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-0.8729 0.4427 -1.0919 1.8305 1.9567 -0.1867 -1.4459 1.2692 -0.8386 -2.4678 1.415 2.3816 -1.2528 -2.8818 2.6734 3.6401 -2.2745 3.786 -0.6317 -0.1095 0.5274 1.5432 -0.2591 -1.207 -2.0927 1.2686 -0.4114 -3.5112 -3.7559 -0.64 0.2938 -2.771 -2.5355 1.6897 0.3346 -0.1135 -1.7637 -0.0034 -0.5348 1.0606 0.6881 1.5526 1.4054 2.9221 1.6786 1.6204 3.0518 -0.4886 -0.6022 -0.7168 -0.0383 -2.9625 -1.0103 0.5683 2.2806 -3.6783 2.7866 4.5062 -2.6086 4.7656 1.4199 -0.1519 1.8788 0.8674 2.4357 -1.0649 0.0215 -0.6569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C3700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 144.3205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18409171008452410087 12218070 45 17905006552707496408 12655387 17 17024863759144882453 131258 38 15741350462156121079 13383668 1 17750237088436790403 16090146 7 18051104163398604262 16096371 109 18410575071852342176 20554085 129 17846788412237929417 21033648 29 17703796971815677001 21133410 221 17113495284470001074 21987483 16 18412260615659361963 22956985 138 18117570521860612444 3383291 50 17976828901894457894 4394409 98 17758350362730771318 4461854 278 18334570275064538970 6679774 75 18264210381822740312 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 887.42 17.53 9.43 3.37 15.83 21.48 1.59 -11.85 16.47 -17.01 -1.38 -3.91 -1.56 -3.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1881.463 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 499.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 93 170 38 151 61 169 53 133 18 140 164 6 125 65 143 74 175 34 95 127 144 103 66 147 162 67 142 62 129 40 174 12 149 82 20 45 68 159 132 9 154 89 168 32 124 84 25 69 130 116 48 88 72 91 160 5 118 51 76 128 96 101 2 113 92 35 150 115 171 114 39 10 176 73 81 165 102 8 152 24 70 11 19 104 41 156 63 135 138 153 167 17 121 52 108 94 173 111 146 37 126 110 123 21 158 28 4 59 106 90 179 163 157 50 47 23 71 60 109 155 80 7 178 119 105 64 44 100 26 57 137 49 99 86 22 15 134 83 107 55 54 166 27 122 98 148 77 145 3 16 56 29 112 180 139 120 13 75 78 131 117 97 141 87 42 85 31 14 58 33 172 36 161 136 177 30 43 46 79 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 0.37 10 0.41 11 -0.14 12 0.3 13 0.41 14 -0.14 16 0.27 17 0.27 19 0.19 2 -0.5 20 0.31 21 -0.15 22 0.41 23 0.4 24 0.28 25 0.54 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.07 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.07 42 -0.2 43 0.47 44 0.27 45 0.27 5 -0.6 58 0.15 59 0.37 6 -0.81 7 -0.73 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 82 0.15 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 1 9 cation 4 19 26 27 28 hydrophobe 5 5 10 11 13 14 rings 5 6 12 15 16 17 rings 6 29 31 32 35 36 39 rings 6 30 33 34 37 38 40 rings 6 8 11 14 20 21 23 rings 45 3 2 1 0 0 0 0 1 2