7439 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 8 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 6 3 4 5 12 6 13 14 7 15 16 9 11 8 8 17 10 18 19 20 21 22 23 24 25 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 3 4 5 12 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 2.0915 -0.9171 -0.1199 -0.3829 -2.3767 1.3632 1.1105 1.9385 -3.2816 3.4225 -2.8481 -0.7659 -0.2445 -0.4449 -0.8242 -0.6573 1.5274 -3.0072 -3.2038 -4.3316 3.7422 3.9288 3.762 -3.9093 -2.1987 1.8865 -0.0833 1.0446 -1.4467 0.0558 0.8976 -1.5316 -0.478 0.2507 -0.604 0.0085 -0.0129 1.0775 2.0096 -2.2289 -1.6842 -2.5355 1.1608 -0.6011 0.3443 -1.6505 -0.1368 -0.115 0.1108 -0.1311 -0.0199 -0.3197 0.33 0.1302 -0.0168 0.057 0.0242 -0.0427 -1.1972 -0.1831 1.238 -1.4072 1.4188 -0.0782 -0.5007 1.1649 -0.009 -1.7405 -1.8807 -0.9006 -0.226 0.6679 -1.102 1.4409 2.0952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D0F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.5207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18341611482360741550 10857977 72 17023192660135525803 11206711 2 18264773160009423588 12032990 46 18338527317990846358 12138202 97 17168135724791050463 124424 183 17749942272078490834 12897270 3 18335135371594311245 12932764 1 17821728342731920331 13380535 21 18120108418188571676 14325111 11 18410574036944357237 14911166 2 18410575067847388862 14993402 34 18202276983437227126 15219456 202 18114183064132558577 15775835 57 18271527593267375813 16945 1 18410857633487290522 17844478 74 17968108524876948249 18175812 5 17821729450843882815 18186145 218 18341900709510692036 20201158 50 18334574599115663739 20715346 28 17967814998111280589 21040471 1 18195244648994889168 21501502 16 18194687192231072218 23235685 24 18411980256492276938 23402539 116 18129656388439104654 23402655 69 18194102046519779053 2748010 2 18194406812539450910 29004967 10 18261961755958328963 3248919 1 17775287174855955111 5084963 1 18131061628312175595 528886 8 18412541002884895418 63268167 104 18342736351269633449 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 5.02 1.49 0.91 0.72 0.15 -0.02 0.08 0.52 -0.92 -0.06 0.85 0.01 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 442.366 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 4 5 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.14 11 -0.3 17 0.15 2 0.14 24 0.15 25 0.15 3 0.06 4 0.14 5 -0.28 6 0.49 7 -0.29 8 -0.12 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 2 3 4 6 7 8 rings 11 1 0 1 0 0 0 0 1 5