25053855 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 18 18 19 19 20 20 21 13 17 7 9 30 8 11 33 15 41 42 7 8 22 23 24 25 26 27 10 28 29 15 31 32 13 16 13 14 18 17 19 34 35 17 36 20 37 21 38 21 39 40 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 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 -2.0529 -3.2908 4.9179 0.0072 9.8445 2.4417 3.7006 1.1503 6.1003 7.3936 -1.2821 -3.7538 -2.3406 -4.0869 8.6508 -1.6281 -3.0298 -4.7682 -5.4301 -6.1067 -6.437 2.4679 2.4365 3.6905 3.6713 1.1468 1.128 6.0971 6.0914 4.9246 7.3979 7.413 0.1486 8.6581 8.6654 -0.8873 -4.5377 -5.7114 -6.8923 -7.4796 10.6725 9.854 2.3193 -2.8784 0.4035 0.5257 0.3388 0.471 -0.3985 -0.3488 -0.4462 0.3717 0.0761 0.6976 1.1268 -0.6573 -0.4991 -1.2172 -1.6816 1.6627 -1.0502 1.2688 -0.085 1.1197 1.1387 -1.0606 -1.0319 -0.9932 -0.99 -1.1093 -1.0796 1.0261 1.0542 0.9992 1.5308 -1.1108 -1.1767 -2.0106 2.7247 -2.0998 2.0187 -0.389 -0.2503 0.954 0.022 0.0049 -0.0003 0.056 -0.0152 0.0273 -0.0049 0.042 -0.0208 -0.0071 0.0361 -0.0047 0.0177 -0.0078 -0.047 0.0325 0.0098 -0.0229 -0.028 -0.0435 -0.0458 0.913 -0.8447 0.8695 -0.9003 0.9294 -0.8476 0.853 -0.9166 -0.8077 -0.8676 0.894 0.0627 -0.9556 0.8131 0.0465 -0.0212 -0.0306 -0.0575 -0.0616 -0.0934 -0.8278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E4A9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.2284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18113617881413315442 10411042 1 18050287265974558195 10730089 173 18409166606173462185 10968037 39 18335138691804484463 11315181 36 17775568645516450313 11524674 6 17132112454872933374 11719270 70 18131632254322435678 12091667 2 18408324393061849395 12236239 1 17894349977407397353 13288520 33 18412825798520042245 13533116 47 13901915458291259982 13885169 127 18413108334337941680 14251764 18 18186517696947088538 14251764 46 18410573980861758613 14933364 13 18413107265107408368 15183329 4 18408885118976650666 15419008 47 17704065184540007600 15510794 2 18059860546434854246 17093844 174 18409447002934059722 21267235 1 18336267933612725379 21360443 120 17676487229359863442 21792961 116 17632301143142388874 22224240 67 16805041827113465802 23035841 295 18407759235811658074 23402539 116 18342733023355586637 23521765 1 18341894087367297796 23559900 14 18342733048308096184 3004659 81 18334855035243279280 335352 9 18410568488632711605 33684 2 18410573980861758596 3545911 37 18411699872447750456 4073 2 18041846224728446426 4325135 7 18333169466853645246 559249 180 18408040723488907567 5758199 1 17748544849541413642 58260988 114 16081951359428805931 59755656 215 18341616984235174430 59755656 520 16805322214530222579 67856867 119 18261678194092217100 8209 1 18410573981679455612 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 24.49 1.78 0.6 68.02 0.43 0 -1.47 0.51 -3.29 0 -0.04 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 840.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 27 34 18 4 26 45 43 29 44 39 59 51 58 66 7 61 70 48 65 9 42 13 25 52 35 17 37 30 15 36 38 56 28 20 19 41 71 23 2 21 24 8 55 63 40 57 46 54 53 11 32 64 72 62 68 31 50 14 6 12 16 67 69 3 60 10 5 33 22 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 11 0.11 12 0.09 13 0.47 14 0.09 15 0.27 16 -0.14 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.9 30 0.36 33 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.36 42 0.36 5 -0.99 7 0.27 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 11 12 13 14 16 17 rings 6 12 14 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 3