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2019.06.18 85.4266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240483619894540334 100830 39 18335137579635184956 10411042 1 17832988622255547427 105312 117 17203608189905136574 106641 1 18113905974976860011 10670039 82 18341606023425718408 10816530 145 18113620114253165661 11315181 36 18336262439621579646 11578080 2 16486149305409627405 12082328 90 17918272073779551286 12342043 65 14187576438703953183 12390115 104 18409175415188712218 12596602 18 17531243920345608289 12788726 201 17702948015504806696 13631057 29 18262513831429856667 13785724 45 17902217924916387434 14394314 77 18340773645932541521 14765038 42 18129958766805666457 14849402 71 18188777279189565884 15021287 119 17095241441058948460 15183329 4 18334571348526722366 15188451 53 13190347884775541137 15352257 5 12396569703726743024 15604295 49 18057037125092549032 17913733 40 16805322159064601218 18608769 82 18335985371592921491 20281389 69 17894624860337296108 21033648 144 18187636981908411822 21033650 10 17060338509328878979 21236236 1 18335419109871483470 21756936 100 18272369759266113067 23198884 109 17988924465749358399 23559900 14 18266167504379003288 23569943 247 16589405533686519658 2838139 119 18342168978016933412 328310 18 17418382375974660537 392239 28 18265635298259994553 397830 11 12757441613427103300 4073 2 17531248426789947882 4098825 35 17703797968421689118 445580 204 18130791144389072680 5104073 3 18113893914576746442 531348 171 17632576020253229246 543368 44 18412823586147752093 5937810 71 18189914174666276324 6299153 45 18262514793923972410 6700243 42 17482026670536267870 7226269 152 18201719526831730712 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 547.91 19.1 2.66 1.42 29.2 0.1 0.33 -8.66 -2.02 -2.28 -0.79 -2.52 -0.44 -1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1212.437 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 23 155 167 117 153 78 165 136 123 112 130 114 11 131 150 67 163 102 106 105 133 124 166 142 86 76 62 147 54 159 161 119 104 158 66 135 41 127 125 164 144 116 146 27 120 160 84 15 132 70 148 87 91 12 128 63 55 151 53 111 121 122 1 65 162 137 93 145 99 89 42 108 38 157 156 109 139 74 115 57 9 140 77 35 72 52 98 46 154 143 110 126 64 47 75 56 134 79 40 68 141 96 31 152 88 82 71 107 113 49 13 45 85 129 138 80 25 36 34 32 60 10 81 90 17 48 149 59 58 43 39 95 22 29 103 51 118 28 50 69 14 101 24 97 37 100 44 7 3 21 92 30 20 16 2 61 73 33 19 83 6 94 5 8 26 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.39 11 0.06 12 -0.14 14 0.57 15 0.56 16 -0.15 17 0.19 18 0.12 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 0.19 24 -0.2 25 -0.11 26 -0.15 27 -0.3 28 0.4 29 -0.15 3 -0.57 35 0.15 36 0.15 4 -0.7 40 0.15 41 0.4 42 0.4 43 0.37 44 0.15 45 0.15 46 0.15 47 0.06 48 0.15 5 -0.42 6 -0.85 7 -0.55 8 0.29 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 3 8 9 28 cation 5 8 24 26 27 29 rings 6 12 16 17 18 20 21 rings 6 4 5 10 11 14 15 rings 6 8 9 23 24 25 28 rings 29 1 0 1 0 0 0 0 1 8