59895583 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 8 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 2 2 2 3 4 4 4 5 5 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 20 21 21 21 22 22 22 9 3 11 29 6 5 6 13 8 14 9 8 9 18 23 12 15 21 15 16 17 22 19 24 20 25 26 17 27 28 30 31 32 20 33 34 35 36 37 38 39 40 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 -1 2 6 4 9 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 32 33 34 35 36 37 38 39 40 0.2264 -0.9129 0.112 2.4951 3.6706 1.2393 2.5694 3.6699 1.2732 -4.569 -2.2187 -4.8129 2.5321 4.8752 -3.2719 -2.4626 -3.7597 2.5722 3.738 4.9079 -5.6809 -6.1928 4.6236 1.632 5.8014 -3.0769 -1.6669 -3.9324 -0.8192 1.9112 3.5725 2.2257 3.7627 5.8453 -6.4318 -6.155 -5.3223 -6.5903 -6.8602 -6.2105 2.1721 0.3563 -0.512 -0.7143 -0.0118 0.0541 2.198 1.4422 1.5496 0.4663 -0.0446 -0.8429 -2.1051 -0.7174 0.8654 -1.3538 -1.7529 3.683 -2.7938 -2.1021 1.4578 -1.2941 1.9099 -2.6675 -0.1968 1.8856 -2.0891 -2.7765 1.2219 3.9685 4.0661 4.1804 -3.8725 -2.6397 1.1205 1.6103 2.4354 -0.7081 -1.1984 -2.3458 -0.1803 -0.6312 -0.5476 -0.1257 0.1757 -0.2651 0.2435 0.3514 -0.0706 -0.0776 -0.3075 0.3376 -0.2866 0.3124 -0.4001 0.1078 0.4305 0.4252 -0.1477 0.1512 -0.1826 0.6874 0.5815 -0.52 0.5459 -0.7232 0.1919 0.7524 -1.1503 1.25 0.6531 -0.4866 -0.2733 0.2589 -0.9043 0.7923 -0.5235 1.5224 -0.1752 0.9941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0391EF1F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.9473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267868273137737814 11045977 3 18334295362001589047 11370993 144 18408602557167518077 11405975 8 18411703188426227825 11545043 162 17968098612435255577 12107183 9 18126012572529066761 12507560 40 18408885170252377397 12553582 1 18341599379501838310 12596602 18 16917063412329174634 12616971 3 17917991707109838807 13167823 11 18341047501747265471 13402501 40 18334859389723120642 13533116 47 18340208587270334091 13785724 45 17984716519102728342 138480 1 18411698799012505184 13911852 28 18267580200358219542 13955234 65 18341048639844923648 14341114 176 18413111658035844035 14790565 3 17760651764974713828 14866123 147 17476081224321978010 15042514 8 17835236754055118802 15196674 1 18409449198126467365 15250474 111 18129652153332865007 15352361 1 18410012091886806058 15475509 35 17168686593133091296 15475509 84 17917714543890611920 15927050 60 17981886660362678782 17492 89 18338236089133116907 17844677 252 18412550907654434361 1813 80 16877941650509452805 18785283 64 18263077876757895148 1979834 28 17989203720850930502 20645477 70 18335699464056538442 20739085 24 18189330337595823532 20832881 197 18261393282735227914 21033648 29 17345170234719474787 21049683 271 18334021614293829020 21065198 57 18410292544982858765 21065199 12 18336265755800503697 21065201 7 17531241769052204537 21197605 99 18050574233365387475 21267235 1 18341055117098775710 21279426 13 18335699378410400373 21859007 373 17750495318555045429 221490 88 18408606976387912264 2215653 11 18336539431106094623 23559900 14 18411414003550665161 239999 70 18259984890292526434 3004659 81 18041564650714299406 335352 9 18337953381626828101 3411729 13 18264766731050257016 3421961 26 18411417311055362584 4015057 19 18341037610764422453 4073 2 18041565848567011819 4214541 1 18409449172499055893 465052 167 18343024359261198038 5104073 3 18410862079416648689 6443956 14 18409731738318435940 7495541 125 18334859415750900142 77779 3 18409449223880433873 8272917 22 18341054115959633756 8863177 126 18115319976257057611 9709674 26 18261958569414770995 9995097 60 18410853240125935565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 13.27 3.18 0.71 13.76 1.44 -0.02 -4.37 -1.91 -3.72 -0.31 0.15 -0.02 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.886 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 15 13 10 14 9 16 3 17 1 5 6 12 8 4 7 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.14 11 0.1 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.46 20 -0.15 21 0.14 22 0.14 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.49 33 0.15 34 0.15 4 0.09 5 0.03 6 0.36 7 -0.12 8 -0.18 9 0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 10 11 12 15 16 17 rings 6 4 5 13 14 19 20 rings 6 4 5 6 7 8 9 rings 22 0 0 0 1 0 1 0 1 24