71551199 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 8 7 7 7 7 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 9 6 11 30 8 9 31 13 41 42 19 20 43 7 9 10 8 26 27 28 29 13 14 12 32 33 15 34 35 17 18 36 16 19 20 22 21 37 21 38 39 23 40 24 44 25 45 25 46 47 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 6 2 7 9 10 3 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 3.2873 1.2759 4.5378 -0.0784 -2.9582 2.1973 2.9172 4.2922 3.3672 1.473 0.6789 -0.6431 0.3849 1.917 -1.6525 -2.4509 -0.2594 1.2728 -1.9871 -3.2611 0.1846 -2.5625 -4.1808 -3.4782 -4.2739 2.4338 3.0397 4.3032 5.0663 1.7403 5.4592 1.331 0.4696 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ncbi.nlm.nih.gov 2019.06.18 60.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18046351833667190481 10759866 29 17386296380925166470 11370993 70 17060332998632598239 12011746 2 18341333288559781749 12107698 1 18270119157638001631 12422481 6 17540537912068741601 12553582 1 18409453557159771560 12596599 1 18202283614824397419 12633257 1 18341328911824537801 12788726 201 18265341616506784140 13132413 78 18335434472990464020 13140716 1 18336548308254908168 14081887 123 18127963127315228944 14223421 5 17979639266336184293 14713325 29 15510863005242669436 14955137 171 18195836040401177555 16752209 62 18189898604327814836 16945 1 18343306937532358746 17492 89 18056476381581017487 18981168 100 17534633895193378971 192875 21 18060412543409313101 20600515 1 18336847324273818292 20691752 17 17749940180408312072 20905425 154 17838057370199062031 21033648 29 16773789286155362739 23419403 2 17336409476366830457 23493267 7 14924490975568346711 23557571 272 17417234559398819227 23559900 14 17988357177947786929 2818148 4 17320181844513882243 350125 39 18043548294223636755 392239 28 18118935115244830736 70251023 43 17832162879847461098 7226269 152 18261112963716285368 7832392 63 18413108364033525691 81228 2 18195546813029713060 9709674 26 18123466348217029047 9981440 41 17405134613901752209 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.69 7.36 3.08 1.63 0.14 1.49 -0.02 -0.56 -0.73 -0.57 0.49 0.3 -0.32 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1080.613 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 112 89 93 35 116 25 173 139 171 128 36 51 68 92 74 146 154 166 117 39 76 60 174 5 151 120 96 172 124 107 65 167 122 161 109 23 165 121 153 155 34 138 71 176 77 55 133 126 43 63 125 105 152 162 108 48 64 170 62 54 97 134 26 57 69 135 164 13 85 72 160 157 101 103 17 115 177 169 163 145 70 86 41 91 102 90 111 61 175 21 129 141 42 178 106 83 40 9 148 113 104 79 140 75 136 110 53 98 18 80 87 78 114 82 158 50 149 37 88 6 127 118 130 15 131 84 16 29 150 81 179 132 4 59 95 11 123 52 30 99 2 100 31 143 12 19 94 38 66 27 168 24 14 67 156 119 33 159 147 142 3 22 137 49 73 28 44 7 45 144 47 56 46 58 20 10 32 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 -0.14 11 0.27 12 0.18 13 0.1 14 -0.15 15 -0.18 17 -0.15 18 -0.15 19 -0.3 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.73 30 0.36 31 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.4 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 5 0.03 6 0.47 8 0.3 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 3 6 7 8 9 rings 5 5 15 16 19 20 rings 6 10 13 14 17 18 21 rings 6 16 20 22 23 24 25 rings 25 1 0 1 0 0 0 0 1 2