71529388 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 56 57 58 59 60 61 62 63 64 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 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 19 27 20 28 22 29 23 7 23 48 7 10 11 30 31 32 9 12 33 34 15 35 36 37 38 39 40 41 42 21 43 44 14 16 45 46 17 18 16 47 49 20 50 19 51 22 22 24 52 25 26 53 26 54 55 56 57 58 59 60 61 62 63 64 1 1 1 1 1 1 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 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 9 47 16 49 13 2 1 21 12 52 24 53 26 2 1 25 23 54 26 55 24 2 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 56 57 58 59 60 61 62 63 64 0.6826 -3.0422 -0.5688 3.7664 3.8611 5.7672 5.2971 -3.5417 -3.2739 7.293 5.1484 -2.7871 -3.056 -2.393 -3.5571 -2.6753 -3.0261 -1.1469 -0.5338 -2.4132 -1.2931 -1.1671 3.2174 -0.4855 1.741 0.9528 1.2606 -4.3134 0.2867 5.4293 5.7603 5.5891 -3.3055 -4.617 -3.879 -2.2313 7.6157 7.747 7.6857 4.0566 5.5026 5.4119 -3.1061 -3.0873 -2.7675 -4.1441 -4.6024 3.3221 -1.6277 -3.992 -0.7024 -0.8729 -0.9181 1.327 1.3792 1.4705 0.6528 2.2248 -5.0532 -4.6671 -4.2349 0.6919 -0.2739 1.1192 3.0746 2.6502 3.7416 -2.7619 -0.4437 -0.2013 -0.3235 -4.1872 -3.6527 -0.1337 1.0373 -3.4891 0.1657 1.1184 -2.2058 -1.2609 1.4522 1.6653 2.5459 2.3329 -3.59 2.8799 -1.6694 -2.5188 -1.5213 -2.6053 2.6813 2.0472 3.1721 -1.0825 -1.1977 0.56 -5.2591 -4.1069 -4.246 -3.8743 -0.0704 -1.0289 0.7399 0.9678 1.1511 1.9488 -2.4413 -3.9547 0.4183 0.3051 -1.9192 0.4133 -1.5298 0.9938 1.3676 -4.5908 -1.5237 -0.5209 -3.6015 1.6065 3.0092 3.1937 2.3603 2.4108 0.9575 3.9833 2.4919 2.6395 1.0527 -1.9279 -1.3268 -0.7296 -0.8431 0.7157 -0.7381 -0.0499 1.3659 0.8119 1.3644 -1.1909 2.2902 1.3266 1.6593 2.0167 0.1292 1.6324 0.7412 -0.762 -1.0815 -0.456 -0.8292 -1.0743 -0.9547 -0.9597 2.2958 -2.1632 -2.3151 1.2761 -1.2099 -1.3168 -0.0655 -0.2551 2.0641 1.6286 1.8564 0.3742 0.2806 1.4047 2.3948 0.8169 -1.2493 -2.1377 3.3185 2.2517 1.5566 -0.9292 2.1293 -0.0549 2.5762 -1.0139 -1.1483 -1.0371 -0.8753 2.3213 3.146 2.3786 -1.4186 -3.1337 -2.2424 -2.9261 -2.964 -1.8442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044373AC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.5578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 49 17095518453480430593 11595378 159 18408602578611278058 12156800 1 17978467028133135363 12422481 6 17985831659894669394 13561361 72 18342742948983056530 14114207 22 17472979979119906359 16993438 75 18410006620024695959 21795232 40 18201997750402043537 25019877 29 16270819990116960343 445580 44 18335703883504481298 469060 322 18336271240252519330 474144 1 17761513764324763598 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.35 11.11 6.28 2.43 23.68 1.3 -0.25 4.9 -2.46 -6.47 2.14 -1.75 -1.35 2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1132.024 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 47 17 176 119 3 219 150 147 130 124 141 67 116 255 206 175 263 197 221 240 228 196 22 4 186 203 125 128 18 216 230 137 85 174 160 9 53 75 178 134 226 224 195 232 51 180 52 118 61 256 77 123 127 43 99 7 212 153 234 101 213 73 254 10 81 154 252 2 208 164 71 171 225 111 139 242 205 158 64 89 106 70 194 179 166 23 190 15 199 170 148 48 151 201 36 49 168 163 68 250 142 251 12 243 95 122 223 231 37 202 26 183 5 114 155 149 248 29 24 56 136 78 11 146 19 50 121 257 222 79 112 126 72 247 188 87 84 241 110 177 41 97 246 253 13 165 28 193 74 93 27 83 184 218 39 210 260 31 181 244 140 249 25 245 42 14 189 80 217 92 214 211 145 38 182 238 220 162 82 236 191 237 159 105 156 57 40 91 88 132 169 90 215 96 102 117 187 108 233 157 54 59 103 198 133 138 261 44 94 46 58 264 115 100 135 262 259 207 104 16 30 86 209 69 173 172 200 63 8 65 229 144 55 6 192 131 60 227 98 35 129 62 239 109 113 120 34 258 152 107 161 45 21 167 32 76 20 66 204 143 235 185 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 12 0.14 13 0.28 14 -0.14 15 -0.29 16 -0.29 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.29 22 0.08 23 0.62 24 -0.15 25 -0.14 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.57 47 0.15 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 7 0.3 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 10 11 hydrophobe 5 8 9 12 15 21 hydrophobe 6 14 17 18 19 20 22 rings 29 0 0 0 3 3 0 0 1 5