5936 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 15 9 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0015 -0.0103 -0.906 1.5077 -0.4523 -2.2708 2.019 -2.3695 -2.9406 2.0029 3.4215 -2.7588 1.3872 -3.3775 -2.1829 -1.655 -4.006 -2.8344 -2.465 2.6557 1.0028 2.3301 3.8413 3.4081 4.0908 0.9621 0.9498 -0.313 0.5354 2.286 -0.3142 -0.7001 -0.2317 -1.5668 -0.7039 -0.9036 0.5597 -1.5128 -0.4931 0.7862 -0.902 -1.5911 -1.613 -2.4688 -1.4901 -0.923 0.2561 -1.8633 -0.8724 -0.1011 0.2076 -1.3634 0.6213 0.6009 0.7502 0.2423 0.1322 -1.2735 0.7865 -1.3889 0.6848 0.689 0.5077 -1.6134 -1.6281 -1.7625 0.5382 1.8758 0.3858 -1.7837 -1.7736 -1.8015 0.3682 1.7796 0.3553 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000173000000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.8174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14719538447464963908 12897270 3 14562532907261313123 12932764 1 16415489237267508050 14128692 85 17749394801113299215 14390081 3 9367080930063134555 15775835 57 12540966357419039679 18186145 218 13045943507919525798 20201158 50 18336818719417229290 20653085 51 14779554434920834198 20711978 78 18052822739096249253 20711983 138 18410010996712304803 20711985 344 18125726690319804344 20871998 22 18130239193493500658 21028194 46 8574711290914936527 21061003 4 18201716266861368962 29004967 10 18272086136294064641 81228 2 18127135177668764729 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.34 4.75 1.59 1.28 0.82 0.67 -0.49 -2.84 0.52 -0.43 0.43 -0.03 -0.05 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 367.816 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 21 37 40 22 30 2 41 18 7 36 33 29 9 8 42 1 35 38 34 19 10 43 23 39 3 20 14 16 13 45 25 44 26 4 28 6 24 32 11 31 15 27 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 1.57 2 -0.33 3 -0.55 4 -0.55 5 -0.7 6 0.28 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 acceptor 3 6 8 9 hydrophobe 3 7 10 11 hydrophobe 11 0 0 0 0 0 0 0 1 1