11100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 6 12 5 21 8 14 7 6 7 15 9 8 10 11 16 13 17 12 18 19 14 20 22 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 5 2 6 7 15 3 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 1.9241 1.3568 -1.2823 -0.9578 0.6776 1.5633 -0.702 -1.631 2.0619 -2.8809 2.8179 2.7026 -3.3292 -2.3211 0.4779 1.9174 -3.4082 3.3768 3.0921 -4.2692 0.8161 -2.1948 -0.8494 2.4397 -0.923 2.3899 1.1883 0.1173 1.2981 0.2201 -0.049 0.0961 -1.2433 -1.6915 -1.2069 -1.7864 0.9642 0.5879 0.8473 -1.7182 -2.5468 -1.6663 3.0789 -2.7536 -0.9576 -0.6565 -0.6161 0.6068 -0.6971 -0.102 0.0242 0.0303 1.1379 0.5908 1.0666 -0.2286 0.268 -0.4666 -1.7521 1.9984 1.1617 1.86 -0.7613 0.5373 -1.1514 -0.9305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B5C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.6284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18410858776439013417 10618630 7 18410291402184298771 12382932 28 18273209828672223667 15001771 113 18408891732445505849 15076042 46 18272093734181070345 15375462 189 18261965131723489347 16945 1 18269838622915743477 17804303 29 18058738974620688646 17990270 104 18337675316268607102 20361792 2 17967249775877495222 20559304 39 18198346354206653363 20645477 70 18190456254787789879 20871998 184 18198901409735884766 21731516 1 18259988145402911586 22445834 79 18339085998603928491 232386 152 18334860480908200766 23463225 33 18412549833759655503 23552423 10 18263087784946312005 2748010 2 17620207433721563885 528862 383 18119246405103664133 598444 67 17044867018999761782 6338986 31 18338221730787855919 7364860 26 18268996556028483316 81228 2 18266452097090559729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 264.64 4.95 2.27 0.98 1.05 0.97 -0.1 -2.96 -0.83 -0.13 0.21 -0.4 -0.06 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 573.232 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 12 33 9 57 28 51 62 46 53 41 56 25 60 47 43 61 40 13 63 14 39 17 36 42 52 54 50 37 49 10 21 59 24 45 38 44 16 26 7 3 32 27 30 23 4 19 35 55 1 20 58 5 8 29 48 6 34 31 11 22 15 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.28 10 -0.15 11 -0.15 12 -0.01 13 -0.15 14 -0.01 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.4 22 0.15 3 -0.28 4 -0.57 5 0.52 6 -0.04 7 0.59 8 0.05 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 1 6 9 11 12 rings 5 3 8 10 13 14 rings 14 1 0 1 0 0 0 0 1 2