45923492 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 11 30 6 6 7 7 13 14 9 10 21 22 11 12 16 17 13 14 23 15 15 24 18 25 19 26 20 27 20 28 29 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 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 0.0149 -3.2807 -2.3171 -1.8431 -3.5645 -2.5135 -2.4371 1.4122 0.051 2.5549 -0.5907 -0.5606 -1.8438 -1.8139 -2.4554 2.9265 3.252 3.9955 4.3209 4.6926 1.4899 1.5035 -0.047 -3.4334 2.3989 2.9881 4.286 4.8658 5.5255 0.8961 -2.3229 -2.8261 -2.7423 3.6383 2.6048 -2.2746 2.5859 0.0314 0.0596 0.0734 -1.1241 1.2888 -1.0785 1.3343 0.1506 1.2813 -1.0955 1.3205 -1.0565 0.1515 0.9059 -0.8011 2.2005 0.1634 2.2025 -2.0441 2.2613 -1.966 0.1821 -2.2235 -0.7862 -0.3784 1.5924 -0.1393 0.7482 0.4459 0.198 -1.5736 -0.908 -0.6161 -0.5433 -0.6618 0.0675 -0.051 0.3136 -0.0258 -0.3109 0.8696 0.5845 1.1747 -2.2374 -2.2819 -0.9576 0.7909 -0.2572 -0.7686 1.3279 0.82 1.8711 -1.1684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BCBCA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18193276514939440890 11357001 24 18335706061194890011 11370993 70 18195802973100045960 12077114 3 18272363153543231764 122479 349 18130220454809781108 12251169 10 18334859368590824884 12500047 106 18265333906876554940 12507560 40 18201997733997146654 12553582 1 18050024473060840239 12596599 1 17385438852034172538 12633257 1 18190729844193541186 12788726 201 18117013258301446331 12824470 246 17313939873911036714 12892183 10 18339349868989753890 13004483 165 18268699688010472143 13140716 1 18266189498901030569 13583140 156 17988913479850717314 14178000 22 18192142699149785621 14178342 30 18334013869961118718 14223421 5 18341332279532298982 14289901 80 18335985358897527232 14420673 8 18122059811433087850 15295992 7 17846487107080390448 15806764 133 17703248268785306188 15842332 3 17749972036486708780 16110190 28 17973707092711649114 16945 1 18265917816323011573 17804303 29 18265904549327549630 20361792 2 15936125266455695398 20510252 161 18271810163249620426 20871999 31 8718828682282635099 21065199 12 18342450457367570354 21524375 3 18124597479346715053 21650355 55 18337389469199759923 21731228 192 18193563255166358545 22182937 141 18272935972841110145 23184049 29 18336271248636491924 23402539 116 18341322345568401309 23419403 2 17557686239281476801 23503958 8 18260261962975257722 23557571 272 18272103707100257332 23558518 356 18335422369904336662 23559900 14 18199199403932204942 2748010 2 18200894888762735974 3086196 2 18336541711290564782 3187 122 18122882472930332064 4340502 62 18196943167375714849 5104073 3 18338784664373558264 5283173 99 18190438585233883789 58807428 26 18045508508433049577 6049 1 17774182144469315886 7097593 13 18188202088420179194 7364860 26 17185039367395537245 7615 1 17822303425983725644 81228 2 18263945326896353135 84936 182 17405428806234531593 90316 7 18339652259971821235 9709674 26 18271525304070945262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.28 7.72 3.34 1.14 6.61 0.72 0 0.23 3.03 -4.69 0.59 0.34 -0.26 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.6 Conformer RMSD 7 2010.05.05 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 5 6 7 8 3 12 2 13 11 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.53 10 -0.14 11 0.08 12 -0.15 13 0.13 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.45 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.29 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 10 16 17 18 19 20 rings 6 9 11 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 4