59242082 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 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 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 27 26 27 7 10 13 8 17 18 9 14 19 9 10 10 12 8 28 29 30 31 11 12 15 16 32 33 34 22 23 20 35 21 36 40 41 42 37 38 39 43 44 45 21 46 47 24 48 25 49 26 50 26 51 52 53 54 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 5.1153 -1.6571 1.8616 -0.1496 -0.9023 -3.044 -0.4359 0.633 -1.1503 -1.8772 -2.3137 -3.2598 -2.6533 1.1921 -2.5499 -4.437 2.6095 2.6914 -0.4867 -3.7349 -4.6793 1.498 2.2048 2.8163 3.5231 3.8289 5.3568 -0.6265 -0.113 0.242 0.8104 -2.8588 -3.5876 -2.3211 -1.8263 -5.192 2.1614 2.9793 3.604 2.0455 3.5309 2.8863 -0.0547 -0.1315 -1.5666 -3.919 -5.6065 0.726 2.0218 2.9834 4.3087 6.4313 5.1097 4.8457 -1.8934 2.8379 4.0258 -1.5169 0.6668 1.0387 3.3687 3.4673 -0.655 1.4438 -1.2022 -0.2875 3.7534 -1.6115 -2.5869 -0.7978 3.0034 4.5954 -2.1742 -3.0691 -2.1733 -1.3458 -1.9716 -1.4404 -2.0663 -1.8007 -1.6086 4.3679 2.7675 4.1285 2.498 3.55 3.6704 4.7952 -3.3175 -0.1177 5.4066 3.8448 5.0355 2.6222 3.4305 2.1544 -1.6247 -3.2113 -2.2103 -4.1379 -2.5415 -1.0711 -2.1756 -1.222 -2.3445 -1.7303 -0.5701 -2.3229 -0.7045 0.1701 0.2104 1.0748 0.6244 -0.4155 0.7405 -0.3403 0.5607 0.1257 0.027 -0.4636 -0.3473 0.6217 -0.0285 -1.0054 0.9447 -0.8529 2.3441 -0.5752 -1.0642 -0.7131 1.5109 -1.1588 1.0653 -0.2694 -2.0816 1.1551 1.5978 -1.1261 -0.8251 -1.4041 0.2184 -0.2799 0.3206 -1.3952 -1.3645 -1.5981 -0.4354 1.8013 1.3575 0.3084 3.189 2.3625 2.5315 -0.6252 -1.4938 -1.4271 2.5611 -2.208 1.7627 -2.2532 -2.327 -2.736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0387F66200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.5977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.479 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18339077078310821745 11488393 25 17834965539133611547 11578080 2 17172321625745591551 11640471 11 17608377843494337506 12156800 1 11497695908928882384 12173636 292 17547276818729482229 12553582 1 18411131412415870051 12788726 201 18335984156101573147 13009979 54 17536570938255684691 133893 2 18197235838603620760 13761468 95 17249507080027567774 14784336 7 18041825247665613714 14790565 3 17549262527818525872 15403338 16 17100543341904721824 15664445 248 18341896303165059423 15876981 60 18265349334683828766 15961568 22 18339350960027725632 17818456 19 17615393767542033114 19319366 153 17462854164270297201 19591789 44 16823609580171439443 19930381 70 18050845816736067700 20028762 73 16827837202338540295 20101258 96 18338532875467310315 20642791 239 18189888730678334981 20642791 35 18337101294612306641 20775438 99 17910094043325704615 20905425 154 18341610464126698212 21033650 10 18049185292897810326 21344244 181 16180442603956501223 21344244 246 17908983558103342766 23557571 272 18058724685180085738 23559900 14 18342166799914671743 3178227 256 18123198905648314601 3298306 158 17833263499386050597 4280585 95 18339911641695030410 5085150 59 17835513105300291840 531348 171 17981058414264205990 532947 4 18122061180545583290 57307002 85 16449529267504105179 57527585 103 17751093611276874259 6138700 20 18049998097809074184 6700243 42 17772776925776014022 70251023 43 18341060699691447994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.87 8.76 6.16 1.49 2.34 8.84 0.22 -6.69 -4.84 2.78 -0.1 1.09 -1.06 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 177 235 223 121 46 150 133 88 237 106 153 185 225 229 162 137 183 182 252 179 228 207 144 196 232 114 193 71 220 49 204 100 151 136 70 222 253 188 109 164 233 184 249 112 230 126 113 215 170 125 187 104 69 201 127 211 110 199 132 77 56 189 156 175 217 236 157 91 96 3 134 210 105 218 55 158 250 45 154 65 213 254 135 131 180 186 148 209 152 247 95 139 48 194 226 20 238 159 101 43 181 219 206 178 120 97 129 147 176 72 82 171 107 123 108 124 32 163 119 208 42 242 2 239 73 29 161 93 240 75 231 172 174 21 28 47 200 227 14 23 191 34 224 111 165 234 39 149 94 11 24 203 166 167 202 66 102 85 212 243 241 27 173 37 205 248 60 103 31 138 44 83 245 52 40 4 146 78 61 30 76 22 197 41 198 81 251 6 54 74 5 141 116 87 26 33 17 67 50 16 36 221 118 7 214 80 35 68 117 10 89 19 15 168 79 38 13 169 62 145 142 57 246 160 59 244 25 51 92 115 90 128 130 63 18 53 99 9 8 195 12 155 140 98 64 122 86 58 192 84 143 190 216 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.36 10 0.72 12 0.31 13 0.37 14 0.1 15 -0.15 16 -0.15 17 0.27 18 0.27 19 0.37 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.81 35 0.15 36 0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.62 7 0.37 8 0.27 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 3 cation 4 2 5 6 10 cation 6 11 12 15 16 20 21 rings 6 14 22 23 24 25 26 rings 6 5 6 9 10 11 12 rings 27 0 0 0 0 0 0 0 1 1