65102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 19 12 13 11 28 14 30 12 15 16 10 26 27 16 17 15 19 18 19 18 32 33 11 13 20 12 21 22 14 23 24 25 17 29 18 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 10 5 11 13 20 1 1 11 2 12 10 21 2 1 12 1 4 11 22 1 1 13 1 10 14 23 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -1.8968 -2.0023 -4.2051 0.302 -3.824 1.6229 1.9774 4.2299 4.647 -2.7399 -1.5675 -0.9268 -3.1382 -3.9035 1.5803 0.3792 2.3841 3.7573 3.3239 -2.3651 -0.8899 -0.6715 -3.7072 -3.2983 -4.8398 -3.4645 -4.1852 -1.2092 -0.4945 -4.6913 3.7374 4.2968 5.6405 -0.4894 2.5916 -2.0763 -0.1707 1.2567 -1.7249 1.429 0.6643 -1.4108 0.5096 1.3627 0.4995 -0.2086 -1.5015 0.2837 -1.3802 -0.694 -0.4724 1.5315 -0.2281 1.6156 1.0802 0.449 -2.2239 -1.3218 1.7913 1.9444 3.0657 -1.9645 -2.901 2.4304 -2.2593 -1.2266 0.9649 0.0537 1.3333 0.1329 -1.6045 -0.7658 0.8639 0.3184 -0.7982 -0.9916 -0.5274 0.5624 0.2927 0.0722 0.2891 -0.5049 -0.2751 -0.2473 0.8314 -1.7127 -1.35 1.4565 0.9634 -0.4852 -0.4645 -2.3945 -0.9443 0.3569 -0.7592 1.1631 1.2762 -1.2218 -0.7667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.0653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340483383240895216 11615757 297 17775566442076940354 12032990 46 18342744000922788186 12236239 1 16271927121147502139 12403259 226 18413106160804895656 12403259 415 18411701010661712608 12916754 54 18341899601282457714 13296908 3 18411134749230262921 13583140 156 17678427909951940192 14289901 80 17748829613576771394 15219456 202 18412259545203981393 15653759 3 18260268542416521504 16945 1 18201995508645054502 17844478 74 18413110580194263993 18175812 5 18409444782478185149 18186145 218 18410855434516672224 19141452 34 18269280217908750651 19422 9 15338833200748026597 200 152 17561073688140027021 20645477 56 18114462237355101453 20645477 70 17988353784933913110 20681677 76 18409724079954059648 21065201 7 17895186697240105570 21079973 296 18261393403268566499 221490 88 18342461417855201150 23402539 116 18040710381186063231 23557571 272 18260552216827872967 23559900 14 18261104124367816962 2871803 45 18409161134559557607 3268164 11 17603576452784096887 4028521 119 18189322486242333573 474 4 15983104202823319200 5104073 3 18342457015365874682 6049 1 18411702075539418864 77492 1 16272208600034194744 9709674 26 18198622142504363119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.52 8.57 2.05 1.07 1.43 0.26 -0.07 -1.78 -0.18 -0.75 0.05 -0.72 0 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.335 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 15 11 3 9 12 4 5 10 13 2 6 14 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.36 27 0.36 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 cation 1 9 donor 3 4 6 16 cation 3 4 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 4 0 0 0 0 0 1 3