55473 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 55 8 8 7 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 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 20 21 21 22 22 24 25 25 25 26 26 17 21 26 55 8 9 13 22 23 49 7 23 25 23 24 24 10 27 28 11 29 30 12 31 32 12 33 34 35 36 14 37 38 15 16 17 39 18 40 19 19 41 42 21 22 43 44 45 46 47 48 26 50 51 52 53 54 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 55 0.8335 4.3107 -3.3709 2.3982 2.0673 2.8263 2.1899 -4.8043 -2.809 -5.052 -2.9915 -4.4575 -3.1468 -1.725 -1.0966 -1.0361 0.2206 0.2811 0.9094 1.6089 0.4214 2.7824 2.4472 2.6521 1.5838 2.9571 -5.1948 -5.3701 -1.7338 -3.2791 -6.1288 -4.6077 -2.4016 -2.6061 -4.5535 -5.0179 -3.4418 -3.7694 -1.6647 -1.513 0.8182 1.9363 1.2821 1.9552 0.05 -0.3785 3.1851 3.5917 2.0806 0.6656 1.3759 2.3542 2.2972 2.8025 4.4198 2.2773 -0.6855 0.0594 -0.8437 -2.2112 -0.2011 -2.1884 -0.1239 -1.1025 -1.3722 -2.3826 -2.614 1.2817 1.7637 1.797 2.1772 2.2439 2.624 2.6575 0.9674 1.3077 0.3768 -1.0264 -0.951 -3.3995 -0.432 0.7405 -0.1966 -0.9702 -1.2292 -1.5119 -1.2347 -2.3162 -3.2397 -3.4752 -2.8509 1.147 2.0985 1.5145 2.1564 2.9445 3.0046 0.2652 1.8773 0.3849 1.7404 1.1151 0.1479 -1.594 -3.1469 -4.1725 -3.7497 -0.8811 0.6516 -0.3039 -1.6681 3.0818 0.2378 -2.0823 -0.1815 0.2171 1.1543 -0.03 0.9408 -0.8785 0.1243 -0.2242 1.0093 0.896 -0.3489 2.0362 -0.4536 1.9317 0.6867 -3.5233 -2.6305 -2.7506 -0.7309 1.345 -0.8423 2.6835 -0.5808 0.9083 1.1108 1.9252 -1.0262 -1.8725 -0.7989 0.6882 -0.8944 0.6886 2.0585 0.6186 -1.2309 3.0124 2.8195 0.6115 -4.2995 -4.0282 -2.1681 -3.2424 -2.0469 -3.4534 -2.691 -1.3785 -0.0977 -1.5334 3.4337 2.7107 3.9697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D8B100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.4482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 14834982087471718595 11244481 83 16988014794864196400 11578080 2 18261105236348557820 11720765 8 15936952081671760628 12166972 35 17749096803572104771 12403259 327 16982092653227430040 12553582 1 18341067262970636435 14081887 123 18129092338467510755 14114206 34 14854718008011632454 14713325 29 8105533719603850205 20600515 1 18188196667607430322 20626108 58 18113609110404281755 20775530 9 18194408788283014007 21315764 21 11603388551776885432 21421861 104 18200042870879200241 23419403 2 17903875093889203840 23559900 14 17274279274496483189 238 59 17024902434707327444 35225 105 17341256956908948029 6786 2 13541614456807353652 6823239 73 17917163769920845879 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 498.42 7.85 3.73 3.16 8.68 0.41 -1.33 5.59 1.56 0.54 0.75 -4.81 -0.71 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1032.731 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 286.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 30 54 4 49 67 72 53 96 104 18 82 125 102 31 35 75 116 100 64 89 94 95 50 9 105 114 110 28 71 2 21 108 32 130 69 131 126 60 6 106 45 44 27 101 66 61 107 78 3 98 85 68 20 16 5 109 41 129 97 99 74 33 52 112 8 19 26 40 118 93 34 124 29 128 36 76 24 81 115 10 113 91 70 88 80 86 90 79 65 22 14 25 121 17 57 12 7 55 123 47 59 119 23 13 11 83 62 87 122 77 84 58 42 117 46 56 73 63 92 103 111 43 39 15 37 120 127 51 38 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.36 13 0.41 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.68 21 0.28 22 0.37 23 0.27 24 0.34 25 0.26 26 0.46 3 -0.81 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 49 0.4 5 0.31 55 0.4 6 -0.57 7 -0.71 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 4 donor 4 4 5 6 23 cation 5 5 6 7 23 24 rings 6 14 15 16 17 18 19 rings 6 3 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 3