5733 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 17 8 8 8 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 11 15 34 15 6 7 12 8 11 9 10 9 13 21 15 22 23 14 24 25 26 27 28 29 16 17 18 30 19 31 20 32 20 33 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -5.2575 -1.1302 4.9555 2.8851 1.4463 0.5136 2.5904 1.0003 2.3413 3.8224 -0.8522 1.2915 0.3099 -1.9263 3.8232 -1.6767 -3.2062 -2.7069 -4.2364 -3.9869 3.0502 3.9325 4.6968 1.9425 0.2575 1.5684 -0.1048 0.9936 -0.5097 -0.6971 -3.4312 -2.4982 -5.2289 4.9299 -2.4284 2.4248 -2.2953 -2.1581 0.5116 1.2012 0.491 1.639 1.1853 -0.188 1.4234 -0.1077 2.4287 0.4843 -1.6297 -0.6492 0.717 -1.5497 -0.1835 -1.3168 1.3455 -0.1666 0.3067 0.4129 -0.0371 -1.1619 3.3494 2.711 1.8518 -0.8727 1.5906 -2.4291 0.0103 -3.2322 -0.5709 1.2658 0.3163 -0.6068 0.7447 0.0641 -0.0097 -1.116 -1.1729 0.4424 0.5849 2.0442 -2.1558 0.3028 -0.023 -0.471 0.806 -0.7418 0.5354 -0.2386 -1.9742 1.5307 0.0038 2.7514 2.3861 1.9649 -1.7325 -2.9632 -2.5964 -0.8822 1.4121 -1.3457 0.9343 0.0269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000166500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.6162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18342750589360949126 10062212 137 18343586257121516455 10618630 7 18413671305127779090 11578080 2 18263622070130848461 11796584 16 18059303075582933079 12403259 327 17131830975695894923 12633257 1 15841547526407246647 12892183 10 17560795528846329706 13009979 54 18341063946701969872 13149001 5 16806470143640551256 13533116 47 18268989968081576631 13583140 156 17273959273667999992 14576447 43 18336834194558534204 15342816 4 18129674126263660141 16752209 62 18270958055424810075 1813 80 18186799175633126068 18186145 218 16588024653859959177 19141452 34 18122066399121063840 193927 3 18335146405344624499 19422 9 18409737295884823721 19784866 135 18201435835688415995 20281475 54 18341897419824251625 20291156 8 18409729551642070603 20388580 30 18261673765495176759 20602899 9 17617077127996288085 20645477 70 17896595266420070127 20671657 53 17749099002404903565 20693207 138 16082233946332573297 21069387 34 18187933914587951417 2255824 54 18046352108402978317 22620623 9 17677887916541025596 22646028 28 18411138060660779579 23402539 116 17241897480558707050 23503958 8 18202003218232735555 23559900 14 18273206487446526744 23598291 2 18187654604364883669 2838139 119 10342922251637495334 3060560 45 16733534048027411915 449060 23 18334012757406028400 463206 1 18199181970275809015 465052 167 18126010605793169511 5104073 3 17846224418659930451 6992083 37 18193575366847954984 9981440 41 17326337030686707753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.87 8.99 2.67 1.45 3.92 0.34 0 8.48 -0.41 -0.86 -0.79 -0.26 -0.74 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 832.926 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 21 33 17 12 18 7 29 34 27 23 28 15 19 40 10 36 1 20 4 30 31 14 26 25 16 8 13 32 38 2 22 11 24 37 39 5 35 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.24 11 0.57 12 0.26 13 0.18 14 0.09 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 0.05 6 -0.24 7 -0.33 8 -0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 15 anion 5 5 6 7 8 9 rings 6 14 16 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1