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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260265235497412275 10498660 4 17989488523841395304 10670039 82 17560814173241865568 10681291 71 18411427232213545006 11045977 3 17894918412261117291 11089746 13 18201995551684645100 12236239 1 18343861095677208151 12403259 118 18268136562031697369 12403814 3 18260822671082279445 12616971 3 18340196410568837199 12633257 1 16226052231524172728 12788726 201 17346323644002800257 12839892 36 13479133488830449257 12892183 10 13623792961116097084 1420 369 7853577915325824000 14251764 75 17680446729460853524 14341114 328 18413103957344351855 14528608 73 18342454842139010221 14573314 32 14620798193280958649 146900 427 18412833473431480529 14787075 74 18410855482278537123 14790565 3 18342178851835731409 14848178 5 10665223786966698937 15183329 4 17131564864233751772 15239154 128 18343580750451197049 15342168 16 18114186371130666076 17349148 13 11241972559956054497 18186145 218 18335695031819315230 204376 136 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400.51 12.73 2.28 1.15 1.89 0.19 -0.19 -6.77 0.59 -1.3 0.33 0.24 -0.05 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 822.028 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 231.9 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 89 53 25 34 10 75 104 111 82 28 19 73 105 21 56 5 60 3 9 95 48 65 94 4 88 35 33 26 8 101 84 85 92 17 86 2 68 41 108 109 97 13 51 79 93 36 11 96 43 38 64 90 100 29 42 110 27 76 106 52 47 99 23 30 71 44 70 87 58 16 6 67 15 74 98 80 107 20 7 18 46 55 103 40 83 14 50 63 49 66 31 81 39 12 62 24 59 61 69 37 22 102 54 72 32 57 78 91 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.57 11 0.3 12 0.3 16 0.64 17 0.11 18 0.46 19 0.14 2 -0.68 3 -0.66 4 0.83 40 0.15 47 0.4 5 -0.71 6 -0.71 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 3 18 20 21 hydrophobe 4 8 13 14 15 hydrophobe 5 4 5 6 17 19 rings 6 3 7 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 1