70551860 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 17 9 9 9 8 8 8 8 8 8 8 7 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 9 -1 12 1 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 20 22 23 23 24 25 26 26 26 27 27 29 29 29 30 31 32 32 32 33 33 33 22 28 28 28 14 17 21 26 27 30 21 12 12 30 15 15 16 21 16 18 19 34 22 23 19 35 36 24 25 28 24 25 37 38 39 27 40 41 42 43 31 32 33 31 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 1.0202 3.692 4.2528 4.7527 -1.2254 -1.6499 0.9536 -3.8143 -6.2709 -5.6983 2.8706 -5.5142 -3.1641 -2.2688 -4.4077 -2.0947 0.0026 -3.5124 -4.5819 2.4509 -2.9397 1.1218 0.1076 2.3459 1.3318 -1.3105 0.1519 3.7601 4.267 2.2978 2.9433 4.7856 5.3445 -1.1339 -3.6537 -5.5452 -0.7514 3.2221 1.3928 -1.9359 -1.4791 0.4252 0.3335 2.2658 5.477 3.9836 5.3167 6.1661 5.0124 5.7505 1.853 2.1252 0.6265 2.7104 2.6837 -1.9457 -2.8776 -2.5379 -0.9521 -0.5937 -3.3112 -0.4408 -0.2442 1.9146 0.3398 0.5432 2.4855 2.4987 1.7112 2.0985 -1.6997 2.0987 2.6789 1.9053 2.4851 -3.3109 -3.4025 1.8939 -2.1253 -2.8969 -2.2999 -1.5021 -2.5117 0.0862 3.5666 2.1809 2.9904 1.6026 2.6431 -3.73 -3.8635 -4.447 -2.8052 -1.9791 -2.1867 -1.2634 -0.5709 -1.787 -2.5231 -3.4952 -3.0325 2.7173 1.2452 0.9116 -1.1994 0.3766 -0.0853 -0.1371 -0.3526 1.7363 1.1236 0.506 -0.172 -0.7843 0.0687 -0.5986 -0.5906 -0.5434 -0.1171 0.6896 0.017 -1.328 0.7868 -0.688 1.4269 0.5872 0.9782 1.374 -1.2286 0.1299 -1.0635 -2.4994 -0.2543 -0.8214 -0.6857 0.0669 1.3751 -1.2573 2.5001 1.3832 -0.3444 1.1638 1.8793 -1.8523 -3.0018 -3.2061 -2.2758 -0.2919 0.7846 -0.5107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434893400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.756 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 17979634533177008774 11513181 2 18129658733433635742 12156800 1 15866015894862589238 12422481 6 18120904336000676384 12633257 1 18127132098805194865 13383668 90 15870518280074446946 13402501 40 18411417289686183490 13615921 28 17631733751143303200 13617811 41 18113904887875764197 14400156 413 14368862262346017356 14647877 51 18413386536665714922 14725015 67 18336261224061789383 14790565 3 16679503660514345317 14932702 115 17904202529637873428 16067689 134 17407970885745334129 17093844 170 18409730707610765320 1813 80 17240478108977460965 20642791 178 17825695290886359749 20642791 35 18410008806880695171 20764821 26 18263911186096185810 20775530 9 18337953394042068997 23559900 14 18408606937586111749 238918 7 18127398176413202890 338550 245 18261397775328729837 437795 51 18131633383909052772 469060 322 17753348473571123862 5047190 48 17834388300298710840 508706 21 18334857255129512839 5265222 85 17906456876726471420 6823239 73 18340481163085383090 86090 222 18409448089698124242 9543594 6 18409166588803844870 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 613.11 11.53 5.26 1.92 5.75 1.83 -0.46 4.28 0.52 -3.17 0.94 -2.43 -1.17 2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1292.974 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 112 8 207 100 91 139 146 208 175 165 221 94 121 65 122 38 125 80 224 188 220 109 53 164 2 46 12 128 163 50 215 141 15 159 180 9 103 7 55 156 81 86 202 189 92 199 168 11 227 110 39 119 83 226 20 108 143 48 130 36 40 17 58 97 155 90 69 148 27 66 43 212 22 106 171 71 225 70 98 63 133 60 3 37 140 41 216 166 223 209 195 99 213 137 190 82 187 59 219 218 62 42 21 152 75 181 183 29 95 30 197 194 193 150 28 117 132 78 47 177 67 127 61 200 52 68 154 33 147 74 186 77 79 10 57 138 102 201 123 172 151 34 173 26 88 31 169 13 124 170 179 191 126 89 45 129 4 135 19 18 184 205 14 145 214 131 16 24 6 222 114 96 25 192 120 115 101 198 203 149 204 210 111 153 174 93 84 116 105 113 211 85 178 49 196 162 32 72 76 54 64 51 23 107 167 158 160 144 217 73 142 87 35 228 5 161 185 118 44 182 136 176 104 56 134 206 157 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.52 11 -0.57 12 0.91 13 0.09 14 0.08 15 0.13 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 0.63 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 28 1.16 29 -0.28 3 -0.34 30 0.71 31 -0.14 32 0.14 33 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 44 0.15 5 -0.17 6 -0.43 7 -0.43 8 -0.57 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 acceptor 1 11 acceptor 1 5 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 3 29 32 33 hydrophobe 6 13 14 15 16 18 19 rings 6 17 20 22 23 24 25 rings 33 0 0 0 0 0 0 0 1 1