16097721 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 39 40 41 42 43 44 45 46 47 16 9 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 2 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 5 6 8 22 29 16 42 14 11 14 17 13 21 18 24 11 12 13 30 31 14 16 15 18 20 18 19 32 33 25 26 23 34 35 36 37 38 39 40 24 41 43 27 44 28 45 29 46 29 47 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 39 40 41 42 43 44 45 46 47 2.6847 -6.7327 1.1173 -1.3831 2.3258 2.4635 -1.4497 1.987 3.4833 0.6177 -0.5644 0.4165 1.7961 -0.9071 2.773 1.3585 -2.7513 2.5587 -3.8133 3.9872 1.0154 4.4202 4.9394 4.6409 -4.5189 -4.0939 -5.5051 -5.0801 -5.7857 -1.0664 -0.326 -3.008 -2.6919 4.1927 1.5489 0.5545 0.2308 4.9441 4.5905 4.7747 5.876 0.2387 5.3468 -4.31 -3.5517 -6.0545 -5.2988 2.8741 0.1667 -3.5223 -2.4397 4.26 2.2796 -0.106 1.8833 -2.7875 0.0967 0.9089 -1.2445 0.4975 -1.3856 -0.4764 -2.2203 0.2375 -1.8478 0.2185 -0.1243 2.5186 2.7206 -1.0956 -2.3994 -0.9564 1.3758 -0.974 1.3583 0.1835 1.3653 1.642 -0.4868 1.2182 0.8823 3.2338 1.7764 3.0477 3.4616 2.9519 1.7315 -0.8417 -3.6015 -3.1999 -1.8652 2.2976 -1.8885 2.2591 -0.6152 2.2028 -0.6347 -1.5865 -0.3758 -1.92 -1.2474 0.6124 0.546 -0.2862 -0.6891 -0.5891 0.3074 -1.2066 0.5926 -0.3198 -1.7778 0.279 -0.7166 1.1948 1.5451 -0.2473 1.4691 1.1282 -0.4566 0.0098 0.5296 0.996 1.2558 0.166 -1.4639 -2.5607 -2.264 1.5379 2.1792 2.2049 0.9978 -0.8578 0.805 -0.5319 1.9517 -1.0421 1.3243 -1.0145 -0.1836 0.7325 1.5617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5A1B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18130776834470691317 10674148 151 17845950614795873588 11445158 3 18186512207625788590 11545043 162 17313098606282721685 11578080 2 16300392382127267848 11582403 64 15404107014808019752 12035758 1 18261940895829914346 12422481 6 17986381196627970242 12633257 1 18409168805629689459 12644460 14 18334009523306385680 12788726 201 17417823849954176945 13075007 39 17967812738958470120 13140716 1 18268697463016764278 13540713 5 18198326554117723782 13583140 156 17823679911726548111 13782708 43 16732975376167665482 14020679 6 18113615703253571530 14341114 176 18340488868167086683 14341114 328 18130515206078659649 14739800 52 17630029697120261408 14790565 3 18267583696756692076 14849402 71 18337674221590517136 14950920 106 18334300864408239625 14955137 171 18339643339477936198 15081414 286 18341885252530081166 151778 21 18338796826903723445 15238133 3 17775289369663319433 15475509 35 16805595945786069034 15475509 8 18130802118457697662 15840311 113 17632006464481428657 1601671 61 18341603794596141590 16126227 98 17831588939294372812 1813 80 18264489482115234790 18785283 64 18334576866932073820 19377110 9 18271245032159843831 20465049 17 18267041590337418700 20739085 24 18198624341591136238 21033648 29 17771878594278280601 21033650 10 16128383726231056127 21304253 335 17917414446225186242 21421861 104 18413673508863129676 21756936 100 17845374525840830269 23559900 14 16877655743500941463 25147074 1 18128522942016377471 2747138 104 17610030423490574394 350125 39 18266446792747829694 38570 142 18195545880848081396 392239 28 18410017633196621155 5104073 3 18127667470610150018 563151 40 17900274296988468996 58260988 587 17241914131588063284 6669772 16 13336466404449348822 7495541 125 17822007584336218878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.96 12.26 3.85 1.6 16.44 1.48 -0.1 -0.27 -6.9 -5.7 0.58 0.94 0.14 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1215.53 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 6 24 10 7 18 19 22 4 13 21 12 23 8 17 3 20 5 2 15 14 11 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.33 10 -0.14 11 0.44 12 0.09 13 0.2 14 0.54 16 0.08 17 0.44 18 0.31 19 -0.14 2 -0.19 20 -0.15 21 0.36 22 0.11 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.53 34 0.15 4 -0.57 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.66 8 -0.69 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 14 rings 6 10 12 13 15 16 18 rings 6 19 25 26 27 28 29 rings 6 9 15 18 20 23 24 rings 29 0 0 0 0 0 0 0 1 4