11080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 5 13 4 5 7 6 8 9 10 14 11 15 12 16 10 17 18 12 19 20 2 1 2 1 1 2 1 2 2 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 3.5826 2.0656 -0.2931 -1.3767 0.9589 -1.1765 -0.4935 -2.6288 1.1399 0.0743 -1.7442 -2.8099 2.7014 -1.9952 0.3075 -3.4759 2.1078 0.2156 -1.8866 -3.7835 1.3373 0.3224 0.1628 -0.6441 -0.4319 -2.0221 1.5407 -0.0495 -1.8026 -2.5962 2.1148 1.3212 0.7471 -2.6617 2.1973 -0.6505 -2.2648 -3.6634 3.1815 1.7688 1.1988 -0.8881 -0.2425 0.1787 -0.4684 0.3616 -0.4256 0.4045 -0.2817 0.1326 -0.1965 0.2178 0.0086 0.6848 -0.7563 0.7286 -0.4593 0.2771 -0.3435 0.3955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B4800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.5397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.328 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18339924912901206561 12382932 28 18337114565359436592 13140716 1 17905053895287630307 13380535 76 18410007719499290023 14420673 8 18265038160557515866 14614273 12 18261382335063913965 15490181 7 18339360747445757791 15852999 172 17823680998157757373 16945 1 18336559316414219687 17804303 29 18337675213938575598 17846911 113 18411412942657112033 193761 8 18264494992252729311 20510252 161 18270123555457289240 20511035 2 18117576036535517959 20871998 184 18197223761055629982 21524375 3 18342735200302781094 21650355 55 17761193815532077914 220403 375 18263629693548904036 2334 1 18336273340433069639 23388829 49 16470642175141350140 23402539 116 18126834130684302751 23552423 10 17900835855182530183 23559900 14 18270699597483645260 257057 1 17187554487005959326 27216 239 17341790572647519528 2748010 2 18263095322640290295 305870 269 18336257925811281594 3071541 236 18187921854098511171 5255222 1 17685222668336244077 53812653 166 18193844730248538246 5706482 22 18338781390812068426 7097593 13 18116971426158779848 7364860 26 18053382089466474774 81228 2 18122631814264445778 90316 7 17968922193546897188 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 266.4 4.44 2.63 0.87 2.83 1.03 -0.08 -2.75 -1.32 -0.64 -0.13 0.44 -0.13 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 575.532 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.27 10 -0.15 11 -0.15 12 -0.15 13 0.57 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.48 20 0.15 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 12 rings 13 0 0 0 0 0 0 0 1 1