13929361 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 8 7 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 2 2 2 3 3 3 3 4 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 5 4 10 12 5 7 8 9 5 6 11 13 17 18 19 20 21 22 23 24 25 11 14 26 15 27 28 29 30 16 31 16 32 33 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 -1.7878 1.0038 -2.396 -0.1921 -1.4337 0.0224 -1.8613 -2.6559 -3.7367 1.9842 1.3945 1.2633 -0.9864 3.308 2.5125 3.5612 -0.9095 -2.5649 -1.7032 -1.7297 -3.3668 -3.065 -3.5924 -4.4548 -4.1929 1.9002 0.4473 -1.6251 -0.5115 -1.622 4.1003 2.7623 4.5615 -0.2222 -0.1621 -0.6778 0.5059 -0.114 1.8408 -0.4875 -2.1655 0.0819 0.7583 2.0014 -1.5218 2.92 0.2671 -1.9795 -1.0451 -1.0104 -0.8879 0.5692 -2.7454 -2.5841 -2.3261 1.1562 -0.2787 -0.0384 2.9218 -2.1728 2.8401 3.9064 2.8737 0.9531 -3.0258 -1.4398 1.8736 0.1841 -0.4166 0.32 0.6816 0.0518 -1.8447 -0.1438 -0.3214 -0.1736 -0.2596 0.3583 0.08 -0.3663 0.1756 -0.1991 -1.9886 -2.5841 -2.0847 -0.2141 -0.8649 0.86 -0.4816 -1.0663 0.6678 -0.5192 0.6441 0.9656 0.1033 -0.8098 -0.6458 0.3023 -0.3407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D48B9100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.2731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18122064462190754264 11206711 2 18262527996210276420 11578080 2 17559368367133437929 12553582 1 18411423886397312450 13299463 15 17603863373420441150 13764800 53 7997385253067624212 14115302 16 18040726856738620279 16945 1 18408895048529445584 18534176 82 16515688891606005323 200 152 18408880716181510726 20201158 50 18187081762790309314 20361792 2 18272644675294935175 20525323 117 18265052440579391216 20645477 70 18270677692306819255 20871998 184 18054793875297193820 21501502 16 18191871115635400472 22112679 90 17774459268275169625 221490 88 18047476904524337571 22802520 49 17749106733646794957 23114952 82 17749391507190050940 2334 1 17833278897302469784 23388829 49 18411420618148687764 23402539 116 18410288121557012150 23419403 2 17250272550505571392 23557571 272 18059009455129688602 23559900 14 18339913841129840152 23598291 2 18129673035647759365 25 1 18040427759732672315 2748010 2 17832441060942016072 34934 24 18412821399867045104 63268167 104 18268996555870000512 6338986 31 18337942407658410282 69090 78 17979353058200590177 7364860 26 18126561460268937001 77492 1 17846228798961789915 81228 2 18189335675897144704 90525 40 18128257783261487391 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.42 5.37 2.52 1.07 0.49 1.05 -0.04 -2.37 -0.78 0.03 0.04 -0.71 -0.15 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 679.176 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 -0.2 11 -0.15 12 -0.18 13 0.18 14 -0.11 15 -0.15 16 -0.15 2 0.33 26 0.15 27 0.15 3 0.06 31 0.15 32 0.15 33 0.15 4 -0.24 5 0.59 6 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 4 3 7 8 9 hydrophobe 5 2 4 6 10 11 rings 6 2 10 12 14 15 16 rings 16 0 0 0 0 0 0 0 1 1