1229 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 53 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 14 14 14 15 15 15 13 8 14 11 15 6 23 24 6 7 16 17 9 18 8 10 12 19 20 21 11 22 13 13 25 26 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 4 5 9 18 3 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 3.9156 -1.3442 2.8575 -3.9865 -1.8567 -2.7 -0.4899 -0.3078 -2.9733 0.5668 1.8364 0.9617 2.0339 -1.0534 2.5398 -1.735 -2.3948 -2.1762 -2.0566 -3.4547 -3.6413 0.3419 -3.8274 -4.5231 1.1664 -0.352 -1.9911 -0.7199 1.8363 2.2025 3.4682 -1.488 -1.9764 1.5582 1.7223 0.808 1.1663 0.2622 -1.1014 -0.0436 1.1504 0.6629 -1.5889 -0.7067 -3.3586 2.9333 1.699 0.0904 1.9263 -0.4214 -0.8573 0.2302 2.2007 2.5615 2.0164 -2.644 -3.7356 -3.9066 -3.5601 3.3029 3.1271 3.4985 0.618 -0.4207 0.1 0.0061 -0.8016 0.4357 -0.4643 -0.2921 1.3294 -0.3334 -0.023 0.0184 0.1531 -0.2242 -0.1015 -1.4337 -1.4362 1.0283 1.7914 0.7764 2.1551 -0.4796 -0.5501 0.8212 0.1648 -0.9764 -0.3641 0.7995 0.6527 -1.1255 0.0339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004CD00000024 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.7345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266735771311929038 11471102 22 18263377892733382809 12202030 40 14852146413427485514 12251169 10 18410289203387636834 12507560 14 18195238928156499282 13140716 1 18409721885610796106 13172582 1 18338792304345131330 13380535 21 18338242681875605236 13922767 16 18338795585510410305 14022347 108 18120663431433365842 14178342 30 18194384822618249064 14617773 55 18128522950400576799 14790565 3 18194973946308496476 15309172 13 18339643322018459635 15375462 189 17896310334300894978 15442244 35 18410851079631031874 16945 1 18338509742878844950 18175812 5 18040723524033928301 193761 8 18265890431590673318 20510252 161 17548697834429498960 20511035 2 18042425623514859454 20671657 1 18409172134092135052 21029758 27 18188777111574142260 21501502 16 18338793541490930406 21524375 3 18131064896977518709 22094290 62 18411981347461540320 2334 1 18265607878603467190 23402539 116 18055897819763859598 23419403 2 14507003966876352414 23558518 356 18190457353993326138 2748010 2 18334574603368355413 350125 39 18338800125332942738 57003041 12 17908146829870591264 57426455 70 18193274096704119554 589210 1 18266173010337042742 68250623 7 18338233894388595118 74978 22 18411696608404506878 7832392 63 18411415137938995748 81228 2 17974003148168022059 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 303.91 6 3.19 0.88 0.33 0.55 0.17 -1.32 1.73 -0.95 -0.37 0.33 0.08 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 597.989 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 36 32 25 9 17 18 37 34 31 15 12 30 24 16 5 8 26 35 3 28 10 23 2 20 29 6 19 22 13 33 21 4 14 27 1 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.08 10 -0.15 11 0.08 12 -0.15 13 0.08 14 0.28 15 0.28 2 -0.36 22 0.15 23 0.36 24 0.36 25 0.15 3 -0.36 4 -0.99 5 0.14 6 0.27 7 -0.14 8 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 7 8 10 11 12 13 rings 15 1 0 1 0 0 0 0 1 1