3354813 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 16 16 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 16 17 17 17 14 16 11 15 8 11 27 6 11 28 15 30 8 9 10 18 19 20 21 22 23 24 25 26 13 15 16 14 29 17 31 32 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 -4.6662 3.6452 -1.397 2.5105 1.0835 0.008 3.5005 3.735 2.8513 2.6283 2.3764 -2.3156 -2.1461 -3.3584 -1.2165 -3.6116 -3.6272 4.4751 4.2261 4.3954 2.7794 3.45 1.8387 1.6065 3.0599 2.5621 1.6474 0.8805 -1.2045 0.127 -4.0115 -4.1226 -2.6973 -4.2655 -0.3397 2.6214 2.6996 0.1395 1.9891 1.1302 -2.1133 -0.5993 -2.5844 -2.5124 1.5212 0.6015 -0.7956 -1.4409 1.572 1.0056 -2.8947 -2.6061 -0.2664 -0.345 -3.6775 -2.2829 -2.1894 -2.1279 -2.1434 -3.6035 -0.3879 2.9793 -1.3245 0.2603 2.0101 -3.1781 -3.4694 -3.1971 -0.1516 -0.1233 0.6103 -0.05 -0.2843 -0.3236 0.145 0.0975 -1.1568 1.3374 -0.152 0.0509 0.0499 -0.0561 0.1514 -0.0513 -0.0935 0.2479 1.0192 -0.7395 -1.1706 -2.023 -1.2882 1.2584 2.2738 1.4104 -0.0048 -0.3751 0.1299 -0.8307 -0.0752 -1.0282 -0.0246 0.7434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003330BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.5033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.091 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18341335569023827006 117890 22 18341337703712341382 12553582 1 17975979769796096978 12555020 224 18337660920339883247 12596599 1 18199760145645298818 13533116 47 18343862238829566409 13911882 115 17989208097675819478 14251705 54 18411983584939229886 15003188 105 18189328138214079578 15099037 8 18412264999702086960 15196674 1 18338234976445839223 15352361 1 18338797806288174638 15536298 74 18411135848483440952 17492 89 18411420617816963103 20281475 54 18412546548046623929 20291156 8 18409446947141734602 20442098 301 18271801290021429126 20645477 70 18410291423563878076 21054139 6 18193558007038187052 21634736 98 18335703814969445546 221490 88 18408611378777175314 23184049 29 18339081488708926164 23559900 14 18412537721730789488 314173 41 18336833000415291830 33824 294 18337107968801483072 4283 87 18336256911972834955 474229 33 18121779697675764016 5309563 4 17328591025729873403 556388 4 18336822104025707339 6823239 73 18058742290873583254 7364860 26 18412544314958983568 9709674 26 18411703157849968055 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 336.74 9.44 3.81 0.83 2.85 0.78 0.04 3.13 -0.31 -2.56 0.12 -0.48 0.44 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 651.646 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 56 94 16 96 81 50 68 20 92 32 90 64 69 44 95 46 78 74 18 63 72 59 76 58 8 91 39 29 83 87 5 40 30 61 43 82 75 28 62 88 98 73 41 4 37 97 33 60 25 85 10 67 17 66 48 93 80 35 84 19 23 89 77 70 3 86 45 51 27 71 49 79 12 55 24 11 26 31 22 42 36 21 53 38 54 13 47 14 6 65 7 52 9 57 2 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 11 0.5 12 -0.09 13 -0.15 14 -0.14 15 0.72 16 -0.11 17 0.18 2 -0.38 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.37 31 0.15 4 -0.73 5 -0.43 6 -0.43 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 7 9 10 hydrophobe 5 1 12 13 14 16 rings 17 0 0 0 0 0 0 0 1 6