2157 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 53 54 55 56 57 58 59 60 53 53 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 31 8 12 18 25 15 13 16 17 8 10 32 33 9 11 15 14 34 35 12 19 21 18 36 37 22 38 39 20 23 40 41 24 42 43 44 45 26 46 28 29 27 47 48 49 50 51 52 53 54 55 56 30 31 27 57 58 30 59 31 60 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 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 1 2 1 2 1 1 1 1 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 53 54 55 56 57 58 59 60 2.1727 2.3355 -4.5056 3.3217 -2.9154 6.4058 -5.2354 -4.1956 -2.9309 -6.1995 -2.4208 -3.4264 5.5718 -7.2504 -2.2941 7.7607 6.4521 4.0987 -1.2221 -0.8081 -3.3249 -8.1605 8.4446 7.2639 1.9643 -1.0903 -2.1243 -0.1474 -0.0826 1.2388 1.3036 -4.7691 -5.8154 -6.6979 -5.6237 5.7613 5.7601 -6.7562 -7.855 7.7079 8.3706 5.4397 6.8057 3.8802 3.8243 -0.4039 -4.1313 -8.6922 -8.9048 -7.5874 7.9002 8.6621 9.4169 6.9717 8.341 7.0887 -0.1694 -1.9939 -0.7224 -0.6092 0.3364 2.6317 -1.7406 1.5789 2.13 -0.3118 0.4793 -0.4177 -0.2081 0.987 -1.4867 -2.3941 0.8073 1.9536 1.0709 0.1426 -1.3365 0.465 -1.9769 1.2062 -3.771 2.4691 0.7379 -2.5406 1.4567 -3.3576 -4.2366 0.8148 1.7227 0.9402 1.8479 1.3364 -0.043 0.1294 1.4843 1.6911 1.1267 2.8037 1.451 0.9042 -0.6558 -1.7144 -0.97 0.2308 -0.4125 -1.3222 -4.4463 1.6452 3.1571 3.0064 1.5763 0.0015 1.1404 -2.8778 -2.3491 -3.3758 -3.7495 -5.3027 0.4176 2.0218 3.0407 -2.6114 0.5255 0.2835 -0.2903 -0.4024 1.0669 0.5399 0.0407 -0.0286 -0.307 0.0102 0.0098 0.5174 -0.0845 -0.7247 0.6434 -0.1464 -0.8541 0.0135 -0.1794 -0.5861 0.4943 0.1968 0.1951 -1.0563 -0.7239 1.1778 -1.0601 1.2687 -0.9693 1.5674 1.8381 -0.4986 -0.8194 -0.6148 1.0432 1.0017 1.2811 -1.5138 -1.1604 0.8253 1.6136 -1.1949 0.4456 -1.1339 0.0806 -1.0727 -0.173 -1.3484 0.9374 1.2728 0.1846 -0.8037 0.2056 0.8845 -1.4807 -0.8925 2.0115 -1.9639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000086D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18260547827524667488 11331351 85 18113336414631817236 11524674 6 17632577153871231847 117089 54 17828775271748398266 11796584 16 18272939357913317758 12107183 9 18408890650129688645 12144603 126 18114473331577647148 12633257 1 15983988227309864398 12643181 29 18341891913750076642 12788726 201 17831301967302166555 14117953 113 18336267860514366685 14251751 18 18342178925277060078 14394314 77 18335700568285321528 14420673 8 18412831300115250774 15021287 119 17894918467911374476 15064986 96 18338529551706325539 15230672 131 18410853214441255410 15439362 3 18124035634054365929 15537594 2 17894904140105722914 15849732 13 18186804660027295045 16110190 28 18411700998056703950 18603816 31 17846203484403721983 21781055 127 18199760154831560001 23516275 137 18118705248363696538 23559900 14 18200304545587502632 23569917 315 18411703219024814295 249057 3 18335422374009984709 335352 9 18411135840489910813 34797466 226 11746938659928272808 3552219 110 11963397302201073215 397830 11 17915731180302812752 4017518 198 18202002114500533063 5081480 168 15719671078142804438 559249 180 18410013273345664875 6009941 240 18130790087895527082 6371380 46 18131627876858736913 6691757 9 18059866069076780259 7970288 3 17619064375073331342 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.25 20.25 4.09 1.8 16.3 4.26 -0.65 -3.6 -1.28 -4.23 2.25 1.57 -0.83 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1305.407 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 32 31 15 34 2 12 17 22 18 5 16 9 24 30 29 19 3 11 25 33 28 14 26 10 7 23 27 8 13 35 4 20 21 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 12 0.14 13 0.27 15 0.57 16 0.27 17 0.27 18 0.28 19 -0.15 2 -0.08 20 0.09 21 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.08 31 0.08 4 -0.36 46 0.15 47 0.15 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.18 8 -0.04 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 3 8 9 11 12 rings 6 11 12 19 21 26 27 rings 6 20 25 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 1