43408258 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 37 38 16 8 8 8 8 7 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 10 10 10 11 12 12 13 13 13 16 16 17 17 18 18 18 19 20 20 20 21 21 21 7 9 12 19 15 20 14 15 9 14 25 10 11 9 11 15 13 22 23 24 14 16 26 27 28 17 18 19 29 30 31 32 33 21 34 35 36 37 38 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 37 38 0.6614 -2.9972 3.2828 -2.1265 1.0318 -0.7183 2.3716 1.7815 0.5438 3.1457 2.8403 -3.1773 3.7736 -1.9647 1.9575 -4.5178 -5.2054 -5.1247 -4.2361 3.5877 5.0904 3.9471 2.5249 3.8964 -0.7563 3.0044 4.341 4.4567 -6.2734 -4.8055 -4.838 -6.2181 -4.2624 3.1869 3.1299 5.5063 5.5623 5.3596 -2.2387 1.516 1.8579 -1.8955 2.3284 -0.0093 -2.1716 0.0711 -0.5337 -3.4275 -0.8778 0.1722 -3.8478 -0.6842 1.4984 -0.1365 1.0967 -1.4778 2.0712 3.2545 3.434 -3.2963 -4.2514 -0.6379 1.0048 -4.0174 -4.7753 -3.0785 1.2602 -2.1032 -1.9747 -1.4217 3.1484 3.6623 3.7735 3.0126 2.9031 4.4923 0.2024 -0.118 0.036 0.1526 -0.065 0.0196 0.2555 0.0998 0.095 0.3581 0.1927 -0.0254 -0.9738 0.0499 0.0162 -0.0217 -0.1184 0.0643 -0.174 -0.0413 -0.0045 1.0961 0.731 0.213 -0.0549 -1.7347 -0.8477 -1.3495 -0.1446 -0.7757 0.9968 0.04 -0.2505 -0.9757 0.808 0.9167 -0.8379 -0.0618 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02965B8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.6746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17978228262728310890 10595046 47 18342172298232167157 1100329 8 17836087771133231929 11405975 8 18339362951391552923 12107183 9 17981612555170507913 12293681 160 17773608311264634328 12403259 226 18335698278919793485 12788726 201 17396144538977168730 12916754 54 18411420575599902603 12930653 34 18192153917308950506 13009979 54 17773324426161923706 13533116 47 18341606023968706007 13590594 115 17978240356986665992 13757389 114 17614858726613058180 138480 1 18266176132772758280 13955234 65 18410295800431231442 14341114 176 18339928091683420875 14790565 3 18265053724959891508 15081414 286 18268149756350571954 15196674 1 18409728474201599025 15442244 35 18267303136417624305 15664445 248 18055928597705705670 15927050 60 18195527220016961662 16087824 20 17329994590513217705 167882 2 18410014351588093562 17492 89 18411135836306232679 17844677 252 18340211782836914955 18785283 64 18334008406983984972 20286276 3 18410580574175160875 20645477 70 18409727339945240959 20671657 1 18410015399027337983 20832881 197 17971756558255428771 21033648 29 17168136798859961725 21065198 57 18338233757123552531 21267235 1 18266466404317680091 212916 134 18054774346672087512 21478907 32 17473543551749470978 21709351 56 18268420244795918503 221490 88 18408611340122729619 23366157 5 18186519899716821458 23558518 356 17970067957403229482 23559900 14 18339355250051259651 245318 6 17171814870559442876 3004659 81 17826242783253398086 3091708 16 9328924586802988346 314173 41 18194967335710379574 335352 9 18122343472315205805 3411729 13 18334008419921686680 4214541 1 18266176128905247267 5104073 3 18333453132184660209 53777708 50 18342739607308537443 5385378 56 18412270557569103320 6443956 14 18194122915270082046 67856867 119 18410284813614451843 7364860 26 18411418401803092770 77188 2 18122624943102645246 77779 3 18410011005824420227 84936 182 18271804661555224952 9709674 26 18408606963756919691 9841814 1 18115017486231850674 9971528 1 18198334061905134066 9981440 41 18192147320412842136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 11.13 4.71 0.67 9.69 0.1 0.04 3.85 0.68 -9.02 0.43 -0.21 -0.24 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 844.193 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 53 20 71 61 66 59 32 39 40 60 67 19 33 18 41 42 62 69 68 13 28 34 16 72 24 73 25 21 26 45 37 64 7 31 63 46 55 14 49 36 8 43 54 70 57 10 2 15 12 11 48 22 30 4 23 6 52 29 9 44 50 17 38 58 56 5 35 65 51 3 47 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.15 12 0.05 14 0.71 15 0.81 16 -0.18 17 -0.15 18 0.18 19 -0.01 2 -0.28 20 0.28 24 0.15 25 0.37 29 0.15 3 -0.43 33 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.14 8 -0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 13 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 11 rings 5 2 12 16 17 19 rings 21 0 0 0 0 0 0 0 1 4