31099 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 8 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 7 15 15 12 13 14 6 12 15 16 28 8 9 8 10 17 11 18 11 19 20 21 22 23 24 25 26 27 29 30 31 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 2.4939 2.5056 -3.9907 -2.3045 4.1643 -1.0488 1.3567 0.1105 -0.9736 1.4376 0.2725 -2.7882 -4.9028 -4.2765 3.0168 4.9272 0.0494 -1.8762 2.4052 0.3356 -2.2151 -4.9602 -5.9183 -4.5602 -3.8731 -5.3542 -3.8293 4.4899 5.9411 4.9636 4.4785 -0.2864 0.9842 1.1 -0.4457 1.2475 -0.984 -0.8945 -0.3588 -2.1396 -2.0528 -2.6752 0.42 0.8933 2.2253 0.689 2.2777 0.5433 -2.6317 -2.4755 -3.5772 0.7133 -0.1672 1.2213 1.4561 3.1478 2.3514 2.0776 0.9169 1.9024 3.1517 2.5503 0.8446 -1.1026 -0.1469 0.6137 0.4978 0.2849 0.409 0.7343 -0.4867 -0.3641 -0.812 -0.2211 0.969 -1.0257 -0.0264 -0.1679 1.3381 -0.8389 -0.621 -1.4138 -1.1209 1.2361 0.7236 1.8431 -0.5964 -1.1729 -2.0144 1.4009 -0.3263 0.4868 -1.126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000797B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.5407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18342458149037137161 11543360 7 14261341483814722923 11796584 16 12175618439182043365 122479 349 18261393381561485106 12500047 106 18128816524874718198 12633257 1 15502657152137598508 12892183 10 16950561052213541849 13103583 49 10881965992019072685 14123255 352 18335135414402046596 14123255 52 18411698807164148220 14415576 193 18268427936934203839 14774955 27 18408598141798803949 15188451 53 14635160074836207481 15342168 16 18412265008845695045 15375462 189 7997387443416555459 17134986 127 18413392029538567982 1741750 31 18342457083916656090 17834072 32 18340488988410755768 1798214 55 18411139138455081692 18186145 218 18198910202061700479 19784866 34 18273498965981275897 20645477 56 18127700528819614458 20871999 31 17845369027934336719 21499 59 18343298150372298919 21524375 3 18408884074571753035 21713013 43 12967124995724272977 231179 274 18334297530727744170 23402539 116 18060133289036130940 23403322 49 10375875177598873705 23590187 49 18411701014740337073 25 1 18202845435365047803 2838139 119 18336537287712114164 6327066 14 18336539503593654612 633830 44 17774172180234839919 7808743 9 18338235002400642640 81539 233 18339359669451281259 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.59 9.27 2.79 0.98 2.01 0.6 -0.05 -10.46 0.25 -0.87 -0.93 0.36 -0.1 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 613.779 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 66 61 72 16 117 64 91 71 60 49 46 75 58 79 116 101 83 48 85 87 73 30 82 57 102 39 115 44 8 109 86 95 7 98 21 107 52 22 38 5 103 106 53 96 78 97 23 62 34 24 90 14 43 55 28 100 99 9 3 54 51 112 65 12 6 36 17 114 41 4 113 25 47 45 67 50 77 80 20 59 29 88 63 10 18 104 84 33 35 40 2 42 76 56 68 105 27 11 108 110 31 37 81 118 74 92 89 26 94 15 13 19 32 69 70 93 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.23 10 -0.15 11 -0.15 12 0.44 13 0.37 14 0.37 15 0.78 16 0.3 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.06 28 0.37 3 -0.79 4 -0.63 5 -0.73 6 0.18 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 5 donor 3 3 4 12 cation 6 6 7 8 9 10 11 rings 16 0 0 0 0 0 0 0 1 2