733131 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 25 25 25 26 24 26 16 24 39 6 7 8 9 11 10 13 14 27 12 28 12 29 15 30 31 22 32 15 33 34 18 19 20 21 23 20 35 21 36 37 38 26 40 41 42 43 25 44 45 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 13 7 32 22 26 40 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 41 42 43 44 45 0.5638 2.6761 -0.5621 4.1693 -4.9651 -6.1518 -4.1878 -4.5907 -6.5264 -4.5749 -6.9291 -5.742 -2.9494 -5.375 -6.542 5.4317 7.9031 6.5713 5.5013 7.8159 6.7458 -1.7186 9.2338 2.9266 1.8125 -0.5362 -3.6899 -7.4347 -3.9788 -7.8453 -6.0433 -3.0853 -5.075 -7.1523 6.5143 4.653 8.7101 6.8021 4.1905 -1.5686 9.244 10.0234 9.4749 1.8115 1.9759 0.6734 -0.3878 1.95 0.579 -0.2657 -0.5375 0.8499 -1.1175 0.3144 1.6854 -1.6529 1.4184 1.204 -2.2214 -2.4887 0.1146 -0.7942 0.4978 -0.7133 0.0402 -1.1711 0.7873 -1.2838 0.3043 0.9902 1.2251 -0.9476 0.1248 2.5519 -1.881 2.0693 1.8577 -2.8722 -3.3482 1.147 -1.0489 0.3393 -1.8226 1.1819 0.1356 -1.4333 -0.5606 -2.2337 0.6281 2.0732 0.2887 -0.8294 1.8508 0.7093 0.1109 -0.6108 -0.2408 1.163 -1.6627 -1.2891 -0.2591 -1.9985 0.4497 1.4985 0.7888 0.2701 -0.5893 0.9577 -0.838 0.525 -1.2707 0.0929 -1.0522 0.1528 0.9132 0.8688 1.7477 -2.2308 -1.5669 -0.8 -2.8141 1.3082 2.3147 1.0507 1.827 -1.4161 1.0655 -2.139 1.5291 -0.7618 -2.1372 -0.8213 -0.5647 1.9473 0.8853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B2FCB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 15410891868955007444 10462385 53 18188225224882282171 10670039 82 17240475927945820683 10674148 151 18408323290299909257 11135926 11 18411141295050923419 11200772 48 17312827095166213723 11315181 36 18413106169827704257 12082328 90 18409727335523589132 12841400 136 18201717358084398896 13668630 136 18411418410545884716 13673619 4 17561082497471730320 14178184 131 17632009879213493007 14251764 18 15770053947811986340 14729087 3 8142087554630257642 14849402 71 14620216620576404370 150020 25 18408599267016983844 15021287 119 16559030510755505689 15183329 4 15574710309473985114 15419008 91 18263623182780442868 15461852 350 17749112192565889974 15510794 2 18341890792858311034 15716309 27 16702301256399385625 1577012 14 16008744693434008320 15979999 66 18040437715842347364 16992610 120 18114175278285708333 1754908 1 14476952364744229766 1754911 235 16298392353792320894 17780758 139 14189573049215051245 1818759 1 17203618069305655318 18643901 69 18260268577794520747 195137 175 15357701877359446086 2026 5 18412544314685300751 21150785 3 17530687615249769190 21267235 1 17418379069899686440 21307412 95 18043803403198580763 21623969 137 17846503637987460991 22288116 15 16732988652132902259 23522609 53 15481835751808004896 23559900 14 17970336217794101253 23576562 1 16516547636595535814 2838139 119 14779267505367260845 328310 630 13840275770721972439 3383291 50 18130788979499416366 3663271 9 13686301266195766198 395649 100 18411702041132558544 4169191 19 13406795510668541524 445580 160 18409450314665548747 44880568 143 18187082849623530532 504843 32 12973895822609242449 58083652 198 15338824361700220081 58902169 19 16298387972298080670 5969126 39 17846494799119456409 636775 8 18341059574958291934 9953998 17 12895075115721713683 999808 66 18131071545597500951 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.48 29.39 1.96 1.54 41.75 0.74 0.13 12.93 9.62 -4.54 -0.24 -0.48 -0.29 3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1110.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 188 264 3 84 227 262 197 186 169 191 20 248 103 290 258 15 231 156 17 235 27 82 175 268 44 214 158 299 275 257 272 259 116 6 282 129 7 99 185 207 209 288 64 173 29 306 302 135 130 228 37 138 105 279 229 295 65 159 192 107 178 284 62 171 74 127 142 140 133 179 49 69 251 218 165 119 97 8 143 10 94 134 276 106 120 216 287 283 12 187 184 237 196 269 108 46 280 245 225 261 137 243 203 139 145 273 23 206 183 247 100 152 154 50 22 79 234 128 240 155 181 204 34 11 89 117 2 151 144 201 194 14 109 222 174 126 88 9 168 250 238 160 153 157 85 73 5 244 114 125 170 148 223 177 202 86 132 75 239 266 304 4 68 95 36 291 67 87 53 252 78 189 81 51 43 260 38 220 230 59 80 31 149 199 63 121 249 77 102 167 131 98 25 180 124 195 19 253 278 52 13 122 221 42 208 176 164 256 111 274 277 39 24 298 141 263 33 60 76 57 255 236 113 190 285 70 213 115 226 112 40 55 136 289 271 93 58 161 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