18633075 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 16 16 16 7 10 11 12 30 15 31 15 7 9 11 8 17 11 12 18 10 15 19 13 14 16 20 21 22 23 24 25 26 27 28 29 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 17 1 1 8 7 11 12 18 1 1 9 6 15 10 19 2 1 12 3 8 16 20 3 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 0.2841 1.0391 3.6682 -2.2427 -3.5566 -0.1143 0.6921 1.9373 -1.2483 -1.4373 0.95 2.921 -2.3119 -1.9791 -2.4843 3.8828 0.5195 2.4535 -0.9792 2.427 -2.3065 -3.3569 -1.9824 -2.0453 -1.348 -2.986 4.4589 4.6082 3.3576 4.1667 -3.0331 1.9799 -2.29 -0.7465 -1.832 -0.9088 -0.5545 0.5021 -0.2909 -0.1854 1.3412 -1.3022 0.3029 1.7531 1.9663 -0.9944 1.2594 0.5907 -0.7394 -0.4514 0.818 2.8403 1.4632 1.2891 3.0578 1.73 1.5947 0.7415 1.6578 2.0958 -1.2056 -2.3642 0.0814 -0.6481 -0.9369 1.0019 -0.6158 0.4601 1.079 0.6596 -0.3693 -0.2252 0.0452 -0.3228 0.9679 -1.5125 -0.036 0.3714 2.1554 1.5216 -1.4011 -1.1508 1.112 0.8113 1.9043 -1.4338 -2.377 -1.7331 1.1466 -0.3459 0.8409 -0.2393 1.2349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011C517300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18408042930864734041 11206711 2 18335976523748879245 12138202 97 18188762826075111477 12423570 1 11614173618326194288 12897270 3 18340484461472631532 12932764 1 18041564620380230224 13140716 1 17978228592765098714 13296908 3 18131633370364423100 13299463 15 18413105048038977368 13380535 21 18197508337077589747 13380535 239 18339644442830681927 14614273 12 18261664900703809317 15852999 172 17761732275085994577 16945 1 17821731658409716984 17357779 13 18267570472567829151 17844478 74 18339931514192107122 18186145 218 18342178822050353228 18511873 20 10303825292984654268 19868273 325 18408041814183870836 20525323 117 18410855447380449089 21501502 16 18339922589234384643 22721475 48 18411982489917436419 22802520 49 18200600172691813196 2334 1 18338794516116262211 23402539 116 18268416009968272046 23419403 2 14681516699916586259 23557571 272 18411136939875022308 23559900 14 18200876163818531334 2748010 2 18340756126628246984 353137 74 18259978288621570843 528886 8 18341331085310000624 8030462 33 17630307671708778281 81228 2 18261396624573042929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.66 5.39 2.29 1.09 2.82 0.03 -0.07 0.08 -0.67 -0.87 -0.17 -0.27 0.23 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 620.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 6 3 5 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.23 11 0.58 12 0.28 15 0.66 2 -0.57 3 -0.68 30 0.4 31 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 13 14 hydrophobe 3 4 5 15 anion 7 1 6 7 8 9 10 11 rings 16 4 3 1 0 0 0 0 1 1