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-0.0697 0.244 -1.4179 0.4661 -1.1348 -0.8507 0.6296 1.9413 -0.7083 3.568 3.7521 -0.2915 -0.281 1.2133 -2.476 -3.6165 -2.3211 -0.0584 1.3732 0.2849 -2.7753 -2.0231 0.1069 1.7765 0.4963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6155000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.9796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17330844522372015318 11578080 2 17058361733334501050 11621639 254 16818880503525830860 12156800 1 17771870979544357526 12422481 6 17837254615348196099 12788726 201 17538008347823977608 14114207 22 16952818242791945482 14251751 93 18335137652338074435 14251757 17 18271532012503795782 14289585 56 17314217882791059332 15484559 13 18120932811423020277 15664445 248 17328586120876253449 15968369 153 18055618754564625027 161222 10 17340922843034513207 17492 54 18264778670489250810 17809404 112 17561083631416761078 19315092 285 13829000175879095580 20764821 26 17983562289311851382 21285901 2 17837786885906667650 21304303 94 18271802398112266693 21857420 4 17546986981609592325 238 59 18118986705991069152 26353 1 17618796094129508984 3298306 158 18336548209850481277 3493558 16 18263654978238602407 35225 105 18124346923902761942 38695281 34 18263643957378446041 463206 1 18338235955840852988 6669772 16 18337102458369278000 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 607.62 8.94 5.44 2.42 0.19 2.83 0.16 -4.71 -4.84 4.35 -0.72 -0.95 1.38 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1265.735 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.8 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 1 5 113 123 82 153 32 81 179 162 36 161 183 185 135 184 140 52 120 85 63 41 88 65 121 144 110 66 38 108 188 114 86 68 28 170 75 149 129 34 166 42 73 156 131 187 77 128 160 148 136 122 51 6 145 33 89 169 132 50 91 189 67 142 72 176 171 172 181 47 64 49 134 138 79 182 54 62 7 99 56 194 115 25 43 152 4 178 180 124 45 15 111 193 97 192 125 8 10 76 106 24 167 31 146 173 103 60 3 84 40 157 105 61 141 112 18 107 190 48 92 137 74 9 100 78 117 87 119 19 143 53 109 116 191 71 168 35 94 83 70 186 163 37 93 164 133 101 127 95 39 158 151 165 139 150 55 29 57 80 69 155 96 59 20 130 154 22 147 23 177 30 17 12 11 58 126 13 102 16 98 159 14 21 90 2 104 175 46 174 118 27 26 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.29 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 -0.15 16 -0.15 17 0.17 18 0.41 19 0.37 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.15 24 0.17 25 -0.14 26 0.05 27 -0.15 28 -0.15 29 0.14 3 -0.34 30 0.52 31 0.18 4 -0.56 40 0.15 41 0.15 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.62 7 -0.87 8 -0.62 9 -0.57 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 11 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 9 22 25 26 rings 6 4 5 10 11 12 13 rings 6 6 14 15 16 17 18 rings 6 8 21 23 24 27 28 rings 31 0 0 0 0 0 0 0 1 2