493570 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 43 44 45 46 47 8 8 8 8 8 8 7 7 7 7 6 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 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 25 25 25 26 26 26 11 37 13 38 14 39 20 47 24 27 12 15 16 17 19 16 27 24 27 46 12 13 28 29 30 14 31 20 32 17 18 19 22 21 33 24 34 35 23 25 23 36 26 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 1 12 13 28 1 1 13 2 11 14 31 1 1 14 3 13 20 32 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 43 44 45 46 47 1.5771 3.7723 5.718 5.5145 -4.6591 -1.5992 -0.3946 -2.9293 -1.0056 -3.1235 1.9687 0.9205 3.3813 4.443 -0.7744 -1.2594 -2.0408 0.0439 -2.5894 4.54 -0.3785 -2.4555 -1.6286 -3.5852 0.5333 -2.1039 -1.8857 1.972 0.8753 1.2031 3.3733 4.2237 1.0369 3.6022 4.8737 -3.4369 0.7995 4.6643 6.3691 1.4773 0.784 0.0677 -3.1083 -2.1525 -1.4395 -3.7395 5.2118 1.7039 -0.2458 1.243 0.0984 1.6319 4.6697 0.1687 -0.352 2.4739 3.1865 0.5944 0.4004 0.8488 1.0385 -1.1628 1.2169 -1.3962 -2.2771 0.8705 -0.1709 -3.5763 -2.7049 -3.7907 1.9285 -4.7204 -5.168 3.4912 -0.3016 1.3221 -0.3658 1.7451 1.9412 -2.1606 -0.3935 -1.0631 -2.8635 1.4293 -0.0534 1.3538 -4.3846 -5.2658 -5.4054 -5.1583 -5.7832 -5.6435 3.9683 0.8746 0.6395 -1.5605 -0.2447 2.2992 1.0671 -0.5235 -0.6768 0.4768 -0.6013 0.2663 -0.1701 -1.2722 -0.7328 0.3673 -0.3984 -0.3852 0.1756 -0.6628 0.2258 1.2962 -0.369 0.4666 0.1958 0.5726 -0.6716 0.521 -0.3009 0.4584 -1.8685 -2.0007 -1.3654 0.949 -1.0858 1.8094 0.7577 0.9096 1.1539 -1.8967 0.4693 -1.1148 0.2441 -1.3876 0.9586 -0.3833 1.2498 0.4709 2.8008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007880200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.2049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.325 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18338781420665934291 10319926 262 18342446081202077976 10411042 1 17762626483061909870 10930396 42 17624374926320004938 1100329 8 18049730904136387507 11049842 53 18192457215763222094 11582403 64 17630304386258991126 12173636 292 18410293566921617508 12553582 1 17691980674975942694 12788726 201 17902245725495219774 13004483 165 17979067511568457163 13140716 1 18122627411875111277 13540713 4 17683539329716307205 138480 1 17112979565343524959 14178342 30 18337382834066326134 14844126 61 18263640834789327826 14849402 71 16538492389168436537 14866123 147 18410291402390390954 15042514 8 18337115686462198519 15131766 46 15178032679193307251 15230672 131 18192439576813351438 15320294 125 17970609828426659002 15326921 28 17976511968164487864 15927050 60 18269562645861818559 16728300 4 17532919524663868625 19591789 44 18122076307594668327 20028762 73 18200606916482045215 20554085 129 18128796578735866625 20600515 1 18055093179110405189 21033648 29 18269833125796390184 212916 134 18271236141076310008 21650355 55 18266177425220304453 21796203 349 17179721514946730258 23559900 14 17472137272271942997 23598288 3 17971214730781837574 3091708 16 8982140822277646431 3298306 158 18124878949854144844 350125 39 17832725473576403373 4409770 3 18262226815754722413 508706 21 18342461452320701342 5265222 85 18193583124460745214 532947 4 17619058439570128086 58807428 26 18338805511448603515 79837 15 18410294679218043651 90316 7 18194404613321075006 9981440 41 18264485079726595569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.51 8.35 6.53 1.16 14.36 3.63 -0.27 -2.75 -3.7 -8.34 0.41 1.33 0.1 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.508 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 5 26 29 25 23 11 17 15 2 27 16 20 18 24 7 6 22 8 21 19 3 14 10 4 28 13 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 10 -0.49 11 0.28 12 0.37 13 0.28 14 0.28 15 0.1 16 0.5 17 0.18 18 -0.15 19 0.45 2 -0.68 20 0.28 21 -0.14 22 -0.15 23 -0.14 24 0.63 25 0.14 26 0.14 27 0.84 3 -0.68 33 0.15 36 0.15 37 0.4 38 0.4 39 0.4 4 -0.68 46 0.37 47 0.4 5 -0.57 6 -0.57 7 -0.52 8 -0.63 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 15 17 18 21 22 23 rings 6 7 8 15 16 17 19 rings 6 9 10 16 19 24 27 rings 27 3 3 0 0 0 0 0 1 3