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-1.9212 -1.0431 -0.2113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0437DC7B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.8784 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17764000847443570026 10616163 171 18409446994555147459 10906281 52 18115888428078993193 11421498 54 16988855951261010730 11488393 25 17773616948449283990 11578080 2 17024573500479081470 12107183 9 17610605432872943912 12166972 35 11818991902784372335 12930653 34 18409448072470548068 13257819 37 18266198278188535636 13402501 40 18338237175564079675 13590594 115 17331677358926650390 13911882 115 18343032106891582814 140371 6 18260837029189994517 1454969 45 18268991075834771839 14790565 3 18339926047126377320 14840074 17 18200591518448769757 17980427 23 17385731334906542020 18681886 176 18336825411752048648 20197701 30 18341890818902395432 20286276 3 18195532489192331713 20567600 347 18334861615043525434 21033648 29 18129083676110078656 21133410 32 16669435707280050898 21796203 349 17395048734111469147 21859007 373 16954490560748295613 22393880 68 18266750082132410262 22440779 20 16961888165342447643 23557571 272 18335141968743621421 23559900 14 18052533266616328254 239999 70 18201726107069638470 3298306 158 18343017783692219116 4461854 278 17839480104282610311 474229 33 18339643455415582034 5104073 3 18263086518184310857 5309563 4 18193276528041010211 59554788 281 16950287303782698859 59755656 215 18407757036619733837 6823239 73 18126007070507538126 7399639 24 18339352063053845505 9709674 26 18339080363696714767 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 519.89 12.93 4.65 1.05 0.37 0.92 -0.37 -4.56 2 -0.13 -1.2 -0.26 0.62 2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1114.513 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 95 190 44 114 111 132 49 152 71 101 125 92 137 169 57 138 117 24 154 148 153 127 186 53 180 147 176 48 38 76 178 189 171 131 65 120 22 129 133 139 123 173 175 96 142 33 80 15 47 182 134 103 34 151 84 172 110 156 58 36 159 79 89 29 121 62 179 107 72 11 167 128 61 37 90 185 13 97 113 177 105 108 164 12 82 39 102 168 35 78 45 136 99 18 155 161 130 162 28 86 158 42 165 149 85 56 83 77 166 122 81 191 112 67 59 146 74 140 63 150 145 43 73 66 143 118 25 183 184 52 16 157 23 188 160 93 116 30 181 88 41 126 54 46 6 119 94 60 87 109 98 106 144 10 32 5 75 69 104 26 187 141 17 68 170 91 27 55 8 21 135 50 31 124 100 4 115 64 20 70 174 7 51 163 19 2 9 3 40 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.56 10 0.27 11 0.37 12 0.28 13 0.28 14 -0.14 15 0.07 16 -0.15 17 0.16 18 -0.03 19 -0.14 2 -0.81 20 -0.18 21 0.11 22 0.37 23 -0.15 24 0.16 25 0.18 26 0.18 27 0.06 3 -0.87 39 0.4 4 0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.71 6 -0.58 7 -0.62 8 0.41 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 5 18 20 21 rings 6 1 2 9 10 12 13 rings 6 4 6 15 18 19 22 rings 6 7 14 16 17 23 24 rings 27 1 0 1 0 0 0 0 1 8