2554 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 8 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 14 4 5 14 14 29 30 6 10 7 11 8 12 9 13 9 19 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 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 1.0649 -0.0003 -1.1919 1.215 -1.2113 1.5118 -1.509 0.6693 -0.6674 2.1492 -2.1272 2.7308 -2.7213 0.0361 3.3466 -3.3173 3.6384 -3.6162 1.1881 -1.1844 1.943 -1.9093 2.9876 -2.981 4.0472 -4.0052 4.5713 -4.5435 -1.2478 -2.0495 2.9296 0.8924 2.8293 0.1984 0.1925 -1.0876 -1.092 -1.8018 -1.8031 0.8267 0.8106 -1.698 -1.7062 2.2626 0.2018 0.1821 -1.0609 -1.0763 -2.402 -2.4043 1.8059 1.7811 -2.6824 -2.6897 0.7029 0.6743 -1.5494 -1.5689 3.8055 2.2987 -0.7569 -0.2539 -0.9143 0.0798 0.0767 -0.4121 -0.4135 -1.3758 -1.3783 0.9279 0.953 -0.0624 -0.0493 -0.6127 1.2779 1.3183 0.7815 0.814 -2.1198 -2.1226 1.3545 1.3943 -0.4498 -0.4369 1.9393 1.9993 1.0458 1.0906 -1.1865 -1.0099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000009FA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.3002 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.393 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11086676 242 18409450288900428674 11132069 177 18201433658071574178 11578080 2 16443334399432483244 12035758 1 18191305979676033833 12251169 10 18201718457352998042 12382932 28 18131071515216335867 12403814 3 18340471327478334930 12553582 1 18334583455264440010 12644460 14 18046375142739282977 12696612 119 18340495555088398415 12716301 132 17976529516835310858 13140716 1 18198623237647293858 13172582 1 18341896298584527703 14178342 30 18271823289165783299 14817 1 12417244829310282045 15852999 172 17543054689599355876 15881359 60 18199447914386091167 16945 1 18337390547136408999 17804303 29 18059588935763723566 19930374 2 18268142063663107743 20361792 2 17968095339058304675 20559304 39 18196384816841091969 20871998 184 18339635629716227820 21421861 104 17687207669615332115 22149856 69 17199990785173847683 22959321 45 18341894125637063530 23184049 59 18272088296741956667 2334 1 18342737437790994294 23388829 49 17984127438341021871 23419403 2 15834168738216889839 23463225 33 18412547651536402555 2748010 2 18126287432691521974 5845 1 8640062714569841637 6786 2 15657726418252651894 6992083 37 18271236235328349871 81228 2 17973740085932445737 90316 7 18262237703248923545 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 5.41 2.71 1.3 0.13 1.58 0.01 -1.83 3.06 -0.03 -1.33 -0.05 0.03 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 786.5 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.29 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.8 30 0.37 4 0.12 5 0.12 6 0.03 7 0.03 8 -0.18 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 donor 6 4 6 10 12 15 17 rings 6 5 7 11 13 16 18 rings 7 2 4 5 6 7 8 9 rings 18 0 0 0 0 0 0 0 1 2