52907922 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 32 9 9 9 8 8 8 7 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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 14 17 18 18 19 19 20 20 21 21 22 15 15 15 13 17 12 16 10 12 25 13 16 26 11 13 15 23 24 12 17 16 18 19 27 20 28 21 29 22 30 22 31 32 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 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 31 32 6.3693 5.256 4.3997 -0.2884 3.8343 -1.8027 3.1828 -1.9089 0.5001 4.5084 1.5402 2.9042 -0.55 -3.898 5.1334 -2.4557 1.0659 -4.4739 -4.7055 -5.8573 -6.0889 -6.6648 4.414 5.1345 2.4036 -2.5174 1.5036 -3.8632 -4.3084 -6.3059 -6.7191 -7.7422 1.8142 0.4435 2.3821 -2.5541 -1.9132 1.3633 0.2248 -0.8715 -0.555 0.7316 -1.4332 -1.0876 -1.2713 0.4952 1.3465 0.3761 -2.6482 1.7399 -0.6361 1.8536 -0.5227 0.7222 1.48 -0.0854 0.8658 -1.6099 -3.6028 2.6336 -1.619 2.8226 -1.4017 0.8107 0.0875 -1.1917 -0.6561 -0.4701 0.1399 0.5937 0.7575 -0.1138 0.2347 1.0313 0.0688 0.3201 -0.0975 0.0763 -0.1956 0.2182 -0.359 -0.1775 0.1925 -0.3151 0.0549 -0.1989 1.824 1.4036 0.878 -0.4545 -0.6107 -0.2772 0.4274 -0.5135 0.154 -0.3042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03274F9200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.3219 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 2012.01.18 10 15 18202844344817732275 10591671 39 18340198605650390951 10595046 47 18336831978772270531 10670039 82 18114172086402333424 10730089 47 7997679905473600973 10835480 77 18342463694652397253 12596602 18 17418097611401180201 12633257 1 15625939781859147652 12730499 353 18187358839805327102 12838862 33 18337409153483965608 13899415 154 17458346338722213457 14251732 16 18343300354133627043 14251764 30 5617246066196805589 14257110 125 18410855452007829544 14528608 73 18334016103227710853 14774955 27 18411985779714614215 14931854 50 17967803947646270568 15142526 21 17845373250293377496 15183329 4 15502370127851826692 15196674 1 18409450323339353243 15322687 12 18262241015117576376 15342168 16 18413390921336558094 15961568 22 18202281424433924677 17844677 252 18265328589812394475 17980427 23 17988640762381109903 19784866 240 9007062387044784515 20567600 234 16630519609825814127 21049683 271 18334579006765459825 221357 26 17313100865303962784 23272321 79 18411420609732644583 23559900 14 17975982278263388683 239999 70 18189053273086406191 245318 6 17773296955704677220 2838139 119 18410301280830456732 335352 9 18409445904562018774 3472631 163 18337386029448154844 34797466 226 18113329847631108591 4073 2 18272366491213174531 4325135 7 18410014317265187807 474 4 18413387644144661698 5104073 3 18270114764302942979 53794403 172 18120378661784696944 5486654 2 18260268529990652891 6327066 14 18337392643571183348 7808743 9 18338521841580282170 7970288 3 9151184142500786564 960060 61 6050439344961908746 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 398.38 16.91 2.51 0.77 3.19 0.45 0 -10.77 -1 -2.03 -0.4 -0.54 -0.1 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 851.868 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.2 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 39 27 16 43 20 41 11 33 23 15 19 26 45 9 38 31 14 40 28 36 7 42 25 44 30 18 32 13 8 34 29 10 5 35 2 22 24 17 12 6 21 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.34 10 0.3 11 0.14 12 0.72 13 0.54 14 0.09 15 1.02 16 0.54 17 -0.01 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.73 8 -0.49 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 4 9 11 13 17 rings 6 14 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 6