444596 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 49 50 51 52 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 51 52 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 21 45 46 47 48 49 50 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 10 5 34 12 38 13 2 1 13 12 14 15 42 16 2 1 16 15 43 17 44 18 2 1 18 17 20 19 45 21 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 49 50 51 52 8.4375 -4.5106 -5.9067 -5.8523 -3.4158 -4.933 -3.6288 -4.6593 -4.1568 -2.1349 -2.638 -0.9559 0.3688 0.4281 1.5303 2.8878 3.9659 5.3711 6.3266 5.6574 7.8186 -6.6181 -6.3124 -5.5036 -6.8573 -4.7251 -5.4602 -5.5435 -4.7724 -3.8031 -4.0052 -4.9517 -3.2358 -2.1647 -1.9169 -2.1127 -3.1657 -0.927 1.4178 -0.0473 -0.1117 1.4618 3.0401 3.7998 6.0099 5.2482 5.2114 6.7211 8.1372 8.212 8.0796 8.1937 0.8905 -0.8468 -0.17 1.3022 0.033 2.0442 1.3339 -2.2123 -1.1042 -0.6183 2.2488 -0.0169 -0.6061 -2.0281 0.0395 -0.45 0.3029 -0.0953 0.7997 -1.4908 0.6442 -0.6829 -0.2607 1.4296 1.7374 3.0338 2.2101 -2.7494 -2.0858 -2.8715 -0.17 -1.6654 -1.691 -1.623 1.7218 2.8666 2.9263 0.9787 -2.4673 -2.0918 -2.6932 1.0646 -1.4568 1.3173 1.7873 -1.636 -2.2328 -1.7277 -0.3381 1.3735 0.2279 1.822 1.423 0.4694 0.3934 0.7599 -0.1788 -0.1985 -0.5004 -0.2452 1.9522 -0.3985 -1.1827 -0.1714 -0.3694 -0.8786 -0.1267 -0.2887 -0.0084 -0.1382 0.1918 -0.6279 0.1238 1.053 -0.624 1.791 0.7148 0.2274 -1.1471 0.1194 -1.3282 -0.066 2.5037 2.4567 2.0485 -0.8033 -1.8123 -0.4479 -1.8652 0.2657 -0.9935 -1.8647 -0.1937 0.2395 -0.6513 0.3546 0.5313 -1.634 0.044 -0.6867 -0.2278 -0.5929 2.1096 1.7566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C8B40000000A Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.2317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334856147866317864 10411042 1 18049162465668988179 11315181 36 17168147870683906145 12091667 2 18409448106735490166 12596602 18 17967810536062364200 12616971 3 16371021693006033567 13073987 5 18187642458481895274 13288520 33 8790882982660902151 13403585 85 18334576832467100189 13964095 4 11455894658873770936 14251764 18 17749108916117831388 14729087 3 18130785655473713216 14844126 61 17750245854022508491 14849402 71 17532101660445245012 14933364 13 18411984654892209476 15716309 27 15068342319745449592 17093844 174 18410572894688674649 17780758 139 17240488022431178417 17844677 252 18410019827370813244 18927931 339 18186810188356937135 19377110 9 17095515176478224176 19489759 90 17749108893830494465 20281389 69 18342173376253212128 21033648 29 18272357694555545936 21150785 3 15482666887977271212 21315759 40 16008746918748962882 23035841 295 16008751320341562931 23198884 109 13901907804142650965 23402539 116 18040436607571095519 328310 630 16199868483612142920 4073 2 18187654617392444386 5104073 3 18188210879722602722 5364581 5 18190744321901223848 59682541 35 18411707608169147779 636775 72 18271806779185735065 9953998 17 18334577936611311929 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 427.19 21.45 1.99 1.08 39.8 0.06 0.35 5.3 6.4 -2.53 -0.43 -0.36 -0.06 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 849.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 10 16 8 5 6 26 24 3 17 19 14 2 23 12 25 15 1 21 13 7 4 27 11 9 22 18 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.99 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.29 2 0.14 20 0.14 21 0.41 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 51 0.36 52 0.36 6 0.14 7 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 1 donor 1 14 hydrophobe 1 20 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 0 1 1