1309172 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 16 8 8 8 8 7 7 6 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 4 4 5 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 24 24 25 25 26 26 26 27 27 28 2 3 6 8 18 23 23 10 10 13 31 9 11 10 12 14 29 15 30 16 17 15 32 33 19 34 20 35 19 20 36 37 22 23 24 25 26 27 38 28 39 40 41 42 28 43 44 2 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 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 41 42 43 44 4.288 4.338 4.5328 -3.2134 -3.2211 2.9364 2.307 5.3913 4.6699 3.2262 6.7627 5.3195 0.9209 7.4299 6.7155 0.0703 0.3589 -1.8624 -1.3143 -1.0257 -5.2802 -5.8233 -3.8095 -6.0645 -7.2075 -4.9766 -7.4487 -8.0201 7.3045 4.7857 2.6182 8.5133 7.2583 0.4823 0.9638 -1.9606 -1.4468 -5.6257 -7.6696 -4.3882 -4.3007 -5.5815 -8.0815 -9.0979 -1.9524 -2.4915 -2.7656 0.6735 -0.2665 -1.0293 1.2398 -0.6141 0.554 0.2432 -0.6513 1.771 1.0971 0.5711 1.7713 2.1238 -0.0746 0.8115 1.9817 -0.2167 -0.0143 -1.1516 0.1037 1.0426 -1.2367 -2.2954 0.9576 -0.1822 -1.5783 2.7033 2.2046 0.601 2.7113 3.0419 -0.8805 2.7866 -1.1257 1.9329 -2.117 -2.6927 -1.9771 -3.1204 1.7788 -0.2482 -0.2264 -1.57 0.947 0.6362 -1.4965 -0.0213 0.2738 -0.1661 0.0161 0.0943 -0.2766 0.0972 0.3643 -0.1961 -0.011 -0.0689 0.8902 0.5473 0.0221 0.9813 -0.3206 0.242 -0.4915 -0.7399 0.3916 0.6963 -0.5903 -0.0245 -0.4191 0.2403 0.2094 -0.2767 0.0488 -0.4813 1.2925 -0.3175 1.4025 -1.1809 0.8306 -0.1374 1.4968 1.0883 -0.9141 0.0921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013F9F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.7233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.789 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18120652435594206696 10299344 5 17918276458819580765 10319688 140 17417542298343249550 10595046 47 18341052926327922744 11135609 127 18189053265008174916 11315181 36 18131072654348039969 11524674 6 17132113568034211143 117089 54 17628087689683684342 11719270 70 18342454838102823922 11991303 11 13262689157572900129 12516196 113 18413107268548106280 13533116 47 17846497011158845546 13685833 64 18412265047178562801 13885169 127 18409729552486420625 14118638 360 18130510751586079416 14123256 10 18342175574949530392 14251764 18 17632579353369155897 14675020 138 18263346093523751586 14840074 17 17489585654094631087 14933364 13 18335137600967434229 150020 25 18407762534246594038 15183329 4 18334293145877332673 15301273 46 13039189199489860089 15352257 5 18410011057142819563 15419008 91 18263624282181352965 15510794 2 18260550039838876523 15537594 2 17704067408551772958 15849732 13 18410574011269635949 17492 89 18055356838884733310 18006028 8 17203609294076059393 18335252 98 18334580165694024955 19841028 212 18260827043127456666 20157964 124 18408323281266615378 20281389 69 8790885176808980686 21033648 29 8069448268161180428 21150785 3 17603586339350470929 21267235 1 18341898497549942913 21623969 137 18343869921893413710 22224240 67 11672064146748210533 22956985 138 16412407173790574510 23522609 53 17772779205860705777 23559900 14 18340481291766207729 24771750 20 17755032121915802340 255183 451 17843695361854817662 2838139 119 12540694842714178855 3004659 81 18186517726194467833 3009799 131 17894348877996373137 335352 9 18409443701269994181 4073 2 18114466763654584643 4098825 35 18260264131712475133 4325135 7 18273495672147684508 439807 62 18336544932684919922 6081469 158 17530963554414659734 999808 66 17968106352404491787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.64 24.23 2.29 0.93 11.86 0.87 -0.12 2.87 -2.98 -1.95 0.02 0.21 0.25 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 256 222 99 279 230 272 270 193 114 227 141 252 220 237 164 236 6 241 278 94 260 171 52 214 177 61 247 108 200 167 7 245 201 170 34 107 191 213 161 173 163 231 194 204 66 136 218 268 88 254 139 248 184 258 178 146 271 37 166 253 182 138 70 261 123 276 153 273 51 206 44 109 60 175 74 263 205 112 165 239 234 250 186 64 199 33 135 162 242 211 172 262 269 115 217 140 176 238 221 89 147 132 63 228 83 160 87 151 202 152 127 72 244 180 259 169 8 130 134 251 58 116 150 98 45 232 21 46 102 240 233 79 90 121 157 185 188 267 131 16 226 209 93 86 145 91 50 96 274 208 277 144 198 76 57 117 215 59 183 212 264 125 56 142 124 65 73 155 207 149 126 243 192 48 128 84 154 143 78 129 210 28 159 23 265 224 55 113 14 22 168 82 54 4 110 249 216 189 67 32 255 119 26 18 118 187 275 43 13 36 77 225 196 105 5 257 29 190 97 71 85 235 120 158 68 229 11 42 197 30 9 106 100 156 20 223 203 219 181 3 104 80 49 39 35 31 174 111 27 81 17 148 92 25 19 10 137 47 101 179 15 62 12 38 195 75 266 2 40 103 69 122 24 41 133 53 95 246 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 1.5 10 0.41 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.65 20 -0.15 21 0.09 22 -0.14 23 0.63 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.15 3 -0.65 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 43 0.15 44 0.15 5 -0.57 6 -0.64 7 -0.55 8 -0.01 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 6 8 9 10 rings 6 13 16 17 18 19 20 rings 6 21 22 24 25 27 28 rings 6 8 9 11 12 14 15 rings 28 0 0 0 0 0 0 0 1 2