4131598 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 12 20 7 11 12 10 13 20 16 17 50 8 37 38 9 39 40 14 17 12 41 42 18 43 44 15 45 46 16 21 19 47 48 22 49 25 26 27 51 52 24 23 53 28 54 28 55 31 32 29 59 30 60 56 57 58 61 33 62 33 63 34 64 35 65 66 36 67 36 68 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -3.6175 2.4723 0.4031 1.4498 0.921 -3.2112 0.4302 -0.8933 -1.9478 0.6637 2.2858 1.616 1.9041 -2.8976 1.2611 -3.6779 -2.1657 3.4834 2.277 0.2473 -3.1693 -4.7203 -4.209 -0.7032 4.6752 3.4043 1.5997 -4.9713 5.7879 4.5169 -2.0476 -0.2602 5.7088 -2.9487 -1.1614 -2.5056 0.2638 0.7969 -0.7236 -1.276 0.8299 -0.3698 1.6845 2.6221 2.3866 2.6811 0.4888 0.745 -1.6714 -3.5866 2.8124 3.0221 -2.585 -5.3143 -4.4228 1.0772 2.3428 0.8727 4.7527 2.4895 -5.7741 6.7161 4.4566 -2.4028 0.7835 6.5754 -3.9929 -0.802 -1.2997 -1.2045 -4.7006 0.8422 -2.5875 4.1863 1.6141 1.6643 2.476 -1.1782 1.6065 -0.533 -3.0159 1.9994 -3.32 3.0922 3.824 2.1981 -3.7924 -3.4799 0.7392 2.9874 0.6192 -2.9432 1.4766 3.4695 -4.1452 1.7275 2.0265 4.0194 -2.7891 -2.5891 3.2978 -2.2808 -2.0807 -1.9266 1.2107 2.6316 2.092 0.6546 -0.7472 -0.9812 2.3841 0.9393 -3.9253 -2.2486 -4.0884 -2.4265 4.5585 5.1215 -4.6722 -3.0075 -0.1349 3.8495 -0.3504 -3.2783 -4.4781 -4.952 0.4861 4.0525 1.6116 1.465 5.0108 -3.0605 -2.7101 3.7263 -2.1647 -1.8096 4.337 1.1221 0.3274 0.7387 -0.5324 -0.5321 0.0392 0.8005 0.1048 -0.4509 1.6613 0.5405 -1.5387 -0.8416 -2.8877 -1.2252 0.2741 0.9757 -3.9302 0.3253 -1.4103 -2.1529 -2.3396 1.312 0.9074 0.4075 -5.2453 -2.7038 0.2709 -0.229 0.9732 2.5864 -0.2973 1.9085 3.5218 3.1829 -0.9635 -0.129 1.7976 0.985 -1.4439 -0.1734 2.1476 2.4649 -1.1618 -1.632 -2.7548 -3.2603 0.8947 -0.6083 -3.555 -4.1037 -1.1388 -2.437 -2.7815 -5.6621 -5.9767 -5.1084 1.3472 0.4644 -3.4276 0.2183 -0.6684 -0.0176 2.864 -0.7921 1.6299 4.5112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F0B0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17540256449934215198 11093857 51 17269991174494059335 11297750 10 17903400019003829202 11991303 11 17895463821615710660 12156800 1 17386307465697914711 12788726 201 17680688617285464793 14674994 50 17339556411794708335 14856354 85 17395023492926130594 15276724 80 17830179357119089992 15439362 3 18116703037752864296 15484559 13 18190715605808015828 15775530 1 18340223915950610574 16114785 44 17832118886781485672 161222 619 18335148622101754153 16993438 75 18116423937465417409 18603816 31 15696346026008794796 20587220 46 16842718740296148895 23559900 14 16983184520225220445 25223398 141 17169007590024358259 3493558 16 15723047815210597309 4058900 60 18042389254070258245 4409770 3 18117832420292017593 463206 1 17179960736203507009 5080951 261 17628912632931356192 513202 73 18115594893282093208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 716.05 9.51 7.63 4.61 8.63 2.24 2.38 -13.33 1.06 0.44 5.24 -3.86 7.19 7.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1520.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 11 8 262 254 157 199 56 266 183 30 252 229 184 200 243 74 99 131 158 160 24 17 87 119 268 165 52 191 256 241 195 180 139 211 261 93 263 116 221 49 242 100 127 166 255 113 77 18 201 185 57 130 22 2 169 43 129 31 151 163 227 67 86 161 96 217 120 174 249 92 90 36 155 64 233 144 75 177 244 251 88 170 237 76 85 223 102 234 46 210 162 23 28 122 176 132 235 97 238 62 182 228 12 98 50 111 106 213 224 114 71 189 47 209 42 7 154 81 79 124 152 194 142 126 26 58 260 101 34 145 150 198 204 250 107 156 117 125 222 128 181 118 33 9 265 13 73 51 32 95 247 136 133 149 48 188 214 206 172 232 143 231 140 59 80 203 197 245 39 248 216 141 14 230 218 38 153 258 236 53 123 159 37 70 20 208 68 35 103 29 148 91 219 226 10 82 253 202 3 138 104 108 267 186 78 190 72 55 205 171 41 121 61 19 225 259 264 178 193 6 66 110 207 269 212 105 83 84 15 240 146 257 173 25 54 21 239 65 134 89 175 27 164 220 45 4 16 40 5 192 69 94 115 196 246 215 60 168 179 147 44 112 137 187 135 109 63 167 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.18 10 0.36 11 0.44 12 0.57 13 0.3 16 -0.15 17 -0.3 18 -0.14 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.18 4 -0.66 49 0.15 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.3 8 0.18 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 6 cation 1 6 donor 5 6 9 14 16 17 rings 6 14 16 21 22 23 28 rings 6 18 25 26 29 30 33 rings 6 24 31 32 34 35 36 rings 36 0 0 0 0 0 0 0 1 1