341 \nH 3.375696 -5.016808 0.395015 \nH 4.515869 -2.905441 1.110854 \nH -5.283112 3.473457 -0.160463 \nH -3.371980 4.193465 1.206870 \nH 3.291638 -0.786579 1.079162 \nH 2.754291 -0.529847 -1.653484 \nH -0.993039 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18.66 0.4856 0.0893 19.39 2.353 0.5704 5.067 15.7 4.398 9.771 1.123 1.732 0.0402 2.005 0.0008 4.324 3.422 2.09 0.0 1.318 0.5108 1.088 3.583 6.99 0.012 13.78 8.39 5.206 36.04 35.17 18.24 86.76 14.85 1.159 8.979 75.92 20.27 1.881 12.91 12.16 2.506","zeroPointEnergy":0.433462,"finalEnergy":-1307.416845,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H24/c1-3-11-23-21(9-1)17-19-29-30-20-18-22-10-2-4-12-24(22)32(30)34-28-16-8-6-14-26(28)25-13-5-7-15-27(25)33(34)31(23)29/h1,3,5-9,11,13-20H,2,4,10,12H2\n \n 428.52396\n -1307.416845\n 0.433462\n C34H20\n 0\n Cs\n B3LYP\n 0\n 4\n 0\n 16\n 0\n \n \n 1\n -3.472854\n -2.894418\n 0.793534\n 6\n \n \n 2\n -2.780692\n -1.694747\n 0.773029\n 6\n \n \n 3\n -2.824398\n -4.083037\n 0.410747\n 6\n \n \n 4\n -1.420747\n -1.621314\n 0.368779\n 6\n \n \n 5\n -3.310952\n 0.323129\n -1.297432\n 6\n \n \n 6\n -4.558876\n 0.592210\n -1.830198\n 6\n \n \n 7\n -2.731140\n 1.164411\n -0.305192\n 6\n \n \n 8\n -5.300966\n 1.715068\n -1.393915\n 6\n \n \n 9\n -1.471179\n -4.056294\n 0.115947\n 6\n \n \n 10\n -0.727602\n -2.848930\n 0.145912\n 6\n \n \n 11\n 0.732598\n -2.847718\n 0.146662\n 6\n \n \n 12\n -0.704389\n -0.346002\n 0.248034\n 6\n \n \n 13\n 1.478160\n -4.053903\n 0.118389\n 6\n \n \n 14\n 2.831220\n -4.078179\n 0.414095\n 6\n \n \n 15\n 1.423512\n -1.618848\n 0.369397\n 6\n \n \n 16\n 3.477543\n -2.888156\n 0.796145\n 6\n \n \n 17\n -3.448695\n 2.351291\n 0.059217\n 6\n \n \n 18\n -1.407654\n 0.935502\n 0.251627\n 6\n \n \n 19\n -4.746821\n 2.581163\n -0.471039\n 6\n \n \n 20\n -2.810052\n 3.318521\n 0.893683\n 6\n \n \n 21\n 0.704991\n -0.344826\n 0.248074\n 6\n \n \n 22\n -0.729010\n 2.041165\n 0.820505\n 6\n \n \n 23\n 2.783386\n -1.689660\n 0.774369\n 6\n \n \n 24\n 1.406165\n 0.937799\n 0.251299\n 6\n \n \n 25\n -1.482834\n 3.197057\n 1.205345\n 6\n \n \n 26\n 0.725849\n 2.042460\n 0.820082\n 6\n \n \n 27\n 2.729159\n 1.168597\n -0.305868\n 6\n \n \n 28\n 1.477735\n 3.199934\n 1.203922\n 6\n \n \n 29\n 3.310316\n 0.327651\n -1.297596\n 6\n \n \n 30\n 4.557742\n 0.598467\n -1.830647\n 6\n \n \n 31\n 3.444772\n 2.356905\n 0.057724\n 6\n \n \n 32\n 5.297971\n 1.722887\n -1.395174\n 6\n \n \n 33\n 2.804626\n 3.323567\n 0.891694\n 6\n \n \n 34\n 4.742446\n 2.588642\n -0.472830\n 6\n \n \n 35\n -4.511318\n -2.913670\n 1.107699\n 1\n \n \n 36\n -3.290649\n -0.792756\n 1.078204\n 1\n \n \n 37\n -2.753488\n -0.533178\n -1.653924\n 1\n \n \n 38\n -3.367382\n -5.022505\n 0.390320\n 1\n \n \n 39\n -4.967909\n -0.059479\n -2.595634\n 1\n \n \n 40\n -6.286805\n 1.907167\n -1.804930\n 1\n \n \n 41\n -0.970098\n -4.991132\n -0.101654\n 1\n \n \n 42\n 0.978702\n -4.989815\n -0.098341\n 1\n \n \n 43\n 3.375696\n -5.016808\n 0.395015\n 1\n \n \n 44\n 4.515869\n -2.905441\n 1.110854\n 1\n \n \n 45\n -5.283112\n 3.473457\n -0.160463\n 1\n \n \n 46\n -3.371980\n 4.193465\n 1.206870\n 1\n \n \n 47\n 3.291638\n -0.786579\n 1.079162\n 1\n \n \n 48\n 2.754291\n -0.529847\n -1.653484\n 1\n \n \n 49\n -0.993039\n 3.999556\n 1.742443\n 1\n \n \n 50\n 0.986670\n 4.002023\n 1.740461\n 1\n \n \n 51\n 4.967819\n -0.053048\n -2.595670\n 1\n \n \n 52\n 6.283442\n 1.916378\n -1.806409\n 1\n \n \n 53\n 3.365067\n 4.199771\n 1.204025\n 1\n \n \n 54\n 5.277255\n 3.482047\n -0.162865\n 1\n \n \n \n \n 26.0\n 0.001\n A\n \n \n 40.0\n 0.1323\n A\n \n \n 67.0\n 0.5364\n A\n \n \n 71.0\n 0.0007\n A\n \n \n 75.0\n 0.405\n A\n \n \n 101.0\n 0.3379\n A\n \n \n 105.0\n 0.0164\n A\n \n \n 117.0\n 0.5565\n A\n \n \n 174.0\n 0.9793\n A\n \n \n 177.0\n 0.8402\n A\n \n \n 183.0\n 0.2151\n A\n \n \n 186.0\n 0.6899\n A\n \n \n 226.0\n 0.1046\n A\n \n \n 226.0\n 0.1373\n A\n \n \n 256.0\n 0.9765\n A\n \n \n 284.0\n 0.0054\n A\n \n \n 295.0\n 1.034\n A\n \n \n 299.0\n 0.7627\n A\n \n \n 320.0\n 0.544\n A\n \n \n 352.0\n 1.785\n A\n \n \n 368.0\n 0.0445\n A\n \n \n 401.0\n 0.5178\n A\n \n \n 412.0\n 0.0625\n A\n \n \n 426.0\n 0.9796\n 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A\n \n \n 861.0\n 0.433\n A\n \n \n 864.0\n 0.0136\n A\n \n \n 869.0\n 3.778\n A\n \n \n 876.0\n 2.749\n A\n \n \n 884.0\n 2.6\n A\n \n \n 914.0\n 1.651\n A\n \n \n 936.0\n 1.159\n A\n \n \n 939.0\n 0.0123\n A\n \n \n 943.0\n 0.2204\n A\n \n \n 947.0\n 1.228\n A\n \n \n 952.0\n 3.976\n A\n \n \n 956.0\n 0.7329\n A\n \n \n 961.0\n 3.253\n A\n \n \n 981.0\n 0.3898\n A\n \n \n 982.0\n 0.1866\n A\n \n \n 985.0\n 0.2835\n A\n \n \n 985.0\n 0.6256\n A\n \n \n 998.0\n 0.8639\n A\n \n \n 1023.0\n 5.243\n A\n \n \n 1029.0\n 3.446\n A\n \n \n 1037.0\n 2.369\n A\n \n \n 1048.0\n 3.882\n A\n \n \n 1059.0\n 1.668\n A\n \n \n 1064.0\n 0.262\n A\n \n \n 1094.0\n 1.918\n A\n \n \n 1112.0\n 2.471\n A\n \n \n 1134.0\n 0.3423\n A\n \n \n 1134.0\n 0.5297\n A\n \n \n 1149.0\n 0.4448\n A\n \n \n 1159.0\n 0.2219\n A\n \n \n 1164.0\n 0.5848\n A\n \n \n 1170.0\n 0.0056\n A\n \n \n 1171.0\n 1.001\n A\n \n \n 1174.0\n 3.329\n A\n \n \n 1184.0\n 0.1204\n A\n \n \n 1193.0\n 3.099\n A\n \n \n 1210.0\n 0.7373\n A\n \n \n 1218.0\n 4.37\n A\n \n \n 1231.0\n 12.53\n A\n \n \n 1240.0\n 0.0092\n A\n \n \n 1254.0\n 1.924\n A\n \n \n 1263.0\n 0.1152\n A\n \n \n 1267.0\n 2.286\n A\n \n \n 1273.0\n 0.0029\n A\n \n \n 1308.0\n 0.0893\n A\n \n \n 1318.0\n 0.1617\n A\n \n \n 1321.0\n 0.4627\n A\n \n \n 1325.0\n 3.795\n A\n \n \n 1333.0\n 0.1169\n A\n \n \n 1334.0\n 1.512\n A\n \n \n 1347.0\n 1.557\n A\n \n \n 1349.0\n 0.4342\n A\n \n \n 1386.0\n 1.495\n A\n \n \n 1390.0\n 18.66\n A\n \n \n 1414.0\n 0.4856\n A\n \n \n 1417.0\n 0.0893\n A\n \n \n 1420.0\n 19.39\n A\n \n \n 1434.0\n 2.353\n A\n \n \n 1440.0\n 0.5704\n A\n \n \n 1443.0\n 5.067\n A\n \n \n 1472.0\n 15.7\n A\n \n \n 1486.0\n 4.398\n A\n \n \n 1491.0\n 9.771\n A\n \n \n 1493.0\n 1.123\n A\n \n \n 1514.0\n 1.732\n A\n \n \n 1533.0\n 0.0402\n A\n \n \n 1536.0\n 2.005\n A\n \n \n 1548.0\n 0.0008\n A\n \n \n 1574.0\n 4.324\n A\n \n \n 1580.0\n 3.422\n A\n \n \n 1584.0\n 2.09\n A\n \n \n 1586.0\n 0.0\n A\n \n \n 1591.0\n 1.318\n A\n \n \n 1595.0\n 0.5108\n A\n \n \n 3049.0\n 1.088\n A\n \n \n 3049.0\n 3.583\n A\n \n \n 3055.0\n 6.99\n A\n \n \n 3057.0\n 0.012\n A\n \n \n 3057.0\n 13.78\n A\n \n \n 3059.0\n 8.39\n A\n \n \n 3063.0\n 5.206\n A\n \n \n 3063.0\n 36.04\n A\n \n \n 3072.0\n 35.17\n A\n \n \n 3076.0\n 18.24\n A\n \n \n 3080.0\n 86.76\n A\n \n \n 3080.0\n 14.85\n A\n \n \n 3086.0\n 1.159\n A\n \n \n 3088.0\n 8.979\n A\n \n \n 3103.0\n 75.92\n A\n \n \n 3103.0\n 20.27\n A\n \n \n 3104.0\n 1.881\n A\n \n \n 3104.0\n 12.91\n A\n \n \n 3122.0\n 12.16\n A\n \n \n 3122.0\n 2.506\n A\n \n \n \n \n\n"},{"idBenzenoid":117,"inchi":"1S/C33H52/c1-2-9-21-18-29-24(16-20(21)8-1)17-22-10-7-11-23-19-30-27-14-4-3-12-25(27)26-13-5-6-15-28(26)32(30)33(29)31(22)23/h20-33H,1-19H2","smiles":"C1CCC2CC3C(CC2C1)CC1CCCC2CC4C5CCCCC5C5CCCCC5C4C3C12","selfies":"[C][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][O][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]","label":"2-9-10-11-19-21-29-39","nbHexagons":8,"nbCarbons":33,"nbHydrogens":19,"irregularity":0.7895,"graphFile":"p DIMACS 33 40 8\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne -2_8 -1_9\ne 0_8 -1_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C -1.486313 4.490244 0.177088 \nC -1.320791 3.077675 0.092284 \nC -0.390382 5.326094 0.373134 \nC -2.409636 2.216860 -0.141167 \nC -0.007323 2.507128 0.191951 \nC -2.273459 0.827276 -0.081668 \nC 0.898055 4.793358 0.464272 \nC 1.126064 3.395499 0.353417 \nC 2.420227 2.854193 0.402535 \nC 0.165831 1.093680 0.162267 \nC 2.657498 1.480703 0.144393 \nC -3.397927 -0.069409 -0.396876 \nC -1.002580 0.260190 0.263787 \nC -4.553182 0.406109 -1.058105 \nC -3.297480 -1.458826 -0.113340 \nC -5.577551 -0.452568 -1.437742 \nC 1.530730 0.583034 -0.051280 \nC -1.012091 -1.095328 0.837552 \nC 3.968491 0.993136 -0.011230 \nC 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1376.0\n 3.877\n A\n \n \n 1388.0\n 0.8337\n A\n \n \n 1407.0\n 0.5036\n A\n \n \n 1423.0\n 16.1\n A\n \n \n 1431.0\n 9.686\n A\n \n \n 1438.0\n 4.452\n A\n \n \n 1439.0\n 3.747\n A\n \n \n 1461.0\n 2.281\n A\n \n \n 1472.0\n 25.92\n A\n \n \n 1479.0\n 7.596\n A\n \n \n 1493.0\n 2.182\n A\n \n \n 1496.0\n 5.461\n A\n \n \n 1523.0\n 1.665\n A\n \n \n 1525.0\n 2.015\n A\n \n \n 1532.0\n 1.775\n A\n \n \n 1541.0\n 4.807\n A\n \n \n 1555.0\n 0.2823\n A\n \n \n 1562.0\n 0.685\n A\n \n \n 1581.0\n 1.404\n A\n \n \n 1586.0\n 0.1216\n A\n \n \n 1595.0\n 3.398\n A\n \n \n 3046.0\n 3.779\n A\n \n \n 3049.0\n 4.51\n A\n \n \n 3051.0\n 5.167\n A\n \n \n 3054.0\n 1.106\n A\n \n \n 3055.0\n 13.18\n A\n \n \n 3057.0\n 0.2981\n A\n \n \n 3058.0\n 2.655\n A\n \n \n 3062.0\n 17.14\n A\n \n \n 3068.0\n 35.71\n A\n \n \n 3070.0\n 36.25\n A\n \n \n 3074.0\n 17.58\n A\n \n \n 3078.0\n 4.723\n A\n \n \n 3080.0\n 58.12\n A\n \n \n 3083.0\n 55.51\n A\n \n \n 3086.0\n 4.902\n A\n \n \n 3093.0\n 3.655\n A\n \n \n 3094.0\n 44.57\n A\n \n \n 3097.0\n 46.01\n A\n \n \n 3114.0\n 6.449\n A\n \n \n \n \n\n"},{"idBenzenoid":118,"inchi":"1S/C36H56/c1-2-14-27-26(13-1)31-19-25-17-23-11-3-7-21-9-5-15-28(34(21)23)30(25)20-32(31)33-18-24-12-4-8-22-10-6-16-29(35(22)24)36(27)33/h21-36H,1-20H2","smiles":"C1CC2CCCC3C4CC5C(CC4CC(C1)C23)C1CCCCC1C1C5CC2CCCC3CCCC1C32","selfies":"[C][C][C][C][C][C][C][C][C][C][C][Branch1][P][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][S][C][Ring1][#C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][C][C][C][C][C][C][Ring1][N][C][Ring1][=Branch1][Ring1][#Branch2]","label":"3-9-10-11-12-19-22-23-32","nbHexagons":9,"nbCarbons":36,"nbHydrogens":20,"irregularity":0.8,"graphFile":"p DIMACS 36 44 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -6_7\ne -1_6 -2_7\ne -2_7 -2_8\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -6_8\ne -6_8 -6_7\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne -1_9 -1_10\ne -3_10 -4_11\ne -3_10 -2_11\ne -4_11 -4_12\ne -1_10 -2_11\ne -1_10 0_11\ne -2_11 -2_12\ne 0_11 0_12\ne -4_12 -3_13\ne -2_12 -3_13\ne -2_12 -1_13\ne 0_12 -1_13\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \nh -3_10 -2_11 -2_12 -3_13 -4_12 -4_11 \nh -1_10 0_11 0_12 -1_13 -2_12 -2_11 \n","geometry":"C 6.32548 1.40815 0.44741\nC 5.01072 0.90455 0.27059\nC 7.43034 0.55115 0.46436\nC 3.88759 1.75477 0.24836\nC 4.81861 -0.51784 0.10662\nC 2.57418 1.25646 0.07480\nC 7.26205 -0.82082 0.30581\nC 5.96373 -1.38290 0.12376\nC 5.77639 -2.77811 -0.04220\nC 3.50768 -1.06187 -0.07307\nC 4.50172 -3.29791 -0.22246\nC 1.45989 2.12578 0.06027\nC 2.35337 -0.15697 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5\n 4.81861\n -0.51784\n 0.10662\n 6\n \n \n 6\n 2.57418\n 1.25646\n 0.07480\n 6\n \n \n 7\n 7.26205\n -0.82082\n 0.30581\n 6\n \n \n 8\n 5.96373\n -1.38290\n 0.12376\n 6\n \n \n 9\n 5.77639\n -2.77811\n -0.04220\n 6\n \n \n 10\n 3.50768\n -1.06187\n -0.07307\n 6\n \n \n 11\n 4.50172\n -3.29791\n -0.22246\n 6\n \n \n 12\n 1.45989\n 2.12578\n 0.06027\n 6\n \n \n 13\n 2.35337\n -0.15697\n -0.08207\n 6\n \n \n 14\n 0.15040\n 1.67454\n -0.10479\n 6\n \n \n 15\n 3.38221\n -2.45505\n -0.23968\n 6\n \n \n 16\n 1.03234\n -0.60065\n -0.21128\n 6\n \n \n 17\n -0.98995\n 2.59229\n -0.20540\n 6\n \n \n 18\n -0.07615\n 0.26396\n -0.22564\n 6\n \n \n 19\n -0.79967\n 3.97887\n -0.39163\n 6\n \n \n 20\n -2.32206\n 2.07201\n -0.18067\n 6\n \n \n 21\n -1.86840\n 4.84573\n -0.58344\n 6\n \n \n 22\n -1.45038\n -0.25277\n -0.26116\n 6\n \n \n 23\n -3.38786\n 2.97137\n -0.45198\n 6\n \n \n 24\n -2.54295\n 0.63588\n -0.01138\n 6\n \n \n 25\n -3.17246\n 4.33011\n -0.63928\n 6\n \n \n 26\n -1.71480\n 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1.935\n A\n \n \n 794.0\n 0.9104\n A\n \n \n 799.0\n 1.711\n A\n \n \n 806.0\n 6.727\n A\n \n \n 810.0\n 2.025\n A\n \n \n 835.0\n 40.19\n A\n \n \n 842.0\n 39.91\n A\n \n \n 862.0\n 0.3285\n A\n \n \n 865.0\n 2.147\n A\n \n \n 865.0\n 0.5199\n A\n \n \n 871.0\n 31.45\n A\n \n \n 876.0\n 6.179\n A\n \n \n 887.0\n 6.777\n A\n \n \n 890.0\n 14.59\n A\n \n \n 898.0\n 0.5534\n A\n \n \n 902.0\n 0.0623\n A\n \n \n 904.0\n 1.124\n A\n \n \n 948.0\n 1.59\n A\n \n \n 958.0\n 0.0092\n A\n \n \n 960.0\n 0.4834\n A\n \n \n 966.0\n 1.508\n A\n \n \n 969.0\n 0.6297\n A\n \n \n 983.0\n 4.129\n A\n \n \n 992.0\n 0.3468\n A\n \n \n 1021.0\n 0.2144\n A\n \n \n 1039.0\n 0.9329\n A\n \n \n 1043.0\n 2.052\n A\n \n \n 1056.0\n 3.839\n A\n \n \n 1072.0\n 0.6906\n A\n \n \n 1078.0\n 2.79\n A\n \n \n 1084.0\n 0.7451\n A\n \n \n 1091.0\n 1.538\n A\n \n \n 1103.0\n 1.716\n A\n \n \n 1116.0\n 0.7298\n A\n \n \n 1119.0\n 2.846\n A\n \n \n 1165.0\n 0.6363\n A\n \n \n 1166.0\n 3.08\n A\n \n \n 1172.0\n 3.509\n A\n \n \n 1176.0\n 1.925\n A\n \n \n 1181.0\n 0.2421\n A\n \n \n 1184.0\n 1.727\n A\n \n \n 1193.0\n 2.155\n A\n \n \n 1204.0\n 0.587\n A\n \n \n 1214.0\n 0.6763\n A\n \n \n 1218.0\n 1.996\n A\n \n \n 1226.0\n 1.856\n A\n \n \n 1237.0\n 2.505\n A\n \n \n 1244.0\n 1.008\n A\n \n \n 1259.0\n 3.705\n A\n \n \n 1282.0\n 1.751\n A\n \n \n 1288.0\n 2.207\n A\n \n \n 1298.0\n 3.613\n A\n \n \n 1302.0\n 0.335\n A\n \n \n 1313.0\n 1.872\n A\n \n \n 1319.0\n 1.795\n A\n \n \n 1325.0\n 1.955\n A\n \n \n 1331.0\n 2.03\n A\n \n \n 1343.0\n 1.428\n A\n \n \n 1346.0\n 0.291\n A\n \n \n 1360.0\n 3.242\n A\n \n \n 1376.0\n 5.556\n A\n \n \n 1386.0\n 0.8606\n A\n \n \n 1407.0\n 6.166\n A\n \n \n 1417.0\n 2.467\n A\n \n \n 1419.0\n 6.235\n A\n \n \n 1429.0\n 20.2\n A\n \n \n 1437.0\n 4.233\n A\n \n \n 1447.0\n 2.352\n A\n \n \n 1450.0\n 10.69\n A\n \n \n 1471.0\n 27.29\n A\n \n \n 1487.0\n 4.069\n A\n \n \n 1498.0\n 0.8409\n A\n \n \n 1500.0\n 7.043\n A\n \n \n 1509.0\n 5.938\n A\n \n \n 1517.0\n 14.13\n A\n \n \n 1521.0\n 3.749\n A\n \n \n 1528.0\n 11.25\n A\n \n \n 1536.0\n 3.867\n A\n \n \n 1540.0\n 0.0915\n A\n \n \n 1542.0\n 3.891\n A\n \n \n 1556.0\n 5.743\n A\n \n \n 1566.0\n 1.166\n A\n \n \n 1580.0\n 0.2236\n A\n \n \n 3050.0\n 8.011\n A\n \n \n 3051.0\n 1.446\n A\n \n \n 3052.0\n 0.783\n A\n \n \n 3053.0\n 4.396\n A\n \n \n 3054.0\n 4.299\n A\n \n \n 3058.0\n 0.8134\n A\n \n \n 3061.0\n 10.59\n A\n \n \n 3062.0\n 12.98\n A\n \n \n 3071.0\n 55.85\n A\n \n \n 3071.0\n 5.835\n A\n \n \n 3072.0\n 48.71\n A\n \n \n 3077.0\n 12.04\n A\n \n \n 3078.0\n 34.18\n A\n \n \n 3079.0\n 78.04\n A\n \n \n 3080.0\n 32.1\n A\n \n \n 3089.0\n 8.06\n A\n \n \n 3094.0\n 39.41\n A\n \n \n 3103.0\n 3.28\n A\n \n \n 3115.0\n 15.28\n A\n \n \n 3115.0\n 9.503\n A\n \n \n \n \n\n"},{"idBenzenoid":119,"inchi":"1S/C33H50/c1-2-11-23-19(6-1)14-22-15-20-9-3-10-21-16-26-24-12-4-7-18-8-5-13-25(30(18)24)28-17-27(23)31(22)33(29(20)21)32(26)28/h18-33H,1-17H2","smiles":"C1CCC2C(C1)CC1CC3CCCC4CC5C6CCCC7CCCC(C8CC2C1C(C34)C58)C76","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][C][Branch1][Branch2][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][Ring1][P][Ring1][#Branch1][C][Ring1][=N][Ring1][P]","label":"2-9-10-11-12-19-20-29-39","nbHexagons":9,"nbCarbons":33,"nbHydrogens":17,"irregularity":0.7647,"graphFile":"p DIMACS 33 41 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 3_6 2_7\ne 3_6 4_7\ne 2_7 2_8\ne 4_7 4_8\ne -4_8 -3_9\ne -2_8 -3_9\ne 2_8 3_9\ne 4_8 3_9\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh 3_6 4_7 4_8 3_9 2_8 2_7 \n","geometry":"C 3.835057 2.821479 0.000000 \nC 2.575097 2.169339 0.000000 \nC 5.018497 2.082879 0.000000 \nC 1.355007 2.901009 0.000000 \nC 2.523987 0.746199 0.000000 \nC 0.113897 2.290139 0.000000 \nC 4.983197 0.687439 0.000000 \nC 3.747937 -0.009001 0.000000 \nC 3.679497 -1.420051 0.000000 \nC 1.255877 0.082399 0.000000 \nC 2.445347 -2.105141 0.000000 \nC -1.142233 3.070319 -0.000000 \nC 0.047457 0.847869 0.000000 \nC -1.147733 4.465429 -0.000000 \nC -2.399753 2.378279 -0.000000 \nC -2.346313 5.206039 -0.000000 \nC 1.210137 -1.347811 0.000000 \nC -1.208293 0.163289 -0.000000 \nC 2.382537 -3.509081 0.000000 \nC -0.041863 -2.015761 -0.000000 \nC 1.151497 -4.207281 0.000000 \nC -3.620973 3.138809 -0.000000 \nC -2.464863 0.943679 -0.000000 \nC -3.564033 4.558369 -0.000000 \nC -4.870153 2.461129 -0.000000 \nC -1.215513 -1.229051 -0.000000 \nC -3.719433 0.333959 -0.000000 \nC -0.086543 -3.476071 -0.000000 \nC 1.120787 -5.631791 0.000000 \nC -1.292733 -4.216111 -0.000000 \nC -0.076683 -6.320501 -0.000000 \nC -4.913453 1.083109 -0.000000 \nC -1.294583 -5.604531 -0.000000 \nH 3.866197 3.906839 0.000000 \nH 5.974307 2.597059 0.000000 \nH 1.435617 3.981519 0.000000 \nH 5.906697 0.116359 0.000000 \nH 4.601077 -1.995431 0.000000 \nH -0.214613 5.014729 0.000000 \nH -2.301043 6.290309 -0.000000 \nH 3.308227 -4.078081 0.000000 \nH -4.493413 5.119809 -0.000000 \nH -5.784133 3.047279 -0.000000 \nH -2.166273 -1.740491 -0.000000 \nH -3.803733 -0.745411 -0.000000 \nH 2.065247 -6.168431 0.000000 \nH -2.245783 -3.700881 -0.000000 \nH -0.085563 -7.405641 -0.000000 \nH -5.866213 0.563549 -0.000000 \nH -2.237283 -6.142041 -0.000000 \n","weight":413.4894,"diameter":4,"frequencies":"9.0 44.0 57.0 82.0 122.0 127.0 132.0 160.0 202.0 215.0 219.0 244.0 259.0 268.0 282.0 313.0 331.0 332.0 353.0 358.0 436.0 444.0 455.0 463.0 464.0 486.0 496.0 511.0 520.0 523.0 539.0 550.0 566.0 566.0 592.0 592.0 600.0 607.0 620.0 628.0 642.0 665.0 676.0 694.0 707.0 716.0 735.0 735.0 746.0 754.0 763.0 769.0 773.0 780.0 794.0 811.0 827.0 842.0 849.0 857.0 863.0 863.0 875.0 877.0 882.0 887.0 891.0 904.0 935.0 962.0 963.0 974.0 976.0 976.0 1032.0 1038.0 1049.0 1059.0 1083.0 1089.0 1102.0 1112.0 1143.0 1155.0 1166.0 1172.0 1176.0 1178.0 1189.0 1192.0 1211.0 1214.0 1230.0 1238.0 1268.0 1273.0 1289.0 1303.0 1314.0 1323.0 1335.0 1337.0 1349.0 1354.0 1360.0 1362.0 1384.0 1396.0 1410.0 1419.0 1426.0 1438.0 1449.0 1455.0 1473.0 1482.0 1493.0 1503.0 1523.0 1537.0 1541.0 1549.0 1550.0 1575.0 1579.0 1580.0 1595.0 3049.0 3051.0 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51.22 47.23 0.7165 27.09 15.48","zeroPointEnergy":0.393188,"finalEnergy":-1267.562128,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C33H50/c1-2-11-23-19(6-1)14-22-15-20-9-3-10-21-16-26-24-12-4-7-18-8-5-13-25(30(18)24)28-17-27(23)31(22)33(29(20)21)32(26)28/h18-33H,1-17H2\n \n 413.4894\n -1267.562128\n 0.393188\n C33H17\n 0\n Cs\n B3LYP\n 4\n 0\n 9\n 4\n 0\n \n \n 1\n 3.835057\n 2.821479\n 0.000000\n 6\n \n \n 2\n 2.575097\n 2.169339\n 0.000000\n 6\n \n \n 3\n 5.018497\n 2.082879\n 0.000000\n 6\n \n \n 4\n 1.355007\n 2.901009\n 0.000000\n 6\n \n \n 5\n 2.523987\n 0.746199\n 0.000000\n 6\n \n \n 6\n 0.113897\n 2.290139\n 0.000000\n 6\n \n \n 7\n 4.983197\n 0.687439\n 0.000000\n 6\n \n \n 8\n 3.747937\n -0.009001\n 0.000000\n 6\n \n \n 9\n 3.679497\n -1.420051\n 0.000000\n 6\n \n \n 10\n 1.255877\n 0.082399\n 0.000000\n 6\n \n \n 11\n 2.445347\n -2.105141\n 0.000000\n 6\n \n \n 12\n -1.142233\n 3.070319\n -0.000000\n 6\n \n \n 13\n 0.047457\n 0.847869\n 0.000000\n 6\n \n \n 14\n -1.147733\n 4.465429\n -0.000000\n 6\n \n \n 15\n -2.399753\n 2.378279\n -0.000000\n 6\n \n \n 16\n -2.346313\n 5.206039\n -0.000000\n 6\n \n \n 17\n 1.210137\n -1.347811\n 0.000000\n 6\n \n \n 18\n -1.208293\n 0.163289\n -0.000000\n 6\n \n \n 19\n 2.382537\n -3.509081\n 0.000000\n 6\n \n \n 20\n -0.041863\n -2.015761\n -0.000000\n 6\n \n \n 21\n 1.151497\n -4.207281\n 0.000000\n 6\n \n \n 22\n -3.620973\n 3.138809\n -0.000000\n 6\n \n \n 23\n -2.464863\n 0.943679\n -0.000000\n 6\n \n \n 24\n -3.564033\n 4.558369\n -0.000000\n 6\n \n \n 25\n -4.870153\n 2.461129\n -0.000000\n 6\n \n \n 26\n -1.215513\n -1.229051\n -0.000000\n 6\n \n \n 27\n -3.719433\n 0.333959\n -0.000000\n 6\n \n \n 28\n -0.086543\n -3.476071\n -0.000000\n 6\n \n \n 29\n 1.120787\n -5.631791\n 0.000000\n 6\n \n \n 30\n -1.292733\n -4.216111\n -0.000000\n 6\n \n \n 31\n -0.076683\n -6.320501\n -0.000000\n 6\n \n \n 32\n 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57.0\n 1.009\n A\"\n \n \n 82.0\n 0.0467\n A\"\n \n \n 122.0\n 0.341\n A\"\n \n \n 127.0\n 0.099\n A'\n \n \n 132.0\n 0.202\n A\"\n \n \n 160.0\n 0.555\n A\"\n \n \n 202.0\n 0.0751\n A\"\n \n \n 215.0\n 0.2165\n A'\n \n \n 219.0\n 0.0012\n A\"\n \n \n 244.0\n 1.455\n A\"\n \n \n 259.0\n 0.0334\n A\"\n \n \n 268.0\n 0.0702\n A'\n \n \n 282.0\n 0.4285\n A'\n \n \n 313.0\n 2.497\n A\"\n \n \n 331.0\n 0.1139\n A'\n \n \n 332.0\n 0.0033\n A\"\n \n \n 353.0\n 2.763\n A\"\n \n \n 358.0\n 0.0972\n A'\n \n \n 436.0\n 0.897\n A\"\n \n \n 444.0\n 1.026\n A'\n \n \n 455.0\n 1.935\n A\"\n \n \n 463.0\n 1.095\n A\"\n \n \n 464.0\n 0.4156\n A'\n \n \n 486.0\n 0.6372\n A'\n \n \n 496.0\n 0.4657\n A\"\n \n \n 511.0\n 1.107\n A'\n \n \n 520.0\n 0.7302\n A'\n \n \n 523.0\n 0.138\n A\"\n \n \n 539.0\n 2.701\n A'\n \n \n 550.0\n 0.0508\n A\"\n \n \n 566.0\n 1.349\n A\"\n \n \n 566.0\n 3.622\n A'\n \n \n 592.0\n 0.0769\n A\"\n \n \n 592.0\n 3.609\n A'\n \n \n 600.0\n 0.3549\n A\"\n \n \n 607.0\n 6.638\n A'\n \n \n 620.0\n 7.328\n A\"\n \n \n 628.0\n 1.138\n A'\n \n \n 642.0\n 0.4105\n A\"\n \n \n 665.0\n 1.384\n A'\n \n \n 676.0\n 0.1122\n A'\n \n \n 694.0\n 0.2758\n A'\n \n \n 707.0\n 6.11\n A\"\n \n \n 716.0\n 12.62\n A\"\n \n \n 735.0\n 22.29\n A\"\n \n \n 735.0\n 0.3139\n A'\n \n \n 746.0\n 6.761\n A\"\n \n \n 754.0\n 13.76\n A\"\n \n \n 763.0\n 4.617\n A\"\n \n \n 769.0\n 44.93\n A\"\n \n \n 773.0\n 0.1641\n A\"\n \n \n 780.0\n 1.14\n A'\n \n \n 794.0\n 4.356\n A'\n \n \n 811.0\n 0.6494\n A\"\n \n \n 827.0\n 64.21\n A\"\n \n \n 842.0\n 11.37\n A\"\n \n \n 849.0\n 3.375\n A\"\n \n \n 857.0\n 2.603\n A'\n \n \n 863.0\n 10.01\n A\"\n \n \n 863.0\n 0.5987\n A'\n \n \n 875.0\n 1.409\n A'\n \n \n 877.0\n 67.84\n A\"\n \n \n 882.0\n 0.4277\n A\"\n \n \n 887.0\n 5.352\n A'\n \n \n 891.0\n 4.608\n A\"\n \n \n 904.0\n 0.8297\n A\"\n \n \n 935.0\n 4.122\n A\"\n \n \n 962.0\n 1.137\n A\"\n \n \n 963.0\n 0.1883\n A\"\n \n \n 974.0\n 2.092\n A\"\n \n \n 976.0\n 1.068\n A'\n \n \n 976.0\n 0.0456\n A\"\n \n \n 1032.0\n 3.337\n A'\n \n \n 1038.0\n 3.479\n A'\n \n \n 1049.0\n 0.6335\n A'\n \n \n 1059.0\n 4.505\n A'\n \n \n 1083.0\n 2.47\n A'\n \n \n 1089.0\n 0.9975\n A'\n \n \n 1102.0\n 0.7108\n A'\n \n \n 1112.0\n 0.2075\n A'\n \n \n 1143.0\n 0.0025\n A'\n \n \n 1155.0\n 0.6957\n A'\n \n \n 1166.0\n 3.752\n A'\n \n \n 1172.0\n 0.4755\n A'\n \n \n 1176.0\n 0.9883\n A'\n \n \n 1178.0\n 3.11\n A'\n \n \n 1189.0\n 0.8965\n A'\n \n \n 1192.0\n 0.3724\n A'\n \n \n 1211.0\n 0.1966\n A'\n \n \n 1214.0\n 0.6712\n A'\n \n \n 1230.0\n 3.535\n A'\n \n \n 1238.0\n 8.236\n A'\n \n \n 1268.0\n 1.248\n A'\n \n \n 1273.0\n 1.699\n A'\n \n \n 1289.0\n 0.255\n A'\n \n \n 1303.0\n 1.515\n A'\n \n \n 1314.0\n 1.399\n A'\n \n \n 1323.0\n 3.884\n A'\n \n \n 1335.0\n 1.986\n A'\n \n \n 1337.0\n 1.37\n A'\n \n \n 1349.0\n 0.7337\n A'\n \n \n 1354.0\n 5.982\n A'\n \n \n 1360.0\n 3.883\n A'\n \n \n 1362.0\n 3.568\n A'\n \n \n 1384.0\n 21.98\n A'\n \n \n 1396.0\n 2.94\n A'\n \n \n 1410.0\n 11.19\n A'\n \n \n 1419.0\n 4.314\n A'\n \n \n 1426.0\n 2.332\n A'\n \n \n 1438.0\n 3.721\n A'\n \n \n 1449.0\n 9.157\n A'\n \n \n 1455.0\n 0.0331\n A'\n \n \n 1473.0\n 6.373\n A'\n \n \n 1482.0\n 0.0585\n A'\n \n \n 1493.0\n 7.47\n A'\n \n \n 1503.0\n 4.992\n A'\n \n \n 1523.0\n 3.552\n A'\n \n \n 1537.0\n 0.0182\n A'\n \n \n 1541.0\n 5.764\n A'\n \n \n 1549.0\n 0.2304\n A'\n \n \n 1550.0\n 2.738\n A'\n \n \n 1575.0\n 6.33\n A'\n \n \n 1579.0\n 32.92\n A'\n \n \n 1580.0\n 6.453\n A'\n \n \n 1595.0\n 5.016\n A'\n \n \n 3049.0\n 0.0769\n A'\n \n \n 3051.0\n 0.6944\n A'\n \n \n 3052.0\n 3.593\n A'\n \n \n 3053.0\n 3.248\n A'\n \n \n 3055.0\n 7.766\n A'\n \n \n 3055.0\n 14.88\n A'\n \n \n 3062.0\n 15.25\n A'\n \n \n 3062.0\n 15.27\n A'\n \n \n 3071.0\n 27.01\n A'\n \n \n 3072.0\n 65.32\n A'\n \n \n 3077.0\n 50.71\n A'\n \n \n 3078.0\n 15.14\n A'\n \n \n 3080.0\n 51.22\n A'\n \n \n 3089.0\n 47.23\n A'\n \n \n 3093.0\n 0.7165\n A'\n \n \n 3097.0\n 27.09\n A'\n \n \n 3124.0\n 15.48\n A'\n \n \n \n \n\n"},{"idBenzenoid":120,"inchi":"1S/C34H18/c1-4-19-6-3-9-27-28-17-26-15-24-13-12-21-11-10-20-5-2-8-23-16-30(33(24)34(21)32(20)23)29(26)18-25(28)14-22(7-1)31(19)27/h1-18H","smiles":"c1cc2cccc3c4cc5cc6ccc7ccc8cccc9cc(c5cc4cc(c1)c23)c6c7c89","selfies":"[C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Ring1][S][=C][C][Ring2][Ring1][Ring2][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=C][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1][=C][Ring1][P][Ring1][=N]","label":"3-12-13-18-19-20-21-22-28","nbHexagons":9,"nbCarbons":34,"nbHydrogens":18,"irregularity":0.5,"graphFile":"p DIMACS 34 42 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 -2_3\ne -1_2 0_3\ne -2_3 -2_4\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -2_4 -3_5\ne -2_4 -1_5\ne -3_5 -3_6\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne -5_6 -6_7\ne -5_6 -4_7\ne -6_7 -7_6\ne -6_7 -6_8\ne -7_6 -8_7\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -4_8\ne -1_6 -2_7\ne -2_7 -2_8\ne -6_8 -7_9\ne -6_8 -5_9\ne -7_9 -8_8\ne -7_9 -7_10\ne -8_8 -8_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -3_9 -3_10\ne -7_10 -6_11\ne -5_10 -6_11\ne -5_10 -4_11\ne -3_10 -4_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh -1_2 0_3 0_4 -1_5 -2_4 -2_3 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -2_4 -1_5 -1_6 -2_7 -3_6 -3_5 \nh -7_6 -6_7 -6_8 -7_9 -8_8 -8_7 \nh -5_6 -4_7 -4_8 -5_9 -6_8 -6_7 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -6_8 -5_9 -5_10 -6_11 -7_10 -7_9 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \n","geometry":"C 5.514402 2.287819 -0.000000 \nC 4.112542 2.307639 0.000000 \nC 6.257682 3.482279 0.000000 \nC 3.343722 1.100669 -0.000000 \nC 3.423502 3.571199 0.000000 \nC 1.962332 1.100759 0.000000 \nC 5.613792 4.707659 0.000000 \nC 4.190562 4.783409 0.000000 \nC 3.511342 6.029829 0.000000 \nC 1.991082 3.624739 0.000000 \nC 2.128262 6.070799 0.000000 \nC 1.223792 -0.130781 -0.000000 \nC 1.223792 2.363319 0.000000 \nC -0.149308 -0.189511 -0.000000 \nC 1.375842 4.882099 0.000000 \nC -0.149308 2.304579 0.000000 \nC -0.309988 -2.697831 -0.000000 \nC -1.049138 -3.917311 -0.000000 \nC -0.916708 -1.452801 -0.000000 \nC -0.415088 -5.180841 -0.000000 \nC -2.478688 -3.861031 -0.000000 \nC -1.167648 -6.354901 -0.000000 \nC -0.886858 1.073279 0.000000 \nC -2.363218 -1.389231 -0.000000 \nC -2.269598 1.072379 0.000000 \nC -3.243108 -5.071161 -0.000000 \nC -3.131068 -2.592311 -0.000000 \nC -2.565678 -6.306291 -0.000000 \nC -4.677548 -4.976791 -0.000000 \nC -3.035598 -0.131941 0.000000 \nC -4.563958 -2.534841 -0.000000 \nC -4.453308 -0.104141 0.000000 \nC -5.306278 -3.761211 -0.000000 \nC -5.196708 -1.271051 0.000000 \nH 6.027932 1.330899 -0.000000 \nH 7.342092 3.438159 -0.000000 \nH 3.875392 0.152659 -0.000000 \nH 6.185242 5.630959 0.000000 \nH 4.092672 6.946969 0.000000 \nH 1.611882 7.025409 0.000000 \nH 1.813272 -1.041721 -0.000000 \nH 0.294922 4.958949 0.000000 \nH -0.738768 3.215379 0.000000 \nH 0.771622 -2.779221 -0.000000 \nH 0.669912 -5.227381 -0.000000 \nH -0.664118 -7.316371 -0.000000 \nH -2.800558 2.020779 0.000000 \nH -3.142588 -7.226341 -0.000000 \nH -5.256118 -5.895821 -0.000000 \nH -4.953678 0.859799 0.000000 \nH -6.391078 -3.705261 -0.000000 \nH -6.281868 -1.226341 0.000000 \n","weight":426.50808,"diameter":5,"frequencies":"18.0 28.0 62.0 80.0 94.0 116.0 147.0 169.0 169.0 193.0 207.0 222.0 245.0 254.0 279.0 316.0 336.0 368.0 386.0 395.0 398.0 418.0 418.0 438.0 461.0 464.0 471.0 489.0 498.0 506.0 506.0 524.0 528.0 541.0 556.0 570.0 582.0 600.0 601.0 611.0 629.0 633.0 658.0 667.0 691.0 696.0 709.0 714.0 741.0 755.0 758.0 760.0 764.0 774.0 786.0 787.0 798.0 806.0 816.0 832.0 838.0 845.0 856.0 869.0 876.0 880.0 894.0 897.0 901.0 908.0 911.0 940.0 951.0 964.0 964.0 967.0 973.0 974.0 1042.0 1058.0 1060.0 1075.0 1081.0 1102.0 1121.0 1141.0 1149.0 1171.0 1175.0 1176.0 1180.0 1185.0 1203.0 1212.0 1219.0 1234.0 1241.0 1247.0 1264.0 1272.0 1291.0 1297.0 1312.0 1322.0 1338.0 1351.0 1355.0 1364.0 1371.0 1375.0 1398.0 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1.646 4.301 1.586 19.93 0.1239 4.756 0.7992 7.981 4.806 13.42 13.65 0.0594 18.15 11.55 9.385 0.1333 8.719 2.082 2.824 6.536 7.203 22.44 4.029 6.763 8.747 2.475 7.436 22.88 28.73 19.83 110.6 24.56 4.619 94.05 82.78 36.93","zeroPointEnergy":0.411207,"finalEnergy":-1306.254436,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C34H18/c1-4-19-6-3-9-27-28-17-26-15-24-13-12-21-11-10-20-5-2-8-23-16-30(33(24)34(21)32(20)23)29(26)18-25(28)14-22(7-1)31(19)27/h1-18H\n \n 426.50808\n -1306.254436\n 0.411207\n C34H18\n 0\n Cs\n B3LYP\n 5\n 4\n 9\n 0\n 0\n \n \n 1\n 5.514402\n 2.287819\n -0.000000\n 6\n \n \n 2\n 4.112542\n 2.307639\n 0.000000\n 6\n \n \n 3\n 6.257682\n 3.482279\n 0.000000\n 6\n \n \n 4\n 3.343722\n 1.100669\n -0.000000\n 6\n \n \n 5\n 3.423502\n 3.571199\n 0.000000\n 6\n \n \n 6\n 1.962332\n 1.100759\n 0.000000\n 6\n \n \n 7\n 5.613792\n 4.707659\n 0.000000\n 6\n \n \n 8\n 4.190562\n 4.783409\n 0.000000\n 6\n \n \n 9\n 3.511342\n 6.029829\n 0.000000\n 6\n \n \n 10\n 1.991082\n 3.624739\n 0.000000\n 6\n \n \n 11\n 2.128262\n 6.070799\n 0.000000\n 6\n \n \n 12\n 1.223792\n -0.130781\n -0.000000\n 6\n \n \n 13\n 1.223792\n 2.363319\n 0.000000\n 6\n \n \n 14\n -0.149308\n -0.189511\n -0.000000\n 6\n \n \n 15\n 1.375842\n 4.882099\n 0.000000\n 6\n \n \n 16\n -0.149308\n 2.304579\n 0.000000\n 6\n \n \n 17\n -0.309988\n -2.697831\n -0.000000\n 6\n \n \n 18\n -1.049138\n -3.917311\n -0.000000\n 6\n \n \n 19\n -0.916708\n -1.452801\n -0.000000\n 6\n \n \n 20\n -0.415088\n -5.180841\n -0.000000\n 6\n \n \n 21\n -2.478688\n -3.861031\n -0.000000\n 6\n \n \n 22\n -1.167648\n -6.354901\n -0.000000\n 6\n \n \n 23\n -0.886858\n 1.073279\n 0.000000\n 6\n \n \n 24\n -2.363218\n -1.389231\n -0.000000\n 6\n \n \n 25\n -2.269598\n 1.072379\n 0.000000\n 6\n \n \n 26\n -3.243108\n -5.071161\n -0.000000\n 6\n \n \n 27\n -3.131068\n -2.592311\n -0.000000\n 6\n \n \n 28\n -2.565678\n -6.306291\n -0.000000\n 6\n \n \n 29\n -4.677548\n -4.976791\n -0.000000\n 6\n \n \n 30\n -3.035598\n -0.131941\n 0.000000\n 6\n \n \n 31\n -4.563958\n -2.534841\n -0.000000\n 6\n \n \n 32\n -4.453308\n -0.104141\n 0.000000\n 6\n \n \n 33\n -5.306278\n -3.761211\n -0.000000\n 6\n \n \n 34\n -5.196708\n -1.271051\n 0.000000\n 6\n \n \n 35\n 6.027932\n 1.330899\n -0.000000\n 1\n \n \n 36\n 7.342092\n 3.438159\n -0.000000\n 1\n \n \n 37\n 3.875392\n 0.152659\n -0.000000\n 1\n \n \n 38\n 6.185242\n 5.630959\n 0.000000\n 1\n \n \n 39\n 4.092672\n 6.946969\n 0.000000\n 1\n \n \n 40\n 1.611882\n 7.025409\n 0.000000\n 1\n \n \n 41\n 1.813272\n -1.041721\n -0.000000\n 1\n \n \n 42\n 0.294922\n 4.958949\n 0.000000\n 1\n \n \n 43\n -0.738768\n 3.215379\n 0.000000\n 1\n \n \n 44\n 0.771622\n -2.779221\n -0.000000\n 1\n \n \n 45\n 0.669912\n -5.227381\n -0.000000\n 1\n \n \n 46\n -0.664118\n -7.316371\n -0.000000\n 1\n \n \n 47\n -2.800558\n 2.020779\n 0.000000\n 1\n \n \n 48\n 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A\"\n \n \n 489.0\n 0.035\n A'\n \n \n 498.0\n 0.0227\n A\"\n \n \n 506.0\n 1.146\n A'\n \n \n 506.0\n 1.187\n A\"\n \n \n 524.0\n 1.997\n A\"\n \n \n 528.0\n 2.143\n A'\n \n \n 541.0\n 0.2722\n A'\n \n \n 556.0\n 3.222\n A'\n \n \n 570.0\n 0.1867\n A\"\n \n \n 582.0\n 2.586\n A'\n \n \n 600.0\n 11.28\n A'\n \n \n 601.0\n 5.315\n A\"\n \n \n 611.0\n 2.238\n A\"\n \n \n 629.0\n 0.4656\n A'\n \n \n 633.0\n 0.0044\n A\"\n \n \n 658.0\n 1.383\n A'\n \n \n 667.0\n 4.055\n A\"\n \n \n 691.0\n 22.45\n A'\n \n \n 696.0\n 2.78\n A\"\n \n \n 709.0\n 0.2627\n A'\n \n \n 714.0\n 1.319\n A\"\n \n \n 741.0\n 9.948\n A\"\n \n \n 755.0\n 0.6342\n A'\n \n \n 758.0\n 14.71\n A\"\n \n \n 760.0\n 24.77\n A\"\n \n \n 764.0\n 12.3\n A\"\n \n \n 774.0\n 5.085\n A'\n \n \n 786.0\n 0.2965\n A\"\n \n \n 787.0\n 1.335\n A'\n \n \n 798.0\n 12.36\n A'\n \n \n 806.0\n 0.5723\n A\"\n \n \n 816.0\n 28.31\n A\"\n \n \n 832.0\n 35.14\n A\"\n \n \n 838.0\n 1.151\n A'\n \n \n 845.0\n 12.72\n A\"\n \n \n 856.0\n 9.896\n A\"\n \n \n 869.0\n 25.87\n A\"\n \n \n 876.0\n 6.698\n A'\n \n \n 880.0\n 5.33\n A\"\n \n \n 894.0\n 48.46\n A\"\n \n \n 897.0\n 0.1363\n A'\n \n \n 901.0\n 5.783\n A\"\n \n \n 908.0\n 36.97\n A\"\n \n \n 911.0\n 23.34\n A\"\n \n \n 940.0\n 0.1797\n A'\n \n \n 951.0\n 1.25\n A\"\n \n \n 964.0\n 0.0368\n A\"\n \n \n 964.0\n 0.602\n A\"\n \n \n 967.0\n 7.551\n A'\n \n \n 973.0\n 2.798\n A\"\n \n \n 974.0\n 1.694\n A\"\n \n \n 1042.0\n 2.628\n A'\n \n \n 1058.0\n 0.4602\n A'\n \n \n 1060.0\n 1.43\n A'\n \n \n 1075.0\n 0.3091\n A'\n \n \n 1081.0\n 4.803\n A'\n \n \n 1102.0\n 3.124\n A'\n \n \n 1121.0\n 1.989\n A'\n \n \n 1141.0\n 0.6823\n A'\n \n \n 1149.0\n 1.581\n A'\n \n \n 1171.0\n 1.59\n A'\n \n \n 1175.0\n 3.946\n A'\n \n \n 1176.0\n 1.766\n A'\n \n \n 1180.0\n 2.299\n A'\n \n \n 1185.0\n 4.072\n A'\n \n \n 1203.0\n 2.213\n A'\n \n \n 1212.0\n 4.147\n A'\n \n \n 1219.0\n 1.286\n A'\n \n \n 1234.0\n 6.354\n A'\n \n \n 1241.0\n 0.2237\n A'\n \n \n 1247.0\n 2.424\n A'\n \n \n 1264.0\n 4.032\n A'\n \n \n 1272.0\n 7.695\n A'\n \n \n 1291.0\n 4.983\n A'\n \n \n 1297.0\n 2.423\n A'\n \n \n 1312.0\n 1.581\n A'\n \n \n 1322.0\n 1.409\n A'\n \n \n 1338.0\n 0.4485\n A'\n \n \n 1351.0\n 6.893\n A'\n \n \n 1355.0\n 3.609\n A'\n \n \n 1364.0\n 9.398\n A'\n \n \n 1371.0\n 14.58\n A'\n \n \n 1375.0\n 1.842\n A'\n \n \n 1398.0\n 5.537\n A'\n \n \n 1401.0\n 2.229\n A'\n \n \n 1410.0\n 2.862\n A'\n \n \n 1423.0\n 7.124\n A'\n \n \n 1429.0\n 1.646\n A'\n \n \n 1436.0\n 4.301\n A'\n \n \n 1446.0\n 1.586\n A'\n \n \n 1457.0\n 19.93\n A'\n \n \n 1475.0\n 0.1239\n A'\n \n \n 1480.0\n 4.756\n A'\n \n \n 1492.0\n 0.7992\n A'\n \n \n 1514.0\n 7.981\n A'\n \n \n 1521.0\n 4.806\n A'\n \n \n 1534.0\n 13.42\n A'\n \n \n 1549.0\n 13.65\n A'\n \n \n 1559.0\n 0.0594\n A'\n \n \n 1563.0\n 18.15\n A'\n \n \n 1566.0\n 11.55\n A'\n \n \n 1572.0\n 9.385\n A'\n \n \n 1588.0\n 0.1333\n A'\n \n \n 1596.0\n 8.719\n A'\n \n \n 1604.0\n 2.082\n A'\n \n \n 3047.0\n 2.824\n A'\n \n \n 3048.0\n 6.536\n A'\n \n \n 3048.0\n 7.203\n A'\n \n \n 3050.0\n 22.44\n A'\n \n \n 3051.0\n 4.029\n A'\n \n \n 3051.0\n 6.763\n A'\n \n \n 3053.0\n 8.747\n A'\n \n \n 3059.0\n 2.475\n A'\n \n \n 3060.0\n 7.436\n A'\n \n \n 3061.0\n 22.88\n A'\n \n \n 3064.0\n 28.73\n A'\n \n \n 3069.0\n 19.83\n A'\n \n \n 3070.0\n 110.6\n A'\n \n \n 3072.0\n 24.56\n A'\n \n \n 3074.0\n 4.619\n A'\n \n \n 3079.0\n 94.05\n A'\n \n \n 3079.0\n 82.78\n A'\n \n \n 3090.0\n 36.93\n A'\n \n \n \n \n\n"},{"idBenzenoid":121,"inchi":"1S/C35H54/c1-2-10-24-21(7-1)17-22-9-6-14-28-29-18-23-16-15-20-8-5-13-26-25-11-3-4-12-27(25)35(34(23)33(20)26)31(29)19-30(24)32(22)28/h20-35H,1-19H2","smiles":"C1CCC2C(C1)CC1CCCC3C4CC5CCC6CCCC7C8CCCCC8C(C4CC2C13)C5C67","selfies":"[C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][P][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][C][Ring1][=C]","label":"2-9-12-13-19-20-21-22-29","nbHexagons":9,"nbCarbons":35,"nbHydrogens":19,"irregularity":0.7368,"graphFile":"p DIMACS 35 43 9\ne -1_1 -1_2\ne -1_1 0_0\ne -1_2 0_3\ne 0_0 1_1\ne 1_1 1_2\ne 1_2 0_3\ne 1_2 2_3\ne 0_3 0_4\ne 2_3 2_4\ne -3_5 -4_4\ne -3_5 -3_6\ne -4_4 -5_5\ne 0_4 -1_5\ne 0_4 1_5\ne -1_5 -1_6\ne 2_4 1_5\ne 2_4 3_5\ne 1_5 1_6\ne 3_5 3_6\ne -3_6 -4_7\ne -3_6 -2_7\ne -4_7 -5_6\ne -4_7 -4_8\ne -5_6 -5_5\ne -1_6 -2_7\ne -1_6 0_7\ne -2_7 -2_8\ne 1_6 0_7\ne 1_6 2_7\ne 0_7 0_8\ne 3_6 2_7\ne -4_8 -5_9\ne -4_8 -3_9\ne -5_9 -5_10\ne -2_8 -3_9\ne -2_8 -1_9\ne -3_9 -3_10\ne 0_8 -1_9\ne -1_9 -1_10\ne -5_10 -4_11\ne -3_10 -4_11\ne -3_10 -2_11\ne -1_10 -2_11\nh 0_0 1_1 1_2 0_3 -1_2 -1_1 \nh 1_2 2_3 2_4 1_5 0_4 0_3 \nh -4_4 -3_5 -3_6 -4_7 -5_6 -5_5 \nh 0_4 1_5 1_6 0_7 -1_6 -1_5 \nh 2_4 3_5 3_6 2_7 1_6 1_5 \nh -3_6 -2_7 -2_8 -3_9 -4_8 -4_7 \nh -1_6 0_7 0_8 -1_9 -2_8 -2_7 \nh -4_8 -3_9 -3_10 -4_11 -5_10 -5_9 \nh -2_8 -1_9 -1_10 -2_11 -3_10 -3_9 \n","geometry":"C -4.346536 3.264564 -0.987661 \nC -3.301112 2.388386 -0.730195 \nC -5.685286 2.813386 -0.943831 \nC -3.533627 1.026435 -0.420288 \nC -5.950881 1.491217 -0.646154 \nC -4.896851 0.568635 -0.381013 \nC -5.177824 -0.784506 -0.082142 \nC -2.458566 0.078393 -0.133080 \nC -4.156060 -1.725079 0.161548 \nC 0.860408 2.316267 1.191858 \nC 1.235574 3.626414 1.452498 \nC 1.729051 1.401307 0.538597 \nC 2.514679 4.073468 1.082967 \nC -1.117736 0.473728 -0.082528 \nC -2.780002 -1.298757 0.126700 \nC -0.044332 -0.419090 0.175130 \nC -4.453743 -3.086847 0.431375 \nC -1.737427 -2.254450 0.327273 \nC -3.431622 -3.999856 0.651377 \nC 3.066476 1.831585 0.265587 \nC 1.331582 0.020053 0.249217 \nC 3.414721 3.178698 0.522827 \nC 4.069342 0.860662 -0.178321 \nC -0.341805 -1.826689 0.248911 \nC 2.359500 -0.935417 0.043767 \nC -2.092417 -3.595148 0.596505 \nC 0.713565 -2.745126 0.184171 \nC 5.383291 1.226310 -0.527858 \nC 3.721839 -0.522226 -0.181858 \nC 6.349209 0.263646 -0.829524 \nC 2.038526 -2.336418 0.009621 \nC 4.723432 -1.505353 -0.470593 \nC 3.086401 -3.296491 -0.210581 \nC 6.030320 -1.091698 -0.785473 \nC 4.367879 -2.901068 -0.448310 \nH -4.133403 4.301752 -1.225334 \nH -2.287659 2.769255 -0.775467 \nH -6.497493 3.504352 -1.145238 \nH -6.974436 1.129096 -0.610796 \nH -6.213297 -1.112257 -0.052291 \nH -0.102904 1.972158 1.542926 \nH 0.548126 4.293517 1.962537 \nH 2.814876 5.098581 1.274286 \nH -0.870437 1.498707 -0.309155 \nH -5.492680 -3.400592 0.463652 \nH -3.667111 -5.036659 0.869421 \nH 4.421455 3.519963 0.315890 \nH -1.321541 -4.330381 0.791099 \nH 0.511066 -3.809788 0.189322 \nH 5.665901 2.270925 -0.567199 \nH 7.354232 0.576975 -1.093113 \nH 2.824059 -4.350404 -0.205129 \nH 6.783583 -1.841608 -1.007795 \nH 5.147693 -3.632527 -0.638134 \n","weight":439.52676,"diameter":5,"frequencies":"24.0 35.0 60.0 72.0 81.0 100.0 117.0 141.0 158.0 182.0 208.0 215.0 243.0 255.0 271.0 283.0 305.0 308.0 343.0 354.0 365.0 382.0 404.0 425.0 432.0 446.0 464.0 481.0 495.0 496.0 508.0 517.0 523.0 528.0 550.0 559.0 566.0 588.0 595.0 611.0 619.0 629.0 640.0 641.0 648.0 671.0 681.0 716.0 725.0 728.0 739.0 747.0 756.0 759.0 763.0 769.0 774.0 788.0 796.0 823.0 828.0 829.0 833.0 862.0 864.0 866.0 877.0 883.0 889.0 896.0 908.0 933.0 936.0 940.0 953.0 961.0 962.0 973.0 976.0 991.0 996.0 1029.0 1042.0 1064.0 1065.0 1072.0 1081.0 1095.0 1128.0 1147.0 1150.0 1160.0 1166.0 1174.0 1176.0 1182.0 1194.0 1207.0 1211.0 1225.0 1238.0 1251.0 1252.0 1269.0 1278.0 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1.716 0.4793 0.6335 1.323 1.654 0.0972 0.7104 3.503 5.895 2.14 5.374 3.362 0.6263 2.645 0.3368 1.402 1.619 15.21 2.826 7.159 4.47 2.785 1.878 5.274 19.01 4.236 3.28 2.143 2.956 4.081 0.401 8.394 2.175 1.11 6.433 4.992 0.8761 1.373 0.7946 0.1442 10.06 2.605 7.541 1.897 12.43 1.291 56.87 79.99 14.48 45.83 12.03 5.002 30.57 29.13 50.93 6.53 5.253","zeroPointEnergy":0.428219,"finalEnergy":-1344.948342,"amesFormat":"\n\n This file is produced from BenzDB database, version 1.0.0 See: https://benzenoids.lis-lab.fr/\n \n \n \n # b3lyp/6-31g opt freq\n 1S/C35H54/c1-2-10-24-21(7-1)17-22-9-6-14-28-29-18-23-16-15-20-8-5-13-26-25-11-3-4-12-27(25)35(34(23)33(20)26)31(29)19-30(24)32(22)28/h20-35H,1-19H2\n \n 439.52676\n -1344.948342\n 0.428219\n C35H19\n 0\n C1\n B3LYP\n 3\n 2\n 6\n 8\n 0\n \n \n 1\n -4.346536\n 3.264564\n -0.987661\n 6\n \n \n 2\n -3.301112\n 2.388386\n -0.730195\n 6\n \n \n 3\n -5.685286\n 2.813386\n -0.943831\n 6\n \n \n 4\n -3.533627\n 1.026435\n -0.420288\n 6\n \n \n 5\n -5.950881\n 1.491217\n -0.646154\n 6\n \n \n 6\n -4.896851\n 0.568635\n -0.381013\n 6\n \n \n 7\n -5.177824\n -0.784506\n -0.082142\n 6\n \n \n 8\n -2.458566\n 0.078393\n -0.133080\n 6\n \n \n 9\n -4.156060\n -1.725079\n 0.161548\n 6\n \n \n 10\n 0.860408\n 2.316267\n 1.191858\n 6\n \n \n 11\n 1.235574\n 3.626414\n 1.452498\n 6\n \n \n 12\n 1.729051\n 1.401307\n 0.538597\n 6\n \n \n 13\n 2.514679\n 4.073468\n 1.082967\n 6\n \n \n 14\n -1.117736\n 0.473728\n -0.082528\n 6\n \n \n 15\n -2.780002\n -1.298757\n 0.126700\n 6\n \n \n 16\n -0.044332\n -0.419090\n 0.175130\n 6\n \n \n 17\n -4.453743\n -3.086847\n 0.431375\n 6\n \n \n 18\n -1.737427\n -2.254450\n 0.327273\n 6\n \n \n 19\n -3.431622\n -3.999856\n 0.651377\n 6\n \n \n 20\n 3.066476\n 1.831585\n 0.265587\n 6\n \n \n 21\n 1.331582\n 0.020053\n 0.249217\n 6\n \n \n 22\n 3.414721\n 3.178698\n 0.522827\n 6\n \n \n 23\n 4.069342\n 0.860662\n -0.178321\n 6\n \n \n 24\n -0.341805\n -1.826689\n 0.248911\n 6\n \n \n 25\n 2.359500\n -0.935417\n 0.043767\n 6\n \n \n 26\n -2.092417\n -3.595148\n 0.596505\n 6\n \n \n 27\n 0.713565\n -2.745126\n 0.184171\n 6\n \n \n 28\n 5.383291\n 1.226310\n -0.527858\n 6\n \n \n 29\n 3.721839\n -0.522226\n -0.181858\n 6\n \n \n 30\n 6.349209\n 0.263646\n -0.829524\n 6\n \n \n 31\n 2.038526\n -2.336418\n 0.009621\n 6\n \n \n 32\n 4.723432\n -1.505353\n -0.470593\n 6\n \n \n 33\n 3.086401\n -3.296491\n -0.210581\n 6\n \n \n 34\n 6.030320\n -1.091698\n -0.785473\n 6\n \n \n 35\n 4.367879\n -2.901068\n -0.448310\n 6\n \n \n 36\n -4.133403\n 4.301752\n -1.225334\n 1\n \n \n 37\n -2.287659\n 2.769255\n -0.775467\n 1\n \n \n 38\n -6.497493\n 3.504352\n -1.145238\n 1\n \n \n 39\n -6.974436\n 1.129096\n -0.610796\n 1\n \n \n 40\n -6.213297\n -1.112257\n -0.052291\n 1\n \n \n 41\n -0.102904\n 1.972158\n 1.542926\n 1\n \n \n 42\n 0.548126\n 4.293517\n 1.962537\n 1\n \n \n 43\n 2.814876\n 5.098581\n 1.274286\n 1\n \n \n 44\n -0.870437\n 1.498707\n -0.309155\n 1\n \n \n 45\n -5.492680\n 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-0.000000\n 6\n \n \n 2\n 0.412849\n 5.478883\n -0.000000\n 6\n \n \n 3\n 0.721399\n 7.901603\n -0.000000\n 6\n \n \n 4\n 0.965079\n 4.168493\n -0.000000\n 6\n \n \n 5\n -1.010461\n 5.650023\n -0.000000\n 6\n \n \n 6\n 0.170359\n 3.030333\n -0.000000\n 6\n \n \n 7\n -0.679341\n 8.073553\n -0.000000\n 6\n \n \n 8\n -1.521401\n 6.969223\n -0.000000\n 6\n \n \n 9\n -1.865331\n 4.462913\n -0.000000\n 6\n \n \n 10\n 0.754669\n 1.723993\n -0.000000\n 6\n \n \n 11\n -1.268601\n 3.163453\n -0.000000\n 6\n \n \n 12\n 0.016539\n 0.557313\n -0.000000\n 6\n \n \n 13\n -3.274121\n 4.549893\n -0.000000\n 6\n \n \n 14\n -2.074911\n 1.983943\n -0.000000\n 6\n \n \n 15\n -4.059081\n 3.401973\n -0.000000\n 6\n \n \n 16\n 2.019729\n -0.893617\n 0.000000\n 6\n \n \n 17\n 2.698719\n -2.137987\n 0.000000\n 6\n \n \n 18\n 0.652089\n -0.788527\n 0.000000\n 6\n \n \n 19\n 4.100659\n -2.158717\n 0.000000\n 6\n \n \n 20\n 1.934119\n -3.360987\n 0.000000\n 6\n \n \n 21\n 4.818999\n -3.367067\n 0.000000\n 6\n \n 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1.837579\n 1.695963\n 0.000000\n 1\n \n \n 43\n -3.762021\n 5.516613\n -0.000000\n 1\n \n \n 44\n -5.140831\n 3.490363\n -0.000000\n 1\n \n \n 45\n 2.643499\n -0.008607\n 0.000000\n 1\n \n \n 46\n 4.632699\n -1.212147\n 0.000000\n 1\n \n \n 47\n 5.903869\n -3.354437\n 0.000000\n 1\n \n \n 48\n -4.118241\n 1.265453\n -0.000000\n 1\n \n \n 49\n -3.230761\n -0.501407\n -0.000000\n 1\n \n \n 50\n 4.658679\n -5.508617\n 0.000000\n 1\n \n \n 51\n 2.598499\n -6.730497\n 0.000000\n 1\n \n \n 52\n -2.241831\n -2.600367\n -0.000000\n 1\n \n \n 53\n -2.294071\n -4.097937\n -0.000000\n 1\n \n \n 54\n 0.685749\n -8.026047\n 0.000000\n 1\n \n \n 55\n -3.225201\n -6.259377\n -0.000000\n 1\n \n \n 56\n -1.786421\n -8.311747\n 0.000000\n 1\n \n \n \n \n 19.0\n 0.0238\n A\n \n \n 31.0\n 0.187\n A\n \n \n 55.0\n 0.0447\n A\n \n \n 68.0\n 0.1941\n A\n \n \n 90.0\n 0.3573\n A\n \n \n 93.0\n 0.7038\n A\n \n \n 107.0\n 0.5866\n A\n \n \n 124.0\n 1.292\n A\n \n \n 131.0\n 0.4242\n A\n \n \n 166.0\n 0.7303\n A\n \n \n 193.0\n 1.018\n A\n \n \n 215.0\n 1.199\n A\n \n \n 223.0\n 1.224\n A\n \n \n 236.0\n 0.1651\n A\n \n \n 252.0\n 1.198\n A\n \n \n 267.0\n 0.0521\n A\n \n \n 283.0\n 1.246\n A\n \n \n 305.0\n 0.3294\n A\n \n \n 323.0\n 0.2752\n A\n \n \n 339.0\n 2.271\n A\n \n \n 350.0\n 0.2707\n A\n \n \n 364.0\n 3.127\n A\n \n \n 367.0\n 0.6387\n A\n \n \n 396.0\n 0.3605\n A\n \n \n 423.0\n 0.4476\n A\n \n \n 437.0\n 3.329\n A\n \n \n 443.0\n 1.85\n A\n \n \n 451.0\n 0.9862\n A\n \n \n 482.0\n 3.201\n A\n \n \n 497.0\n 3.317\n A\n \n \n 499.0\n 5.018\n A\n \n \n 509.0\n 4.146\n A\n \n \n 516.0\n 8.086\n A\n \n \n 520.0\n 3.711\n A\n \n \n 529.0\n 6.485\n A\n \n \n 535.0\n 5.879\n A\n \n \n 537.0\n 0.6116\n A\n \n \n 561.0\n 2.958\n A\n \n \n 575.0\n 0.88\n A\n \n \n 583.0\n 1.032\n A\n \n \n 602.0\n 1.136\n A\n \n \n 615.0\n 0.9915\n A\n \n \n 617.0\n 11.35\n A\n \n \n 622.0\n 3.62\n A\n \n \n 639.0\n 1.87\n A\n \n \n 643.0\n 38.63\n A\n \n \n 657.0\n 2.935\n A\n \n \n 673.0\n 2.871\n A\n \n \n 681.0\n 8.618\n A\n \n \n 730.0\n 23.05\n A\n \n \n 738.0\n 1.229\n A\n \n \n 741.0\n 7.119\n A\n \n \n 745.0\n 3.505\n A\n \n \n 748.0\n 63.05\n A\n \n \n 752.0\n 13.87\n A\n \n \n 758.0\n 40.98\n A\n \n \n 773.0\n 13.81\n A\n \n \n 782.0\n 0.4736\n A\n \n \n 791.0\n 6.216\n A\n \n \n 794.0\n 2.603\n A\n \n \n 799.0\n 1.679\n A\n \n \n 812.0\n 20.03\n A\n \n \n 822.0\n 0.9515\n A\n \n \n 837.0\n 3.16\n A\n \n \n 842.0\n 24.66\n A\n \n \n 852.0\n 5.203\n A\n \n \n 862.0\n 2.395\n A\n \n \n 865.0\n 0.4514\n A\n \n \n 869.0\n 0.1368\n A\n \n \n 887.0\n 1.416\n A\n \n \n 889.0\n 47.16\n A\n \n \n 892.0\n 9.834\n A\n \n \n 904.0\n 9.095\n A\n \n \n 907.0\n 17.33\n A\n \n \n 909.0\n 27.85\n A\n \n \n 921.0\n 1.078\n A\n \n \n 936.0\n 3.45\n A\n \n \n 942.0\n 3.187\n A\n \n \n 963.0\n 1.123\n A\n \n \n 966.0\n 0.2404\n A\n \n \n 969.0\n 3.24\n A\n \n \n 978.0\n 0.1519\n A\n \n \n 987.0\n 0.8097\n A\n \n \n 994.0\n 1.035\n A\n \n \n 1024.0\n 5.02\n A\n \n \n 1031.0\n 3.502\n A\n \n \n 1050.0\n 1.945\n A\n \n \n 1061.0\n 2.135\n A\n \n \n 1066.0\n 3.561\n A\n \n \n 1071.0\n 1.44\n A\n \n \n 1108.0\n 2.651\n A\n \n \n 1125.0\n 0.6105\n A\n \n \n 1136.0\n 2.878\n A\n \n \n 1140.0\n 0.1613\n A\n \n \n 1157.0\n 0.0525\n A\n \n \n 1167.0\n 0.4797\n A\n \n \n 1169.0\n 1.892\n A\n \n \n 1178.0\n 2.494\n A\n \n \n 1180.0\n 0.3835\n A\n \n \n 1196.0\n 4.016\n A\n \n \n 1201.0\n 0.7054\n A\n \n \n 1210.0\n 0.6929\n A\n \n \n 1228.0\n 1.178\n A\n \n \n 1234.0\n 2.018\n A\n \n \n 1250.0\n 0.4057\n A\n \n \n 1261.0\n 4.567\n A\n \n \n 1265.0\n 1.55\n A\n \n \n 1279.0\n 5.066\n A\n \n \n 1286.0\n 1.257\n A\n \n \n 1289.0\n 0.6368\n A\n \n \n 1293.0\n 5.744\n A\n \n \n 1309.0\n 2.842\n A\n \n