3161426 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 4 -1 9 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 23 24 25 26 26 27 27 15 25 28 24 9 9 10 11 14 12 13 15 22 24 48 28 12 29 30 13 31 32 33 34 35 36 17 18 16 19 37 38 20 39 21 40 23 41 42 22 43 22 44 45 46 47 25 26 27 49 28 50 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7.5633 -5.5785 -3.4077 -8.7827 -6.7929 2.6451 5.5392 -2.9663 -7.5236 3.3969 3.3948 4.7511 4.7883 1.2538 6.9297 7.6692 0.5509 0.4844 9.1662 -0.8425 -0.909 -1.5725 9.9723 -3.812 -5.2509 -6.3033 -7.4284 -6.9347 3.5427 2.8464 3.4777 2.8789 5.3085 4.6158 4.7106 5.3393 7.3237 7.4567 1.0902 0.9679 9.5028 9.4024 -1.2752 -1.4656 11.0422 9.6982 9.7996 -3.4239 -6.2994 -8.4679 -0.9126 0.3424 -2.3624 1.7314 2.6055 -0.0557 -0.0527 -0.1531 1.6124 -1.247 1.1668 -0.8565 0.832 -0.0795 -0.1682 0.6927 -1.2609 1.0763 0.4635 -1.2852 1.052 -0.1287 1.3526 -1.236 -0.9214 -1.7148 -0.8668 0.3738 -1.8957 -1.8152 1.7716 1.7675 -1.7543 -0.2518 0.3116 1.7601 0.4559 1.7456 -2.177 2.0106 0.6518 -0.5849 -2.2378 1.9597 1.1512 1.1694 2.4108 0.7322 -2.7651 -1.1335 1.0788 -0.0173 -0.5669 0.1143 0.4529 0.2669 0.3285 0.0282 0.166 0.6713 -0.033 1.2594 -0.5651 0.2067 0.3271 -0.6677 -0.1288 0.4794 -0.5562 -0.1883 0.42 0.0861 -1.4928 -0.2868 -0.3017 -0.5599 -0.4259 -0.0951 -0.201 1.431 0.8784 -0.792 1.5471 2.1646 -1.5276 -0.7363 -1.6797 -0.4542 -0.36 0.7559 0.4711 -0.7773 -0.4566 0.6393 -1.3808 -2.5366 -1.2722 0.2368 -0.8132 -0.5561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00303D5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334580119277241505 10050765 1 18124877850437540202 100830 39 18340767045079062025 10299344 5 18333447651220989627 106641 1 11530482246858679804 10666366 153 17346883347535860384 11181472 205 18339930316582059640 11315181 36 18113898282685268219 11638347 137 11674866798589203360 12089408 11 18334292076652262066 12144603 126 18261114080323555292 12236239 1 18335417988868993587 13383665 225 18269011820943867908 13530399 1 18187369835138351188 13533116 47 17458893856605277146 13885169 127 18272369759007760745 13947934 56 18341891837221309304 14251764 18 18334290972328598410 14251764 46 16153705435789411615 14294032 229 18266181638626537025 14428016 248 18040441005617769276 14617042 71 17096095805213641644 15131766 46 14331405737061521474 15183329 4 18187635912877883099 15198563 99 16629975343286729736 15301273 46 17060338522440179106 15419008 47 16630520722090774809 15461852 350 17275094060304964893 1577012 14 18408879625318041283 15980000 95 18187365441339490756 16087824 20 18340486669540171417 1754911 235 18409169935480102660 195137 175 18409171008351735120 21150785 3 17894629275626947406 21267235 1 18271527593161913170 21315763 28 18340483461109111951 22224240 67 14045740435173788508 232437 2 18413389855916091270 246663 6 16415485969725758814 3004659 81 18409162246997895752 3092352 35 18040434408004898043 335352 9 18413385458370233567 4017518 198 16774081786302632382 4073 2 17968379060234846675 4325135 7 18335420184098318558 4625314 4 17560799983360327140 5028188 123 18200876287971481470 5758199 1 17967249797421163722 59521270 166 18412263926503127598 59567204 34 18342175536706794793 59682541 35 13118001115068994774 6328613 192 18410292540936181649 67123 10 17894911858241262902 9663363 56 16774077376789619848 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.96 31.32 1.84 0.9 16.21 0.32 -0.03 10.65 -6.28 -3.22 0 1.44 -0.02 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 30 40 32 39 7 37 18 3 24 25 27 8 38 33 9 31 10 43 11 4 20 22 5 6 42 29 2 41 36 28 15 26 19 34 13 35 14 12 16 17 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 0.06 17 -0.15 18 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.12 24 0.71 25 0.05 26 -0.15 27 -0.15 28 0.22 3 -0.57 39 0.15 4 -0.52 40 0.15 43 0.15 44 0.15 48 0.37 49 0.15 5 -0.52 50 0.15 6 -0.84 7 -0.66 8 -0.55 9 0.96 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 8 donor 5 2 25 26 27 28 rings 6 14 17 18 20 21 22 rings 6 6 7 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 2