58342094 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 8 8 7 7 7 6 6 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 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 20 26 43 7 8 10 6 7 16 20 38 8 9 12 27 14 15 11 28 13 19 13 29 30 17 31 18 32 17 18 33 34 35 36 37 21 22 23 24 39 25 40 26 41 26 42 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 3.2803 9.0377 -4.9993 -3.7159 2.6786 -2.9336 -4.957 -3.6996 -1.5044 -6.1801 -7.3616 -6.2058 -7.3537 -0.7759 -0.8383 1.2841 0.6181 0.5558 -8.6857 3.5699 5.0115 5.9483 5.4277 7.3011 6.7806 7.7174 -3.4569 -6.0946 -6.2185 -8.3079 -1.2636 -1.3853 1.1102 1.0614 -9.2425 -9.2851 -8.5736 3.0639 5.6447 4.7409 8.0262 7.0936 9.145 1.9166 -0.6335 0.4597 -1.2332 -0.3424 -0.2069 -0.8168 0.8482 -0.2412 1.1472 0.5659 -1.4327 -0.7756 0.9418 -1.4578 -0.3084 0.9083 -1.4914 1.2144 0.7331 0.3721 1.1867 -0.7805 0.8487 -1.1185 -0.3039 1.8109 2.1379 -2.4274 -1.241 1.9048 -2.392 1.8647 -2.4466 1.3211 0.6153 2.2132 -1.2801 2.0862 -1.4238 1.4865 -2.0144 -1.4593 0.1839 -0.0775 -0.2086 0.4903 -0.0684 0.0252 0.3428 -0.4111 0.0007 -0.4755 -0.1934 0.6426 0.3877 0.1262 -0.148 -0.0461 0.1028 -0.1715 -0.4395 0.0438 0.0127 0.6488 -0.6537 0.6184 -0.6842 -0.0481 -0.8419 -0.9067 1.0739 0.6143 0.2565 -0.2513 0.2087 -0.289 0.4975 -1.1333 -0.8747 -0.1343 1.1777 -1.1952 1.1167 -1.2137 -0.5801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037A3ACE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.5493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336261336543010848 10050765 1 18051695442855569479 10299344 5 16153425052003257346 10666366 153 18201446844275067292 11135926 11 18408877435090773855 11315181 36 18131072641425961425 11408170 108 16629972006956925118 11524674 6 17703791444372089799 11719270 70 18344145882491013774 12089408 11 17022903462902601362 12166972 35 18113622313044754892 13533116 47 14117531896211550502 13685833 64 18412266142822322304 13885169 127 18409730643022933465 14170010 4 18131068251858842296 14251764 18 17458340844826162179 14251764 46 18131350804634694365 14856354 85 16153430575569083651 14933364 13 18408604768426705380 15183329 4 18408886213444133952 15301273 46 18335137587607531804 15328684 2 16371831977052394272 15419008 47 18409160008999239908 15419008 91 18263062431692028220 15461852 350 18060412548147145687 15510794 2 18412265038340987694 15849732 13 18410293622639848988 19611394 137 17969517072856130409 19841028 212 18041275453761399034 20157964 124 17704356568005658710 21267235 1 18408609175110695328 21315763 28 18409730698867862917 21792934 111 18201710757294457128 21792961 116 18271241629722838577 220451 1 15647048291661438105 22224240 67 14706927362985468024 232437 2 18411138044114003987 23559900 14 18201150065575792688 249057 3 14979667823419617225 28498 318 18342176648706996910 3004659 81 18259985994579214576 335352 9 18412825802303397980 33684 2 18410855451538227215 4073 2 17968382363349468874 4325135 7 17458345230093110431 4339292 15 15266765725266913109 5758199 1 17022620870923099547 59755656 215 18335703814642508318 59755656 520 17749384901446440515 6669772 16 17703516518962179559 67123 10 18412544322899701494 8209 1 18410855460133443060 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 27.94 1.51 0.73 7.12 0.01 0 -1.82 0.42 -0.43 -0.04 0.05 0.02 1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1132.01 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 -0.18 11 -0.14 12 -0.11 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.14 2 -0.53 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.55 6 0.17 7 0.14 8 -0.3 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 5 donor 3 3 4 7 cation 5 3 4 6 7 8 rings 6 21 22 23 24 25 26 rings 6 3 7 10 11 12 13 rings 6 9 14 15 16 17 18 rings 26 0 0 0 0 0 0 0 1 7