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-2.1708 -1.1021 -0.5745 -0.4105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D4FC5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.3851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11477941 20 18047792323550541356 12553582 1 18336842964497072411 12788726 201 18187644652561272018 13004483 165 18338503192774221738 13757389 114 18052561879842351301 14068700 675 18201151139797417377 14394314 77 18408600336395035065 14910302 57 18127981806460139702 15439362 3 17974562808598936165 15475509 8 18412549782615628337 17357779 13 18272358815283618447 1813 80 18412268371235167709 20600515 1 18340771541012515306 23557571 272 18342735209156408032 23559900 14 18125148579633033897 255183 313 18126014758620493505 2838139 119 12540687137326533023 3027735 51 18340486656185712763 4280585 95 18337098077248980090 46194498 28 17974836574351469863 469060 322 18411709780668692995 5080951 261 18054478371658412026 5081480 168 17896588665361194613 613672 6 18411704321950070714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.13 11.71 5.46 1.96 2.94 9.65 -0.47 -11.06 -2.94 -2.18 -1.76 1.82 -0.54 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 36 44 12 23 33 50 60 18 43 58 48 31 59 46 16 25 30 54 11 9 34 45 32 20 19 51 40 21 57 6 47 56 4 55 10 28 8 2 53 37 41 5 39 38 52 3 13 24 42 15 17 29 26 49 35 22 7 27 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings 33 11 11 0 0 0 0 0 1 1