91458 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 8 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 12 15 15 20 12 23 13 41 16 42 17 43 19 44 22 45 24 46 11 12 14 25 13 21 26 27 18 28 18 22 16 29 17 30 19 31 32 20 33 24 34 23 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 11 14 12 25 2 1 11 10 21 13 26 2 1 12 1 10 3 27 2 1 13 4 11 18 28 1 1 15 1 16 2 29 2 1 16 5 15 17 30 1 1 17 6 19 16 31 2 1 19 7 17 20 33 1 1 20 2 19 24 34 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 0.0746 1.4975 -1.2028 -5.2519 2.2178 4.8293 5.06 -1.8115 1.5558 -2.316 -3.609 -1.0675 -3.8595 -2.3258 1.2703 2.4256 3.77 -3.1726 3.9089 2.6701 -3.5194 -1.4806 -2.397 2.7338 -2.4065 -4.4376 -0.9 -3.4381 1.1796 2.4301 3.9059 -3.3281 4.0648 2.5636 -4.4135 -0.42 -1.6195 -2.3344 2.7731 3.5996 -5.6594 2.2158 4.7156 4.926 -2.7499 1.6148 -0.8986 0.7809 -2.2001 1.026 -2.7421 -1.4162 0.8193 1.1012 3.1132 -0.4442 -0.6088 -0.9002 0.7608 1.0394 -0.6258 -1.3337 -0.9713 1.69 0.5409 1.124 -1.7224 1.6495 -2.4276 2.6459 -1.0154 -0.8476 -0.1879 0.8582 -1.0182 -1.0916 -1.4853 2.7598 1.0089 0.7343 -1.9974 1.467 2.7345 -3.2905 3.0886 2.9815 0.345 -2.9782 -2.3736 0.4176 1.2926 4.0831 -0.7067 0.0668 0.7422 0.8999 -0.5806 -0.902 0.9161 -3.2322 1.5206 -0.6268 0.2014 0.1514 0.8509 -0.9047 0.0233 -0.6843 -0.0531 -0.096 0.1231 0.8074 1.1945 -1.9651 1.365 0.8889 -1.5593 -0.4824 0.9745 1.8578 1.0466 -1.7538 0.9065 -0.1036 -0.8566 1.829 1.7456 -1.7787 -2.0182 2.0128 -0.112 1.4676 1.4617 0.3627 -1.0296 1.7916 -3.402 1.5568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001654200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.59 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17898297091360997093 10366900 7 18335137613361894662 10369192 42 17979643656611322500 10608611 8 18411701018945653266 1100329 8 16825309910051738394 11045977 3 18410580578485497809 11132069 177 18113623369959500599 11370993 144 18412831274060071353 11595378 159 16805035207819892940 11640471 11 16271927133626215646 12633257 1 18335412478431143696 13402501 40 18409449176245455592 14223421 5 18336263556244394259 14251757 17 18338517435170417258 14866123 147 16106143492051223138 15163728 17 15624842452465382609 15295992 7 18342462551504820265 1813 80 17023188292238182077 19049666 15 18335980848717928382 19930381 70 17696742629944921897 20600515 1 16882711504108314427 21033648 29 18114168693225312277 21486144 27 18412541015948995823 23175994 123 18129954377153429686 23419403 2 17178813331527301447 23557571 272 18041275594835253843 23559900 14 18334019422968444502 3524813 1 18334295327504479753 5104073 3 18410293618566798426 6049 1 18335419110134792382 6287921 2 18047479107990117164 81228 2 17896040013169693827 90316 7 17385994122554380981 9709674 26 18340488957944986651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.08 9.28 2.89 1.65 3.4 0.11 -1.05 0.43 2.18 0.4 0.68 -0.79 0.84 2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 927.942 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 70 32 64 43 25 66 37 31 61 40 10 15 59 58 69 26 46 23 30 5 47 3 53 16 12 14 42 54 63 45 55 11 7 50 57 8 22 68 62 34 48 21 29 2 28 65 60 51 36 41 4 6 19 56 52 38 9 27 33 24 39 13 49 44 17 35 20 67 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 0.14 11 0.14 12 0.56 13 0.42 14 -0.28 15 0.56 16 0.28 17 0.28 18 -0.29 19 0.28 2 -0.56 20 0.28 21 -0.29 22 0.42 23 -0.07 24 0.28 3 -0.36 32 0.15 35 0.15 38 0.15 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 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 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 10 11 13 14 18 rings 6 2 15 16 17 19 20 rings 6 3 10 11 12 21 23 rings 24 9 9 0 0 0 0 0 1 1