12300355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 7 7 9 16 20 16 17 24 13 9 10 11 12 14 18 15 19 17 21 14 15 22 23 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 -3.8969 -4.0799 5.0067 5.0126 -1.9427 -4.0142 4.4017 0.1922 -1.2832 0.8864 0.8927 -1.9596 2.9818 2.2812 2.2874 -3.324 -3.4423 0.3542 0.3652 -1.3831 -1.4671 2.7886 2.7998 -5.0292 2.3609 -2.2534 0.0329 0.006 1.1476 0.0582 0.0113 -0.0429 -0.0607 -0.0188 -0.0491 -1.2191 -0.0071 -0.001 -0.0312 1.2707 -1.2043 -0.0129 -0.0669 1.9959 -2.1854 0.0177 -0.0364 0.1061 0.0104 -0.0188 -1.1033 1.0918 0.0116 -0.0048 -0.0042 0.0059 0.0092 -1.2035 1.2122 -0.0042 -0.0007 -1.2069 1.209 0.0058 -0.0095 -2.1517 2.1629 0.0183 -0.0116 -2.168 2.1677 -0.0089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBB04300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.795 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18411144644782276035 10912923 1 17894348891297681672 11471102 20 15913324689625175040 11796584 16 18199754657104498894 12236239 1 17675924296353370379 12500047 106 18342452617177093823 13167823 11 18334292063556584546 13675066 3 17775282785657737462 13760787 19 18335701607034372122 13760787 5 16153428342301724718 14386348 63 17632582651703455807 15219456 202 17703793600044134511 15375358 24 17561080280798697300 15653759 3 18202844370012587811 17834072 33 18113620122795276926 18186145 218 16153717530844526710 19026448 4 18131351908240855366 19026448 5 18113899360167892162 1986462 14 18413108363927829207 200 152 16732978752090833735 20279233 1 17775851211515119759 204376 136 15213308542753533698 20645477 56 18340492166987066217 20645477 70 16486696848898555388 21065201 7 18412544293083110122 21426921 1 18410293618983178141 22094290 60 18412263960551739467 2297311 6 18271538562381565829 23175994 123 16988849388324115921 23402539 116 18335697247652901900 23402655 69 15864616341341568575 23493267 7 18201718410239908403 23557571 272 18272661133710119405 23559900 14 18200881647900938014 4214541 1 18410856542481129824 474 4 17097502148603527436 573450 72 18261103058899384242 77492 1 17676488345728735691 77779 3 18410856560014322994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.43 9.68 1.45 1.08 4.56 0.13 0 0.04 -0.03 -3 0 1.18 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.414 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.8 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 24 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 0.13 14 -0.15 15 -0.15 16 0.69 17 0.62 18 0.15 19 0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.37 3 -0.52 4 -0.52 5 -0.54 6 -0.49 7 0.91 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 9 12 16 17 rings 6 8 10 11 13 14 15 rings 17 0 0 0 0 0 0 0 1 6