52240596 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 33 34 35 35 9 8 7 7 7 6 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 22 20 21 14 8 10 27 8 11 9 14 28 8 9 23 24 25 26 11 12 13 16 29 17 30 15 18 19 17 31 32 20 33 21 34 22 22 35 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 33 34 35 1.9112 6.0786 2.2104 -2.0342 -3.1664 0.6637 -1.314 -2.186 -0.2288 -2.9794 -3.6733 -3.278 -4.731 1.8275 2.628 -4.3336 -5.0484 2.0039 4.0044 2.7561 4.7567 4.1325 -0.8351 -1.9373 0.3466 -0.6881 -1.3467 0.4305 -2.7214 -5.2925 -4.6019 -5.8638 0.9287 4.5096 4.7335 -3.5846 -0.6235 2.6442 0.5129 1.3999 1.7201 2.7668 1.582 2.8474 -0.4214 0.1557 -1.6833 -0.554 1.7118 0.4613 -2.3755 -1.8228 -0.7581 0.5066 -1.9319 -0.6671 -1.8864 2.7971 3.6669 3.7716 2.861 0.4222 0.9334 -2.1102 -0.1332 -3.3627 -2.3852 -0.8244 1.4473 -2.7916 0.6971 -0.355 -0.7118 -1.0355 0.659 0.7494 -0.3009 -0.1971 0.7893 -0.6979 0.3621 -1.2132 0.9554 -0.0098 0.0355 -0.6106 0.4546 0.2989 -0.1858 0.3409 -0.144 0.1194 -1.2881 -0.2344 0.6679 1.7839 -1.7719 1.3456 -2.0397 1.7834 -0.9788 0.9024 0.4426 -0.388 0.1487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031D20D400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.3813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18268991998962524934 12174731 88 17179388998415670018 12553582 1 18340194250342614667 12596599 1 17916605192486932859 12596602 18 17274825808757391043 12633257 1 17131559435410906937 13103583 49 17845950579834203025 13402501 40 18187652461139526947 13533116 47 17983011443552053079 13631057 29 18413106135256618464 14767858 380 18261407688873190508 14931854 50 18333447634052138094 15352361 1 18411417323681710571 15537594 2 18340498840875328559 16110190 28 18131071575256070476 17349148 13 17968097478606165656 17492 89 18193556670829227690 17780758 139 17847064359016386129 17909252 39 17773052864782771694 19930381 70 18408322203077480283 20028762 73 18342455967742734470 20291156 8 18412542102496821233 20775530 9 18409439310906069183 21054139 6 18261960657380611510 221490 88 18409729569228472440 22950370 63 18341056288880789017 23379529 103 17838904733378136766 235170 7 16805597079552179855 23559900 14 18335410284119885149 3246872 21 18411694421887254462 329604 57 18334297574115344894 3737641 26 18341056198855807086 4283 87 18411410726491046851 46194498 28 17314224656360647397 463206 1 18338801237819403251 5104073 3 18272364240222874912 5309563 4 18338516447523539795 5486654 36 18341621421115603017 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.61 11.45 3.84 0.95 1.31 0.25 0.03 6.84 0.29 0.33 -0.42 -0.64 0.11 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.955 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 22 16 32 14 8 35 23 17 26 34 13 11 18 10 24 21 6 12 33 30 36 38 25 3 19 9 15 31 37 28 4 20 1 39 27 29 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 -0.15 11 0.23 12 -0.15 13 -0.15 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.11 21 0.19 22 -0.15 27 0.27 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.03 5 -0.57 6 -0.73 7 0.18 8 0.01 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 3 4 5 8 cation 5 4 5 8 10 11 rings 6 10 11 12 13 16 17 rings 6 15 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 4