53383867 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 8 8 8 8 8 8 7 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 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 1 1 1 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 16 18 18 19 19 20 20 20 21 21 21 22 22 22 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 40 41 41 42 43 43 43 17 25 15 17 23 30 40 32 43 13 15 21 23 26 62 10 11 13 17 12 44 45 14 46 47 15 20 48 18 16 49 50 19 51 52 19 53 54 55 23 56 57 22 58 59 24 60 61 27 28 63 64 65 29 66 67 30 68 31 69 33 34 32 32 70 35 37 36 71 38 39 38 72 41 73 74 42 75 76 77 78 42 79 80 81 82 83 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 9 10 11 13 17 1 1 12 10 20 15 48 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 2.4366 -1.2651 0.2116 3.7526 -7.6009 -9.0226 -1.2911 3.3562 0.8982 1.3947 1.7714 0.8475 -0.5992 1.7523 -0.6604 0.4054 1.1109 -1.2469 -0.6587 1.4732 -2.7592 -3.3622 2.9802 -4.8709 2.7812 4.735 -5.5523 -5.5843 5.3016 -6.9471 -6.9791 -7.6605 4.978 6.1739 5.5472 6.7336 4.102 6.4232 5.2235 -6.797 3.7916 4.3513 -9.6757 2.4912 1.0768 2.8194 1.4962 1.0382 2.1298 2.464 0.554 0.0591 -2.3081 -1.4799 -0.3074 1.2303 1.0758 -3.094 -3.1383 -3.0199 -2.9949 2.6422 2.51 2.2846 3.8632 5.314 4.7981 -4.9438 -5.0634 -7.4665 6.4273 7.4119 3.637 6.8718 5.6481 -6.1895 -6.196 -7.4802 3.1118 4.108 -9.4585 -9.4505 -10.7536 -1.3528 2.9311 -1.8824 3.4697 -1.8986 0.4883 0.602 2.764 -0.6069 0.8174 -1.2058 1.818 -0.6299 -2.7274 1.8564 -3.3278 -1.3589 -1.7951 -3.1732 3.1946 0.6099 0.5499 3.1689 0.5302 -2.0328 2.6468 -0.686 1.7281 1.2912 -0.7043 1.7098 0.4936 0.1573 1.1942 -1.0925 -0.0348 0.2364 -1.1716 -2.2264 -3.0761 -0.9004 -2.1294 1.7557 0.8382 1.111 -0.9328 -0.7429 1.4845 -3.2191 -2.9833 -4.3993 -2.8967 -1.8094 -3.8557 -3.5276 3.5798 3.9191 1.5369 -0.1847 1.4139 -0.3197 2.5769 -3.0905 -1.5611 -1.956 3.4325 2.8729 -1.5836 2.6813 2.678 2.0672 -0.11 1.1673 -2.1221 -3.1975 -3.1194 -3.1864 -3.9312 -0.8265 -3.0143 2.2892 2.357 1.5632 -2.7759 -0.622 -3.1012 -1.4696 0.5073 0.5882 -0.7662 0.7089 -1.1603 -1.489 -0.0255 -0.4901 -0.8283 0.1562 -0.6571 0.536 -2.4574 -0.5941 -0.5431 -0.707 -0.7837 0.6176 -0.5635 0.6087 -3.9871 1.1244 0.5599 0.6503 0.8156 0.5527 0.6429 0.5942 1.5785 -0.2689 1.2364 -0.6053 2.6733 0.1416 1.9993 0.4668 3.4202 3.0838 0.6325 -1.5072 -2.5015 -0.1987 0.931 0.5363 -0.7481 0.9487 0.7208 1.4839 -0.3682 -0.2824 -1.5142 -1.7053 0.0149 -1.2685 -1.4382 1.2033 1.1757 1.4058 -3.9171 -4.8402 -4.1235 0.6232 2.1943 0.527 0.6866 0.6765 -0.8648 -1.4503 2.9829 -0.1399 1.7537 -0.4437 1.3759 0.4329 4.2641 3.6646 1.5641 -0.2548 0.6206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E92BB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.5872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17418092110228373790 11456790 92 16773235081636570698 11719270 70 18131919264815216773 12128747 34 17458336425299909905 12156800 1 17397043016750397186 12422481 6 18273208707733167356 13692114 37 17917148407123879527 13751561 76 18340780247143813638 13782708 43 17095792270519558383 13811026 1 18410859872204254467 14294032 229 17273974834213311287 14910700 183 18187923941796113211 15064986 96 17989210352633460862 20554085 129 17132113554669143529 21033648 29 17059760235533265754 21458453 9 18335984242011138019 27425 322 14548149100937288234 4093350 32 17274826800958217759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 839.74 21.81 4 2.72 49.74 0.52 0.9 2.93 -12.04 -1.55 0.46 -5.1 -1.96 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1811.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.6 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 2 112 143 208 182 23 140 122 221 103 31 178 75 206 238 93 203 241 212 126 158 198 209 110 57 102 234 150 76 243 128 167 26 104 37 42 62 44 66 247 220 129 175 115 164 10 224 91 5 134 50 144 223 166 152 180 14 72 90 213 125 121 117 6 169 153 211 172 192 58 197 108 114 81 116 145 4 252 54 199 228 59 248 40 19 21 82 136 123 235 27 249 88 227 161 34 210 233 231 47 107 78 217 253 254 89 1 25 139 74 119 162 204 80 218 214 246 95 63 226 186 55 207 159 232 71 191 163 113 216 200 43 242 250 154 118 33 11 245 225 168 138 85 149 99 183 41 146 77 97 130 156 239 205 173 188 193 244 94 196 127 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1 6 acceptor 1 8 donor 6 24 27 28 30 31 32 rings 6 29 33 34 35 36 38 rings 6 33 35 37 39 41 42 rings 6 7 9 10 12 13 15 rings 7 9 11 13 14 16 18 19 rings 43 2 2 0 0 0 0 0 1 4