1121645 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 34 35 36 8 8 8 8 8 6 6 6 6 6 6 6 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 4 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 13 14 14 15 15 15 17 17 17 18 19 20 20 21 21 22 8 16 9 18 16 19 22 18 7 8 9 10 14 12 13 15 23 24 12 13 17 25 26 16 27 28 29 30 31 32 33 19 20 21 34 22 35 36 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 34 35 36 3.7876 -0.9974 4.8041 -4.2603 -1.7082 1.3818 1.3433 2.6065 0.2539 0.07 1.5996 2.731 0.3629 2.4822 -0.6411 3.7819 1.7089 -1.9603 -3.2748 -3.6693 -5.0455 -5.3568 0.3143 -0.5851 3.7026 -0.5111 2.4941 -1.5919 -0.0407 -0.8517 1.4611 1.0301 2.7215 -3.0745 -5.7254 -6.2642 0.189 -0.2381 2.2325 -0.32 -1.3098 0.0772 1.5457 -0.5557 -0.7343 2.3093 -2.7337 -1.9457 -2.1292 2.2282 2.6113 1.5751 -4.2202 -0.6014 -0.032 0.752 0.9866 0.3133 3.2779 1.8533 -2.4002 -2.7559 3.3143 3.1169 3.2758 1.7091 -4.5891 -4.6818 -4.5527 1.1239 1.573 0.1921 0.1803 -0.6284 0.3225 0.8923 1.3045 -0.2277 -0.2539 -0.0105 -0.4092 -0.4829 -0.1535 0.0291 -0.3724 -0.0692 0.8206 0.1607 -0.1149 0.3346 0.0314 -0.9925 -0.7595 0.3987 -0.944 -1.2267 0.2026 -0.5387 -0.0796 0.6227 1.452 1.401 0.8853 -0.84 -0.3675 -1.8142 -1.3605 0.9723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00111D6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834957464658645142 10493431 412 18267862976994350560 10967382 1 18411138026306173070 1100329 8 18124875918050981912 11471102 20 18410853248235854788 11578080 2 13624972762530786748 12011746 2 18410299090623820436 12236239 1 17561083605636179949 12730499 353 18409176514979843547 13140716 1 18338509837547908778 138480 1 18194964028832851414 14251757 17 18043240250531844581 14790565 3 18265340692962689460 15081414 286 18341060669684647116 15196674 1 18410291449323151685 15375358 24 18333448759348808897 15927050 60 18339359794812993702 1601671 61 18261956344621822108 16945 1 18339931411392642046 18785283 64 17970644097691742565 19591789 44 18194683906543907790 19784866 170 18334576884254627548 19784866 34 18341608269408641084 19784866 9 18412543231988863224 20157964 124 18410851041450800839 20645477 70 18408880703233331359 20739085 24 18334017177075562756 21033648 29 17386003911333578949 21285901 2 17822568318308133741 21421861 104 18190176793543553946 221490 88 18193275182935128684 23419403 2 17897990353212506990 23559900 14 18265329508535053987 2748010 2 18265629838771427022 293599 30 18338237197466508604 3091708 16 9331457878509866354 335352 9 18411417341605424172 33824 294 18410011031119346854 3421961 26 18265895761323600546 34934 24 18341326772898915852 350125 39 18410572856503804920 474 4 18412544335969310627 484985 159 14790191982745692050 495365 180 18341322349093300050 5104073 3 18261398802464178561 59755656 215 18411141303867373654 7364860 26 18411419471097105166 8272917 22 18341052938758949015 9709674 26 18333739009461170227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.4 8.83 3.67 0.86 9.32 2.17 0.05 -3.01 0.31 -4.47 0.07 0.59 -0.04 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 58 23 46 40 65 61 22 41 59 11 57 36 62 39 55 32 49 52 33 8 27 44 67 9 26 60 56 42 35 3 51 66 45 38 63 48 47 25 21 2 37 64 13 54 17 31 24 19 4 50 20 43 29 15 30 18 12 53 28 10 7 14 6 34 16 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.23 10 0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.14 16 0.71 17 0.14 18 0.81 19 0.05 2 -0.23 20 -0.15 21 -0.15 22 -0.01 25 0.15 26 0.15 27 0.15 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.28 5 -0.57 6 0.03 7 -0.17 8 0.08 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 4 19 20 21 22 rings 6 1 6 7 8 14 16 rings 6 6 8 9 11 12 13 rings 22 0 0 0 0 0 0 0 1 1