853264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 11 12 12 13 13 14 14 15 7 8 10 7 11 20 6 7 10 8 16 17 18 19 10 11 12 13 14 21 15 22 15 23 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 4.6947 -2.823 -0.9607 -0.4315 -1.9029 -3.345 -1.6751 -3.8855 0.5841 -0.7813 0.7141 1.7136 1.9941 2.9822 3.1222 -3.6523 -3.679 -4.7216 -4.232 -0.3484 1.6257 2.1076 3.8572 1.1088 1.6995 -2.5565 1.4786 -0.3946 -0.6683 0.9158 0.7442 -0.7406 -1.347 0.6675 -1.5618 1.2295 -0.982 0.4068 -1.0561 -1.358 0.9722 0.869 2.4856 -2.6443 2.3116 -1.6272 0.0184 -0.0563 -0.0071 -0.0311 -0.0275 -0.0569 -0.032 0.1748 -0.0018 -0.011 -0.0139 0.0168 -0.0072 0.0234 0.0113 -1.0333 0.7229 -0.4945 1.2081 -0.0419 0.0259 -0.0163 0.0378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D051000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.1112 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16609416383150354615 10608611 8 18410853244036177120 10967382 1 18410856533880541798 10980938 120 18408886209344410058 11132069 177 18412258432717761504 11471102 20 18410851032022212996 11543360 7 15769482222813280132 12251169 10 18335418002070289616 13140716 1 17977952602577468089 13221675 6 18410293631303720502 13380535 76 18411418427520285470 14144814 61 18410011022355358576 14325111 11 18410855430121581893 14897335 6 18410853274359144734 15196674 1 18410573967976895682 15219456 202 18413112740615678358 15309172 13 18411708655692878747 15442244 35 18194681467160862658 15536298 74 18342458106387858710 15775835 57 18411703175008595232 16945 1 18338234976276930206 18186145 218 18341336569724709741 193761 8 17834114521533525197 200 152 18130496501337940621 20510252 161 18272373044504982609 20645477 70 18269270179720581247 21267235 1 18410301332127627022 21501502 16 18411130351199907390 2334 1 18410573950928960277 23402539 116 18342448274975577421 23402655 69 18343012264575042813 23463225 33 18335701598402018446 23559900 14 18272373097041485420 2748010 2 18337674092276611999 3312278 4 18340491157194653864 335352 9 17978228257725721687 474 4 17024317538173020564 4990 188 17988653978005814612 5104073 3 18410012113292889858 528886 8 18411414007755981122 53812653 166 18342453764059962552 54173680 148 18120938570753053211 69090 78 18413385449374292239 7364860 26 18269837523947915398 9709674 26 18341336664515027982 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 293.84 6.91 1.97 0.6 2.21 0.62 0 -2.36 -0.14 -0.23 0.01 0.03 0 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 646.908 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.18 10 0.47 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 0.18 2 -0.36 20 0.4 21 0.15 22 0.15 23 0.15 3 -0.57 4 -0.6 5 -0.12 6 0.14 7 0.18 8 0.28 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 2 5 6 7 8 rings 6 4 5 7 9 10 11 rings 6 9 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 3