54714058 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 51 52 53 54 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 15 15 16 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 14 49 11 17 6 9 11 17 21 46 7 29 30 8 31 32 13 33 34 10 15 14 16 12 14 17 18 35 36 19 37 20 38 39 40 41 20 42 45 22 43 44 23 47 48 24 25 26 50 27 51 28 52 28 53 54 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.3547 -0.2585 -1.3422 1.9469 -1.4607 2.1927 2.2011 0.8614 3.012 2.7825 0.6801 0.4568 0.8569 1.4533 4.2872 3.8341 -0.8739 -0.4624 5.3178 5.0915 -2.7648 -3.7571 -4.0053 -3.2096 -5.0304 -3.4392 -5.2602 -4.4646 3.1239 1.409 2.9989 2.4001 0.0512 0.6535 1.6716 1.0341 4.5354 3.6946 -1.293 -0.6643 -0.4355 6.2963 -2.6218 -3.1526 5.8903 -0.9659 -3.3924 -4.7074 0.46 -2.4075 -5.6554 -2.8192 -6.0579 -4.6429 -3.1572 0.58 -2.1826 0.6117 -2.1788 1.9235 3.0254 3.1063 -0.0432 -1.3014 0.0408 -1.3061 4.2363 -1.9268 0.5416 -1.9444 -1.9348 4.2987 -0.1089 -1.3523 -2.787 -1.8849 -0.5811 0.5305 -0.4877 1.7358 0.7174 1.8292 1.9048 2.1442 2.8871 3.9817 3.2662 2.166 4.0882 5.1963 1.5019 -2.9198 4.5004 3.3571 5.1 0.356 -3.7097 -3.0652 -1.8637 -1.9389 -1.6724 -2.4177 -3.509 0.4726 -1.3475 2.6005 0.7901 2.7673 0.736 -1.7523 -1.7685 -1.0369 0.5604 -1.634 -0.5812 0.1504 -0.3453 0.2327 -1.1614 -0.5385 1.1795 0.1193 -0.228 0.9144 -0.6642 1.9327 0.4507 1.0224 0.6994 1.4291 0.711 0.9883 -0.2301 0.3246 -0.8939 -0.6166 -2.211 -2.3689 0.1543 -1.0804 -0.5713 0.6732 1.8979 0.681 -0.6674 1.375 1.2492 2.4532 2.6777 0.5274 1.272 -0.2868 1.551 1.4149 2.4427 1.5599 0.5965 1.7193 -0.4563 0.5387 -1.6272 -1.1339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DECA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.4496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18122046616607200098 10675989 125 17037529974204118973 1100329 8 18411416245803519124 11456790 92 18334581201356254217 11513181 2 17700133192670339582 12633257 1 18337967718196071873 12788726 201 18341908368060301692 13140716 1 18410285930970736180 13583140 156 18336269067136191755 14466204 15 18408601470160893098 14790565 3 17898023566764306084 14955137 171 18411706487014228894 15238133 3 18187091607071668942 15475509 84 18408610253153027952 1601671 61 18334580135787619758 17974551 9 18042132105660951675 17980427 23 18201441337936978689 18336668 15 18333168375436508580 20715895 44 18044936767183194325 20739085 24 17604152639889801022 21033648 29 17774428417430377835 22889206 1 18265032795826261144 23559900 14 18187642565961949573 345986 75 18043230367727330762 3680242 22 18338251366457941609 392239 28 18270115704336550888 653340 110 17981885237985446040 9896288 288 17840020742228107992 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 548.66 10.31 4.7 1.49 2.9 4.44 0.08 -2.08 -1.25 -0.35 -2.09 0.2 0.53 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1164.959 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 85 4 27 42 90 95 66 75 32 68 96 79 76 21 72 23 39 93 34 73 64 35 2 29 60 50 5 63 6 28 19 71 70 88 43 65 26 84 67 92 9 55 48 31 98 45 83 81 62 25 7 54 10 80 47 51 89 22 57 24 44 61 33 20 16 13 53 87 15 94 86 12 59 40 74 18 17 78 8 56 52 3 37 91 41 11 38 49 14 82 58 46 97 77 69 30 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.53 10 0.03 11 0.62 12 0.03 14 0.05 15 -0.15 16 -0.15 17 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 37 0.15 38 0.15 4 -0.48 42 0.15 45 0.15 46 0.37 49 0.45 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.3 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 23 24 25 26 27 28 rings 6 4 9 10 11 12 14 rings 6 9 10 15 16 19 20 rings 28 0 0 0 0 0 0 0 1 7