736366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 6 14 22 14 23 24 5 6 7 8 10 9 12 15 11 16 11 17 13 18 19 13 20 21 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 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 4.267 1.721 3.3215 -0.6952 -1.774 0.6153 -0.9587 -1.5104 0.8589 -3.0844 -0.2019 -2.2669 -3.3275 3.0352 -0.1675 -2.3242 1.8625 -3.9289 -0.0127 -2.4574 -4.3457 1.5458 4.2761 2.5989 1.2832 0.6199 -0.342 0.2552 -0.6585 -0.2362 1.6336 -2.037 -1.609 -0.167 -2.5075 2.1044 1.2059 0.4551 2.3776 -2.7577 -2.0094 -0.8511 -3.576 3.1729 1.573 1.498 -0.4682 -0.8194 -0.6489 -0.2584 1.199 -0.0747 -0.0103 -0.1912 -0.0213 -0.064 -0.2431 0.1063 -0.1795 0.0947 0.1585 0.1331 -0.0562 -0.0176 -0.3578 0.1578 -0.2256 0.1377 0.2495 -0.7397 1.5185 1.7266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B3C6E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.9302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.435 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18339362959427579701 11132069 177 18341607118309887608 12173636 292 18411697725032966964 12251169 10 18261103037783100904 12346645 44 18410858737235824336 13140716 1 18123196967962981371 13380535 76 18339357474807304591 13538477 17 18261667194622390618 14325111 11 18410856542718552172 14614273 12 18262232214739785325 14648413 74 17689720762052937209 14897335 6 18340481158547685991 15042514 8 18266181819041205899 15669948 3 18339076111626207830 15775835 57 18334579053249957320 16945 1 18411984688861648647 17846911 113 18341888576317797145 18186145 218 18058177124073133724 20510252 161 18271251624164243800 20645476 183 17896332457255254894 20645477 56 18340772636878145540 20871998 184 18199192960816998903 21501502 16 18340200770108270679 21524375 3 18341888550342297367 2334 1 17763462116325076021 23402539 116 18271236240040074887 23463225 33 18261950748241927370 23559900 14 18201725072573220652 23598294 1 18336824316002073138 2748010 2 18194130616256797895 305870 269 18264205811893374771 3071541 12 17980770332930701431 43471831 8 18335980891630918579 53812653 166 18272929397504480329 53812653 8 18409169934720284556 5706482 22 18340475699554789891 6333449 129 18341331171177580933 7097593 13 18042947814893553538 7364860 26 17911518696925278079 77492 1 17822568412802415420 81228 2 18052805133540363674 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282 6.1 2.41 0.74 5.41 0.75 -0.07 -3.2 -0.15 -1.11 0.16 0.43 0.01 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 600.965 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.38 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.5 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.55 20 0.15 21 0.15 22 0.37 23 0.37 24 0.37 3 -0.8 6 0.12 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 1 3 donor 6 4 5 6 8 9 11 rings 6 4 5 7 10 12 13 rings 14 0 0 0 0 0 0 0 1 3