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17130995244070188157 11497681 19 11819263465462509824 12988421 55 18336250344962500045 13008946 113 18118129065204799628 13540713 5 18199166470002270543 14400156 350 17912929384099321301 14444916 359 18334016086564774246 14565420 104 18411707573535570129 14790565 3 18334844044527132446 14955137 171 17908424654484056327 15361156 5 17620191371113927324 15664458 105 17681539343259660939 15927050 60 18411416245508562046 16067689 134 18341619204897069272 16090146 7 17898277561817661303 16992779 147 18336829680542917450 18393751 57 18261958565236224917 19304152 47 18333449850899081237 19319366 153 18410856559782591389 20505436 4 18273215304993007167 21756936 100 17989487455164951789 21796203 349 17977670805705693555 21814621 53 16773511174818143558 22889206 1 18335987467273452091 283562 15 18050833709766885103 3383291 50 17755850167451934282 3411729 13 18341900649576276925 4066623 53 12247679340070548123 4073 2 18195805405038362452 4144715 1 17834114522272874176 44426695 248 17241906460734100123 4516262 110 18409157827624787269 508180 173 16773518892584880776 5385378 56 18335706009476135600 563151 40 18338239365786468894 563151 74 18334869298729124449 57527295 17 17774148137050128550 6058803 2 18199159872811574279 6679774 75 17458639946934406114 6698420 124 18340207496718412864 6703917 75 18191033493654092004 9896288 288 18267027352484428287 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 756.67 17.98 8.14 2.07 10.74 11.76 -0.28 -29.32 7.7 -10.06 6.41 2.18 1 -4.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1663.68 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 80 114 50 63 43 82 119 115 57 93 112 27 78 59 20 100 96 56 49 38 65 54 67 86 88 90 85 73 29 110 81 103 74 22 61 111 116 28 66 45 97 64 62 11 87 32 51 106 47 118 55 44 12 79 92 69 68 91 75 94 35 58 101 102 26 7 107 31 39 36 71 52 117 8 98 53 76 113 37 99 19 46 41 48 24 77 72 83 5 21 42 105 95 16 4 34 109 23 70 10 17 60 14 30 108 13 89 84 2 9 33 18 3 6 25 104 40 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.19 10 -0.49 11 -0.55 12 -0.41 13 0.16 14 0.22 15 0.22 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.68 21 -0.15 22 0.69 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.06 3 -0.57 30 0.12 31 -0.04 32 0.11 33 -0.15 34 -0.15 35 0.28 36 0.18 37 0.18 38 -0.15 39 -0.15 4 -0.57 40 0.19 48 0.27 5 -0.36 51 0.15 52 0.15 53 0.37 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 6 -0.02 68 0.15 69 0.15 7 -0.51 8 -0.66 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 10 donor 1 11 donor 1 12 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 cation 1 9 donor 4 7 13 14 15 rings 5 6 12 29 31 32 rings 5 9 17 18 20 21 rings 6 20 21 25 26 27 28 rings 6 30 33 34 38 39 40 rings 6 8 13 16 17 18 19 rings 40 1 1 0 0 0 0 0 1 4