60592318 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 48 8 8 8 7 6 6 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 23 17 20 8 15 21 5 6 8 7 24 25 9 26 27 13 19 11 28 29 30 12 14 16 12 31 32 33 34 35 15 36 17 18 37 18 38 39 40 22 41 42 43 44 45 23 46 47 48 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 11 8 31 12 32 10 2 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 48 4.7618 -3.3328 3.0435 -3.9379 -5.3558 -3.5903 -6.0031 -3.0222 -3.3364 0.6988 -1.5863 -0.7424 -6.0751 1.2007 2.5651 1.5612 3.4274 2.9255 -6.5263 5.645 3.4556 6.8918 7.3322 -5.8286 -5.4794 -4.3961 -2.7063 -4.2321 -2.5339 -3.053 -1.2558 -1.1081 -6.6658 -6.5447 -5.0748 0.5585 1.1874 3.5837 -6.5026 -7.0037 5.1669 5.8991 3.8699 4.2282 2.5983 7.4713 8.2484 6.792 -0.4994 -1.4835 1.67 0.579 0.3728 1.8655 -0.2903 -0.4166 2.9205 -0.9551 -0.1161 -1.1209 -1.791 0.2907 0.4483 -2.0435 -0.64 -1.8859 0.4271 -0.7919 2.5455 0.0114 0.9033 1.3352 -0.2501 2.1946 1.7559 3.0992 2.6271 3.8675 0.9096 -2.1444 -2.1788 -2.1446 -2.2265 1.1566 -3.0219 -2.7448 1.5112 -0.0552 -0.575 -1.8574 3.4505 2.0783 2.8252 -0.1486 1.455 1.0998 -0.7696 1.2975 -1.0328 0.4132 0.6785 -0.1874 -0.5037 0.7655 0.8695 -0.0456 0.4897 0.2118 -0.4915 -0.422 -0.666 0.0866 -0.5339 -0.1577 -1.5099 0.3116 0.015 0.1435 1.0377 0.9082 1.5722 -0.8497 -0.8229 1.4733 1.5531 0.3996 0.5772 0.1695 -1.3285 0.4321 -0.5667 -0.5568 0.3783 -0.0587 -1.5093 -2.3566 1.2758 0.2836 -0.4376 0.633 0.6355 -0.7619 0.8575 1.9572 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C90BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.9618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408881872107838976 11089746 13 18114180843455170479 11315181 36 18041005046281626953 11524674 6 13479137899624699345 11796584 16 15791738507750811578 12107183 9 17544478557431632707 12166972 35 18202002118789893992 12236239 1 17846781775785255294 12403260 363 18410296899768785377 13073987 5 18264493896972479771 14170010 4 18411419514642487236 14251764 18 18113056052229983140 14466204 15 18334296423254267232 14849402 71 18341894156003301240 15142383 8 16877937235910657126 15183329 4 17967257481650055070 15461852 350 18130790096480440542 19489759 90 18334577928063263555 21054139 6 18272364300242147135 21150785 3 16702299066213984494 21315763 129 18411139121349097948 21344244 181 11170185420790316056 21521721 280 8069731989553902182 21859007 373 17677033686137331380 22224240 67 18411132555156492346 23035841 295 9079115553282426268 23402539 116 18410013213674857407 23559900 14 18408321116423919297 335352 9 18408890646836982974 34797466 226 16917352545959963444 3545911 37 18041287616728296643 4325135 7 18273493473176988151 5104073 3 18189907413142144498 5283173 99 18040712572468547975 59755656 215 18040715844595700630 59755656 520 16370724859706840107 6371009 1 18407758135936449164 67856867 119 18410292553209017385 7226269 152 13045935799297398367 7495541 125 17417808465612884939 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 18.83 2.35 1.03 3.85 1.2 -0.04 1.44 -0.55 -0.53 0.24 -0.64 0.11 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 30 17 15 21 19 25 8 7 9 20 29 3 22 24 27 23 11 10 26 6 4 2 28 18 5 14 16 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.03 11 -0.14 12 -0.18 13 0.14 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.3 2 -0.57 20 0.42 21 0.28 22 -0.29 23 -0.3 3 -0.36 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 46 0.15 47 0.15 48 0.15 5 0.44 6 0.3 7 -0.28 8 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 6 10 14 15 16 17 18 rings 23 0 0 0 1 1 0 0 1 1