22595194 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 35 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 20 20 20 19 14 20 14 5 6 13 7 10 21 9 11 22 8 14 23 9 12 24 25 26 11 27 28 29 30 15 16 31 32 33 17 34 18 35 19 36 19 37 38 39 40 1 1 1 2 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 2 1 2 1 1 1 1 1 1 5 4 7 10 21 3 1 6 4 9 11 22 3 1 7 5 8 14 23 3 1 8 7 9 12 24 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 5.9716 -1.4269 -0.0051 -2.6042 -2.4672 -2.2051 -0.9487 -0.1409 -0.6665 -3.0556 -2.8765 1.3585 -3.9555 -0.7205 2.2468 1.8451 3.622 3.2203 4.1087 -1.3002 -3.0142 -2.5019 -0.6399 -0.3029 -0.2414 -0.3126 -4.1242 -2.5756 -2.2874 -3.8586 -4.2081 -4.7293 -4.0077 1.8809 1.2027 4.3006 3.5841 -1.9088 -0.2578 -1.669 -0.1927 2.7603 2.0872 -1.1512 0.166 -2.0862 0.4734 -0.5913 -2.02 -0.0488 -1.5418 -0.4935 -1.4007 1.8493 -0.7577 -0.1398 -0.6681 -0.0503 -0.3145 4.1202 0.9451 -3.1203 0.5122 -0.405 -2.3879 -2.7056 0.1975 0.565 -1.7222 -2.0064 -0.6764 -1.3477 -2.3923 -1.0363 0.0336 -0.8776 0.2174 4.7425 4.4446 4.2307 -0.5181 -0.5146 1.1771 -1.0113 -0.3588 0.0564 -0.346 0.4415 0.1497 1.0441 1.3194 0.2062 -1.5066 0.2134 1.2486 -1.0523 1.0326 -1.2683 -0.2258 -0.0873 -0.902 -0.1522 -1.3958 1.5133 -0.7946 0.9305 1.0534 1.8125 2.2245 1.4675 -2.2887 -0.7339 -1.9696 2.2331 -1.9073 1.8554 -2.257 -0.7487 -0.1604 0.9369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0158C67A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.8001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18342170090318738482 104564 63 18337391539442548881 11132069 177 18131072623243908563 11578080 2 17534588733702348572 11640471 11 17823708451726123132 11680986 33 17908132527835126195 12107183 9 17612867103270197626 12236239 1 17894351077388809338 12553582 1 18408885165382611659 12788726 201 18337102355068445065 13027679 85 18335143145833386937 13140716 1 18337118980596334001 133893 2 17908149033494541521 13681431 1 18125999618591320193 14142880 1 17969507013093839125 16752209 62 18336253557692605762 16945 1 18407759226889621915 17134986 127 17472702425200812972 17349148 13 17240485832145602290 17357779 13 18130488812866549781 1813 80 18200608002280173767 18927931 339 18411709772685322526 19868273 325 18413108389734666655 200 152 18040431118233827350 20510252 161 18340492162248727672 20600515 1 18127431122548076790 20671657 53 18197765795077463015 21041028 32 18265632025126084769 21339142 126 18412829053604099239 21524375 3 17616245888858107345 22094290 60 18412548700083448678 2297311 6 18340784697183106334 23402539 116 18412826889193952318 23419403 2 17057201654331449017 23557571 272 18201723916762729260 23558518 356 17902502697530558547 23559900 14 18410289251196558506 23598288 3 18264765454753626914 2748010 2 18267289018955223777 3286 77 16415192438111495818 350125 39 17762914168623925963 6049 1 17774994670851563104 81228 2 18341056216014194201 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 400.81 8.34 2.91 1.3 11.61 4.06 -0.02 -3.03 -1.65 -3.22 0.12 -0.25 -0.31 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 841.675 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 22 46 42 34 31 21 45 44 26 27 20 30 32 9 24 47 28 17 29 23 25 39 36 38 43 18 37 10 15 41 11 3 33 40 7 16 2 19 5 14 6 13 8 4 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 12 -0.14 13 0.27 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.11 2 -0.43 20 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 0.27 6 0.27 7 0.06 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 3 acceptor 1 4 cation 6 12 15 16 17 18 19 rings 8 4 5 6 7 8 9 10 11 rings 20 4 0 4 0 0 0 0 1 1