71312900 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 20 21 21 21 13 14 10 17 11 18 14 30 15 31 16 17 18 12 16 29 11 12 22 13 23 14 24 15 25 26 27 28 19 20 21 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 10 2 11 12 22 1 1 11 3 10 13 23 1 1 12 9 10 14 24 3 1 13 1 11 15 25 3 1 14 1 4 12 26 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 -0.5808 -0.8735 -0.2406 1.0728 -3.288 3.4378 -1.0039 -0.7567 1.9732 -0.0751 -0.9912 0.8915 -1.6063 0.1403 -2.3893 3.1544 -1.2689 -0.2086 4.0964 -2.0945 0.6111 0.5305 -1.8321 1.346 -2.2765 -0.5656 -2.9844 -1.7294 1.8215 0.5841 -3.7782 4.1274 5.1042 3.7621 -2.9863 -2.4092 -1.4997 0.16 0.6372 1.6343 1.9565 -1.6038 0.7266 1.8779 2.9401 -1.2277 -3.2081 -1.0545 0.574 -0.7798 0.1358 0.0198 1.2433 1.119 2.2625 -0.1033 -2.7951 0.019 0.69 -3.5482 0.7559 -1.4067 -0.4409 -0.652 0.7969 0.6657 1.7689 3.004 1.4754 2.2611 3.5801 1.7347 0.2725 0.6398 -2.97 -4.5013 -3.7524 1.7303 0.1821 0.8736 1.0885 1.1904 -1.5433 2.7577 0.426 0.6026 -0.4667 -2.921 0.4392 0.3402 -0.4841 1.2261 0.3866 1.9923 -0.4337 0.1975 0.6541 -2.7108 -0.668 1.6527 -3.7263 -0.328 -0.8921 1.9662 1.1336 2.7 -1.2085 -0.8958 -0.0049 3.5058 -0.1178 -0.3454 -0.5918 -1.7077 1.907 1.2181 2.5465 -3.9296 -4.6571 -3.361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440260400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 36.0929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.795 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12173636 292 18335129848351141316 14142880 1 17895194458652340692 14181834 199 11605405116173766001 14817 1 18340781428211671711 15163728 17 17759270421560796844 16945 1 18334013929752752330 17980427 23 17169013122148476501 20600515 1 17481470291597705426 20645476 183 18339078186111294624 229495 10 17254529631599641717 23352939 185 16735518748231072902 23419403 2 17323208877334697380 298252 57 17130404818793710029 576247 118 17831570242936904850 68419 9 15795059019559818978 81228 2 18118945104816352411 9925002 15 17751380553736623341 9999458 23 17904489497687656317 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.23 4.13 3.48 3.05 3.91 1.08 1.6 1.59 -0.59 -4.2 0.02 0.61 -1.88 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 763.466 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 219.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 24 81 145 27 150 109 148 157 118 107 26 34 154 18 102 114 10 49 134 139 100 110 116 88 156 89 75 40 90 84 141 142 39 166 85 160 146 91 103 66 31 32 101 122 19 126 71 67 108 74 119 124 133 56 135 51 28 60 151 80 48 131 35 58 30 153 121 78 62 161 106 73 115 95 152 158 37 15 23 8 47 14 97 72 82 36 6 149 61 120 44 83 137 55 93 113 54 43 59 77 92 163 20 162 165 164 79 2 42 96 16 111 140 22 144 123 168 155 99 9 13 147 167 129 5 112 159 57 70 98 76 130 170 132 17 127 143 64 87 69 21 38 128 25 105 50 125 86 136 94 4 169 45 41 138 63 65 3 33 104 68 29 11 52 7 117 46 12 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.56 10 0.28 11 0.28 12 0.3 13 0.28 14 0.56 15 0.28 16 0.57 17 0.66 18 0.66 19 0.06 2 -0.43 20 0.06 21 0.06 29 0.37 3 -0.43 30 0.4 31 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 21 5 2 3 0 0 0 0 1 2