64112 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 7 28 12 31 9 6 8 9 8 11 7 18 19 12 20 13 10 11 14 15 21 22 23 24 25 16 26 17 27 17 29 30 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 7 1 6 12 20 3 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 -2.4481 -5.1018 -0.171 -0.6189 1.117 -2.0193 -2.902 -0.1114 0.1923 1.5967 1.9993 -4.3752 -1.0486 2.503 3.3281 3.8235 4.2363 -2.0841 -2.3805 -2.8057 -4.5136 -4.7948 -1.945 -1.3313 -0.5477 2.2008 3.6649 -3.0264 4.5307 5.265 -5.0041 1.2984 0.5887 1.8943 -0.3797 -1.83 -0.2286 0.0947 -1.6224 0.7653 0.5475 -0.742 0.2651 -2.8067 1.6136 -0.953 1.3884 0.1065 0.5939 -1.1249 -0.6839 1.0942 -0.6452 -2.6144 -3.0448 -3.6835 2.6203 -1.948 1.4716 2.2124 -0.0689 -0.157 -0.8603 -1.0634 0.9046 0.5724 -0.1605 0.9652 -0.2404 0.1983 0.5869 0.1797 -0.1765 0.1181 0.2089 0.1528 -0.5618 -0.2335 -0.5903 1.6881 1.4765 -1.0045 0.8191 0.5569 -0.3819 1.2383 -0.214 0.4276 -0.8433 -1.6228 -0.256 -0.891 -1.6799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FA7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.9656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17459738238707373709 10608611 8 18267306619762805824 10967382 1 18412553097982214842 11471102 20 18413390925573548172 12236239 1 17418383463313412633 12251169 10 8286195059141606673 12670546 177 18272647965535426215 12730499 353 18261114028979035611 13140716 1 18269843167503027946 13380535 76 18341618126717489370 13583140 156 17313108583043617664 14115302 16 18336277824563679652 14251717 144 18343021068777717502 14911166 2 18341338833620789670 14943859 89 17095245825671891936 14993402 34 17561084713136323173 15196674 1 18339645636858165034 15775835 57 18411699898265118175 15885798 251 10519988179720946855 16945 1 18342190938095027618 18186145 218 18411985736633189269 200 152 17846781788675224048 20645477 56 18262235641860059944 20645477 70 18343305833715552207 20871999 31 18266459991108509550 21637258 2 15051726443749014132 22713019 99 18131637763905002966 231179 274 17822005402345028981 23227448 37 18190746538161838524 2334 1 18053954123755749098 23402539 116 18341888606308624356 23402655 69 18342735191997722245 23493267 7 17821734948312409776 23557571 272 17386022667075646755 23559900 14 18272375317439266240 25 1 18411135822872067991 2748010 2 18127422369721355426 2871803 45 18341047424247820213 3060560 45 18410851040659795990 34934 24 18339921619267737690 353137 74 18341055116423321760 3759504 43 17749677384192001354 4047638 21 18259705596768681856 4072396 5 18336813218154610026 465052 167 9799684930883527877 495365 180 17560228237018627784 4990 188 18060423508001539815 57005193 9 18411981369194787770 58051976 378 18411981342939661429 69090 78 18410855485924553719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.28 7.82 2.13 0.87 4.03 1.06 -0.01 -2.65 -2.56 -0.18 0.14 0.39 -0.14 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 683.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 7 8 6 2 4 3 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 10 0.09 11 0.18 12 0.28 13 0.06 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.68 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.4 4 -0.42 5 -0.63 6 0.3 7 0.28 8 0.45 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 6 10 11 14 15 16 17 rings 6 4 5 8 9 10 11 rings 17 1 0 1 0 0 0 0 1 1