15051725 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 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 5 5 6 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 25 26 27 27 28 29 29 29 30 30 32 33 33 33 34 35 35 35 12 16 16 26 22 31 21 23 32 26 30 34 31 32 34 14 15 21 17 20 31 53 54 15 16 36 17 37 18 38 39 19 22 40 20 23 24 25 41 42 28 27 43 44 45 46 29 28 30 47 48 49 50 51 52 33 55 56 57 35 58 59 60 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 11 15 16 36 3 1 15 11 14 17 37 3 1 16 1 2 14 18 3 1 18 16 19 22 40 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -2.0373 -3.6292 -2.1278 -0.7637 0.699 -4.1508 4.7454 -3.201 2.2737 6.6188 -0.5231 -0.6923 -2.6492 -1.8743 -1.0199 -2.2362 -0.5022 -1.4378 -0.0175 0.312 -0.2238 -2.1223 0.9716 1.6259 0.8666 -4.4701 2.6003 2.2741 -5.8833 3.9965 -2.7031 1.4434 1.0726 6.0521 6.7127 -2.593 -1.1747 -1.0798 0.5424 -1.4006 -1.5825 -3.147 1.8863 1.5938 1.3866 0.4247 3.0395 -6.5585 -5.999 -6.144 4.467 3.9932 -3.0306 -2.2258 1.2986 1.656 0.0112 7.7566 6.6888 6.2072 -0.1429 -0.4066 2.386 -4.5447 1.6091 -2.0146 -0.0901 4.2535 0.0593 0.8064 -2.4214 -0.4074 4.0797 -2.0194 -2.6667 -0.5497 -1.8309 0.4382 0.6405 0.2044 -3.4427 1.8135 1.2119 0.345 -3.0466 -1.2057 0.9226 1.3548 -0.9499 1.0726 3.6278 0.9343 1.4405 -0.0908 -1.37 -2.5979 -3.7051 -2.0724 -2.0798 0.0097 2.4749 1.7172 0.0053 -2.3931 -3.9414 -2.5216 1.8122 -1.5863 -1.1921 0.0949 1.9576 1.2143 4.9827 3.5242 2.5072 0.9076 1.2579 -1.3623 -1.462 -2.2176 -1.564 0.1192 -0.4748 1.215 2.2887 -1.4554 -0.9192 0.3382 3.0624 -1.9311 0.277 -1.8793 -1.8871 -0.0079 -1.0417 -0.1913 -2.18 0.7196 0.2023 -1.0989 1.1628 0.8146 1.0134 -1.5618 2.1209 -0.5946 -0.7476 0.5366 -0.1663 -1.2509 -0.5918 3.2691 4.6315 -1.3219 -0.9058 0.5582 -1.2988 -3.08 -2.3984 1.7302 1.5021 1.1914 -2.5618 1.6304 2.4735 2.9719 1.1598 -0.7453 0.8931 -0.3536 -0.804 -2.3391 -2.1482 -2.6229 4.7027 5.3877 4.8159 -1.2322 0.1829 -1.3753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABCD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.0207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13118274915309029702 107951 10 18336839584695238926 11578080 2 17751634352434579311 12166972 35 15123233285830986070 12788726 201 18335700567604657644 14022347 108 18120077631900047409 15439362 3 17541377934467776732 20600515 1 17903053862025076085 20642791 178 17973151842805874890 20691752 17 18196915868404851575 23419403 2 17418083347831159529 23559900 14 18127969917426122700 3383291 50 18202006538512364382 350125 39 18341618075125024213 70251023 43 17115228624979411119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.65 9.76 4.4 3.1 12.93 0.27 4.07 -0.73 -6.92 -4.66 0.62 2.36 1.04 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1389.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 64 51 106 74 103 86 80 43 22 101 95 60 1 40 67 78 90 36 25 27 65 71 97 77 10 42 33 100 48 56 88 35 79 104 29 62 108 61 53 72 45 76 102 96 92 14 13 44 107 41 66 89 75 63 38 55 11 98 84 31 59 58 87 50 91 17 24 70 94 54 12 30 47 34 5 32 99 109 68 39 82 105 73 8 26 4 23 20 57 18 15 93 52 16 9 85 49 69 21 28 81 19 46 6 37 3 7 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.26 10 -0.57 11 -0.36 12 -0.49 13 -0.8 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.14 28 -0.15 29 0.06 3 -0.43 30 0.42 31 0.78 32 0.66 33 0.06 34 0.66 35 0.06 36 0.1 37 0.1 4 -0.57 43 0.15 47 0.15 5 -0.23 53 0.37 54 0.37 6 -0.57 7 -0.43 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 13 donor 1 4 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 6 1 12 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 11 12 14 15 16 17 rings 35 4 0 4 0 0 0 0 1 2