3242282 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 17 17 18 19 19 19 11 18 9 10 11 12 15 32 6 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 12 13 14 16 15 18 17 33 34 35 36 37 38 19 39 40 41 2 2 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 1 1 2 1 1 1 1 1 1 1 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 -1.2458 4.4263 -1.9412 0.6034 -3.7662 -4.0685 -2.2738 -4.1916 -1.7124 -3.2978 -0.9981 0.308 1.4308 2.4444 1.9056 1.5608 2.4925 3.7938 4.5295 -4.3569 -4.0828 -3.3016 -5.0122 -2.1107 -1.7048 -3.9923 -5.2324 -2.1677 -0.6437 -3.2526 -3.7338 -0.0403 1.9875 2.185 0.5872 1.8422 3.455 2.6539 4.2667 4.2969 5.6082 -1.7863 1.1124 -0.7532 0.8081 1.5801 1.1132 1.5297 -0.3996 0.1237 -1.2762 -1.0409 -0.4096 -0.8753 0.1002 1.13 -2.154 2.3983 0.0663 -1.2669 1.0191 2.6278 1.5028 1.568 2.0929 2.0486 -0.6173 -0.701 -0.3472 0.1979 -2.2803 -1.3965 1.3815 -1.9972 -2.8611 -2.633 2.902 2.221 3.0828 -1.7066 -1.9491 -1.0819 1.5994 -0.7228 -0.355 1.0797 -0.9713 0.4527 -1.3137 0.6492 -1.5102 -0.2221 0.6503 0.5316 -0.1093 0.059 0.7982 -0.8395 1.2726 -0.4301 -0.6188 -1.7042 -1.0524 1.1344 0.78 -2.2408 -0.5327 1.7065 0.4759 -2.3895 -1.7275 0.2164 -1.2205 1.6081 -1.8347 -0.2857 -0.9888 1.9957 1.7632 0.4337 -1.5826 0.2024 -0.6001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031792A00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18335699481379007827 10498660 4 17749097851781073253 10608611 8 18411411843319414641 11471102 20 18273496762699988914 11715629 250 18340474664652196889 12011746 2 18261105254445479949 12236239 1 16128379267954808587 12730499 353 18411420596805733139 13134695 92 17203602688527004592 13464514 151 18337672997097011154 13764800 53 17822845382548629125 15219456 202 18412257346048792055 16945 1 18201142265883176810 18186145 218 18272925046459860377 19862831 5 16272207491974791279 200 152 17131834244092128090 20645477 56 17968097555593810308 20645477 70 18060147518278724158 221357 26 18272365348308735613 22802520 49 18340197505869828733 23175994 123 18200883876619445822 232386 152 14045738257208618142 23402539 116 17968092019032871326 23526113 38 18339370668825902298 23557571 272 17824551987424127131 23559900 14 18338233770314701970 25 1 18341048536364547514 2748010 2 18198338653383234352 3323516 105 18413108350895266743 5281201 14 18412546539308860020 6049 1 18339070579434270757 6287921 2 18193277618161110333 6442390 28 18113344094032685931 7399639 24 17766273563225591002 74978 22 15625643021025167757 81228 2 17607802004687030579 9882013 296 11746940875640695724 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 8.5 2.12 1.32 0.53 0.31 -0.03 1.32 -1.46 0.59 0.22 -0.45 0.18 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 765.599 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 48 16 53 32 9 50 46 28 61 60 35 55 57 45 38 44 15 2 18 27 24 49 59 21 20 58 42 36 7 17 51 12 30 6 26 25 47 13 56 41 37 5 43 34 52 22 54 33 14 39 10 1 40 31 29 4 19 11 23 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.3 11 0.71 12 -0.24 13 -0.18 14 -0.09 15 -0.33 16 0.18 17 0.18 18 0.6 19 0.06 2 -0.57 3 -0.66 32 0.27 4 0.03 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 5 4 12 13 14 15 rings 7 3 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 20