2439209 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 17 17 8 8 8 7 7 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 14 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 23 23 23 24 24 22 25 12 13 16 10 12 14 9 11 16 13 15 33 24 13 26 27 12 28 29 30 31 32 17 18 22 20 34 21 35 20 21 23 36 37 25 39 40 41 25 38 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 -4.388 -6.85 -2.4708 1.5051 -2.0011 -0.3174 -2.825 2.7969 -3.8765 0.8039 -1.567 -1.5103 1.7273 -0.1073 3.8672 -2.9352 4.8473 3.9117 5.9619 5.9022 4.9667 -4.2591 7.0895 -4.9995 -5.2724 1.3589 0.4693 -0.7469 -1.4868 0.7782 0.0399 -0.971 2.8289 4.8104 3.1827 6.6725 5.0045 -5.8425 7.9133 7.4603 6.772 -3.0298 -1.9154 2.1317 0.8653 -1.4082 2.6293 0.0877 1.0268 0.5278 2.3345 0.7714 1.8985 1.3264 3.742 0.1353 -1.004 -0.0343 -0.5487 -1.6092 -0.9128 -1.4273 -1.6867 -2.5491 -0.099 -1.2523 3.2595 1.9445 0.069 1.1804 3.5432 4.658 3.8729 1.4967 0.5036 -0.4616 -1.0448 -1.9636 0.2551 -2.0195 -2.9927 -3.3758 -1.4031 0.4643 -1.0462 -1.2291 -0.9527 -0.3411 0.6133 0.7254 1.3808 0.5423 0.7086 -0.3075 -0.1141 -1.2641 0.4746 -0.259 1.4385 -0.7288 -0.0152 1.1917 -0.9755 -0.3274 -0.279 1.2826 0.4207 0.7378 1.506 0.5332 1.7208 -1.8743 -0.6846 -1.9208 1.6278 2.3817 -1.5206 1.947 -1.9202 1.8988 -0.7677 0.6513 -0.9235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0025382900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18412830209256380686 10622 236 17912915373578456991 10753850 27 18334012813119310123 11796584 16 17832702371643650306 11809386 21 17969215643065827200 11991303 11 17316469609986439613 12107183 9 18271539606676395505 12166972 35 17530969106884538958 12422481 6 17989213641797837375 12633257 1 15913044377946317540 12760667 363 18260833691593619657 13533116 47 18198625630434629873 13551218 46 18343585157135180399 13690498 29 18187649055467487188 13757389 114 17680427745436483884 14114206 34 16950557749162781317 14216079 64 18411136948596858107 14251751 18 18412263926170921576 14251764 30 17895484721063710475 14257110 125 9439409029303667303 14347329 18 8502368923982899126 14347332 77 18188206490698425602 14420673 8 18411142428985703475 14556957 393 16661225645712237974 14950920 106 17203605982597933890 15042514 8 18337671923514046829 16110190 28 18202001062243451174 16120349 21 18341620283038719201 17492 89 18051132789899171395 17780758 139 17917993841107341280 1813 80 18260552250697579221 193927 3 18113341916136016048 1979834 28 17131567101405609942 20028762 73 18343302587010952894 20403669 9 18410857672279224210 21365058 113 17240770639932786189 229767 44 17988921201643571966 23522609 53 18050041919434715960 270888 7 9727638288800987395 2748736 6 9871747979614454386 2838139 119 7997973470698555160 3004659 81 17894915135411813268 3014063 24 18271520987729175743 312425 54 17775289356541333258 3388396 114 16734703877640819028 351380 3 18260831492612783026 463206 1 18261393402910215035 484985 159 18269835316065641633 5104073 3 17701831110040144995 559249 180 18412547600824950763 56633871 153 18343584066387820695 59682541 52 13479120286285136472 6058803 2 17982467185296485889 636775 8 18057615257887126702 6700243 42 17910987676666188756 7288768 16 11095885981838970669 7970288 3 18334013912584166762 8863177 126 18272929389632139090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.7 17.35 3.52 1.32 8.45 1.65 0.02 -18.67 3.4 -0.93 -1.66 -0.11 0.06 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 991.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 24 222 269 154 259 98 26 67 75 223 109 60 34 255 18 198 134 215 228 271 235 101 174 257 194 175 265 180 161 49 93 15 208 176 139 22 253 251 58 137 188 39 157 163 205 127 105 233 53 153 186 25 59 263 7 212 132 261 116 120 162 121 173 196 165 230 81 50 122 123 226 145 140 107 79 112 113 217 142 266 224 203 245 272 199 114 88 32 6 13 268 136 250 246 85 158 191 46 241 138 90 152 3 225 92 11 178 273 206 118 28 155 41 57 156 128 94 117 247 216 183 42 83 170 87 23 135 264 131 80 129 185 236 82 33 260 187 243 55 71 177 237 267 239 249 146 211 141 78 218 252 148 232 51 234 168 182 106 160 166 62 56 45 220 149 72 143 44 108 210 103 21 219 110 5 214 54 150 115 95 204 74 66 256 231 248 242 147 29 70 130 270 52 65 240 68 172 238 14 47 169 200 96 262 99 100 229 16 167 73 207 159 38 19 4 133 197 17 254 193 179 91 84 102 125 189 76 244 209 190 9 77 86 31 181 221 36 192 40 119 227 48 37 20 111 171 258 97 43 184 201 30 195 10 126 12 35 64 144 89 124 63 69 61 164 202 213 104 2 151 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.14 10 0.36 11 0.36 12 0.57 13 0.57 14 0.3 15 0.12 16 0.62 17 -0.15 18 -0.15 19 -0.14 2 -0.14 20 -0.15 21 -0.15 22 0.15 23 0.14 24 0.38 25 0.15 3 -0.57 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 4 -0.57 5 -0.57 6 -0.66 7 -0.3 8 -0.55 9 -0.51 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 6 15 17 18 19 20 21 rings 6 7 9 16 22 24 25 rings 25 0 0 0 0 0 0 0 1 2