67105901 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 8 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 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 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 19 19 20 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 29 29 29 13 22 14 18 25 18 6 8 11 7 14 9 10 9 12 30 16 17 13 31 15 32 15 18 33 19 34 20 35 21 36 21 37 38 23 24 26 39 27 40 29 41 42 28 43 28 44 45 46 47 48 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 3.797 -0.5427 -0.7122 -2.3775 0.1779 -0.9543 -2.0378 -0.1921 -1.5586 -3.3874 1.4981 0.8406 2.4652 -0.9556 2.1176 -4.103 -3.9827 -1.4576 -5.4139 -5.2935 -6.0092 4.3331 4.0452 5.1673 -1.0555 4.5915 5.7135 5.4256 -0.1391 -2.1424 1.69 0.5902 2.9127 -3.6546 -3.447 -5.9709 -5.7577 -7.0299 3.4174 5.3947 -2.0967 -0.9388 4.3712 6.363 5.8518 0.9074 -0.2327 -0.3741 1.7174 -0.7358 -2.2607 -2.566 1.2865 0.5628 1.1956 2.3878 2.3466 0.7168 1.0225 3.276 1.8663 -0.6434 3.0277 0.3885 0.5795 -1.961 -0.0771 0.114 -0.2144 0.466 -0.2883 -0.0546 -3.4874 -1.5632 -1.3294 -2.0837 -3.6891 3.0701 0.1448 4.145 3.6961 0.4855 0.8378 -0.3336 0.0087 -0.5768 0.1002 0.5284 -3.4421 -4.3194 -2.1489 -1.7347 -3.076 -3.7173 -2.8558 -4.621 -0.3643 -2.3539 0.4633 -1.1307 -0.1038 -0.4022 0.1681 0.6626 0.8399 0.0618 -0.471 1.0824 -0.0702 -1.1813 0.7316 1.2132 -1.1922 -0.6171 1.1108 -1.2947 -0.1432 -0.2188 0.9187 -1.2081 1.1136 1.0668 -1.0601 0.0774 2.3016 1.3936 -1.076 1.6813 1.0453 2.1992 -2.1026 2.0072 -2.2709 -0.2231 1.7162 -2.0964 1.4524 0.4101 1.9546 -1.8304 0.1931 1.9804 3.0058 2.8233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FFF46D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.8178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18411133654050954691 11135926 11 18268983362559480468 11607047 403 15045490246462778969 12422481 6 17346044363743775813 12553582 1 18341043039502818820 12633257 1 18273219706991529020 12788726 201 18342184315324184936 13140716 1 17986953135969456577 13533116 47 18273213114665447184 13782708 43 18260264192263613915 13862211 1 18201998820138796997 14705955 166 16414913025061726330 14787075 74 18335702706831128659 15420108 30 17483972479921494873 17349148 13 17703795829222182621 19319366 153 18040996233431352850 20028762 73 17846776325872677655 21033648 29 18189317104833369653 21279426 13 18410287047461890431 23559900 14 18200589336505838136 3004659 81 18335421249524573092 3178227 256 18337121111680958273 3298306 158 18188197707216108971 3383291 50 18412263913466134554 34797466 226 16805610321284857301 3680242 22 18272377459725879921 3729539 64 18335136449499499987 392239 28 18193003607900798859 404807 14 15405029079149753702 465052 167 18342746233857688165 5104073 3 17489028287936323993 54039377 194 18191028903294629030 563151 74 15984234445226837154 6138700 20 18342460283503611909 9896288 288 17765706924480675840 9981440 41 16549429798565639041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.35 12.29 3.84 1.58 2.93 1.4 0.03 3.18 1.99 1.42 -2.21 -0.41 0.85 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.319 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 70 123 45 111 72 106 71 114 119 129 38 30 6 58 41 50 118 80 93 64 98 37 33 103 56 125 86 105 77 112 124 117 3 74 76 109 128 113 20 87 127 92 83 79 91 36 85 49 115 4 23 14 82 104 9 61 16 28 67 65 100 126 39 52 62 96 73 120 59 29 116 10 21 88 51 122 40 110 44 78 12 107 121 2 42 34 11 32 46 68 17 84 57 130 25 94 108 89 43 54 63 81 75 18 15 7 60 27 35 90 48 26 102 95 97 69 19 5 66 13 47 101 99 31 8 22 53 24 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.16 10 0.05 11 -0.18 12 -0.11 13 0.08 14 0.65 15 -0.15 16 -0.15 17 -0.15 18 0.72 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 5 0.33 6 -0.24 7 -0.05 8 -0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 10 16 17 19 20 21 rings 6 22 23 24 26 27 28 rings 6 5 8 11 12 13 15 rings 29 0 0 0 0 0 0 0 1 1