56721071 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 17 39 20 40 5 6 9 12 13 7 23 24 8 25 26 10 12 14 15 27 28 29 11 30 13 16 31 19 17 32 18 33 21 34 20 20 35 22 36 22 37 38 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 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 -2.7133 -5.3504 -0.7856 3.2075 0.5244 -1.4298 1.5644 -2.471 -1.6301 1.8802 2.8646 2.2514 3.5121 -2.1123 -3.7943 3.2074 -3.0767 -4.7587 4.49 -4.3999 4.1891 4.8311 0.4537 0.8812 -1.8514 -0.7104 -2.6013 -1.8054 -1.1675 1.365 2.0552 -1.08 -4.0883 2.7109 -5.786 5.0077 4.4512 5.5984 -1.7605 -6.2057 -2.8342 -2.2945 2.023 0.9714 2.6487 1.7678 1.6722 0.6848 2.8714 0.5757 -0.3314 1.8229 -0.0919 -0.5895 0.9555 -1.4516 -1.5931 -0.0481 -0.9931 -1.3224 -2.3367 -2.1067 3.4896 3.0868 2.6889 1.4087 2.4025 3.8563 3.0215 0.422 2.6565 -0.8045 1.9437 -1.6409 0.1764 -0.8355 -3.2012 -2.7921 -2.836 -1.9264 -0.5436 0.149 -0.7715 1.472 -0.5702 0.5151 -0.1519 0.4157 -1.6097 -0.941 -0.5261 1.0355 0.704 -0.024 0.7641 -1.3023 -0.1151 0.6729 1.1156 0.2334 -0.8662 0.3442 0.1336 -1.5132 0.9402 1.2631 -1.8017 -1.1613 -2.592 -1.8874 1.7028 -0.2894 1.1074 -2.2514 0.9473 2.0601 -1.4684 0.6922 -0.7393 0.4298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03617EAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18410584989084783582 10928967 22 18260555493408606419 10968037 57 18409733941504731649 11552529 35 17703218624134915550 11720765 8 11964482541795228304 11796584 16 17684925809562444314 12107183 9 18269286672959682545 12363563 72 18260272944737011280 12403259 327 16773238512713417171 12422481 6 18197522708987715555 12553582 1 18260271840866956751 12633257 1 17987533540796329377 12714826 92 18115309955934597964 12892183 10 17846778533116771169 13402501 40 18271249300861840870 13533116 47 18200031888721495027 13551218 46 18341336690838687227 13583140 156 16988551420847380409 1420 369 18409450288636924931 14251740 57 18271815682404441311 14251751 18 18335980870530108786 14429115 67 18340485676995823063 15052358 14 18042390367072735397 15352361 1 18410576179901078762 15885798 251 18334295379144398685 16752209 62 17386000620381152169 17492 89 18266465497736968619 1813 80 17821730558813907909 19141452 34 18341052934885968297 20403669 9 18410575054603900942 20621476 91 18263344959551885482 20775530 9 18413387644144960322 21049683 118 12319465355358589533 21864079 5 9367352517776904621 235170 7 13912612636239020915 23559900 14 18273220810840640089 316301 35 18338794520949527298 341906 21 11167641180304028980 44062 13 18186800245481065325 508706 21 18265331694883989015 5104073 3 18200887265818180563 5207 123 18408600375313504365 56633871 153 18340497673066756531 6823239 73 17774182153080466646 7970288 3 18260548922135270547 8988823 20 17560511932530567809 9709674 26 18337113491955333227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.05 11.03 3.32 1.24 1.93 0.13 0.09 -9.04 -2.17 1 0.94 -0.78 0.39 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 939.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 66 185 121 166 173 73 29 46 69 234 96 48 184 15 94 241 80 114 164 11 125 63 153 151 41 52 229 208 61 174 50 167 139 24 210 147 4 58 180 88 226 130 175 85 179 202 36 47 183 43 113 95 28 135 62 33 224 243 110 197 137 118 84 194 163 131 6 53 144 215 150 92 207 157 34 165 218 3 156 159 212 225 201 142 149 25 89 232 57 40 235 228 141 72 126 187 120 219 102 106 216 90 222 136 78 2 26 143 169 160 45 161 172 148 98 54 181 204 22 42 86 64 199 71 59 223 99 67 123 111 75 227 170 21 38 31 154 200 8 105 44 119 242 233 5 104 35 68 81 190 108 23 211 112 214 182 77 87 122 49 7 158 14 39 162 103 171 9 16 32 70 56 115 12 230 195 191 100 116 27 221 51 82 134 231 91 20 196 140 176 236 83 186 213 132 18 129 152 155 109 13 55 178 101 138 17 74 193 238 198 107 206 146 188 19 209 205 79 189 37 128 237 76 177 239 10 124 30 60 65 220 244 203 217 192 133 240 145 168 93 97 127 117 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.53 10 -0.15 12 0.16 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.62 40 0.45 5 0.41 6 0.41 7 -0.14 8 -0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 11 13 16 19 21 22 rings 6 4 7 10 11 12 13 rings 6 8 14 15 17 18 20 rings 22 0 0 0 0 0 0 0 1 10