104753 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 8 8 8 8 8 7 7 7 7 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 21 21 15 32 15 33 9 37 21 22 22 13 18 19 14 20 29 13 20 16 19 19 34 20 35 36 22 38 39 14 15 16 23 17 21 24 18 25 26 27 28 30 31 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 6 8 14 15 1 1 14 7 16 13 23 2 1 16 9 21 14 24 2 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 0.7397 2.9687 -1.7199 -3.0676 -4.1004 0.7795 1.4636 2.7722 -0.7143 -0.4996 3.5249 -5.2978 1.4914 0.6316 1.8664 -0.7528 2.2252 1.1885 -0.1579 2.6287 -1.821 -4.1492 0.5597 -1.0396 2.1843 3.2375 1.617 0.3231 1.2282 -1.8731 -1.5946 0.8301 3.4238 -1.2145 4.4151 3.3283 -1.3251 -5.2871 -6.1924 2.4235 1.8418 -2.1509 -0.3835 1.5853 0.4008 -1.5998 -0.5403 -1.2922 -0.5615 -2.5564 -0.1556 0.255 -0.4563 1.7255 -0.9417 2.2655 1.6146 -0.4989 -1.5539 0.1295 0.4496 0.1397 -1.8358 3.3576 1.957 1.3909 2.2736 -2.2915 0.3758 1.0421 3.3626 2.678 -1.29 -2.5836 -3.3059 -3.0209 -1.0987 0.3218 -0.8906 -1.2499 1.1426 -0.4921 -1.0899 1.2329 -1.4347 0.0782 0.7265 2.9729 -0.9574 -0.1826 -0.0475 -1.1395 -0.3675 -0.6854 1.0192 1.9366 1.7136 -0.7363 -0.9198 -0.6294 -2.0561 -1.2556 1.0844 1.3088 2.9187 2.0674 -2.1362 -1.987 -0.3562 -0.6582 -1.0537 3.0777 -0.4724 -1.6117 0.9608 0.1907 -0.2119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001993100000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.45 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.586 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18270679886760501727 10948715 1 18192422194035646864 11578080 2 17173259495983717988 12293681 4 18187649093589442585 12730499 353 18057890332528446627 13004483 165 17841704115593983190 13134695 92 17774426188315677972 14142880 1 14955477867576823209 14181834 199 17917715703562689028 14817 1 8426597252538102856 15163728 17 17462030922214341012 15238133 3 16415211027378604723 16945 1 18115312150894663246 17876694 64 16845014489798263794 18186145 218 18260822671071547965 19765921 60 16626850732771222976 20691752 17 17604153618879171565 21503847 285 18335985251655616213 23419403 2 17826834470320118450 23526113 38 17969232156957013254 23557571 272 17680437937704534819 276578 36 16226042284411355841 427121 178 17023180556764997289 5281201 14 18342454816653958941 5337951 7 18186515514544422478 633830 44 18040708161299790949 7495541 125 16988267777587249383 81228 2 17693960504912938718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.54 6.24 2.45 1.9 9.03 0.1 -1.33 0.03 2.49 -2.51 0.29 0.05 0.28 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 834.016 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 22 16 14 24 21 15 2 12 17 10 25 23 4 13 7 3 11 18 19 1 9 20 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 -0.85 11 -0.85 12 -0.8 13 0.62 14 0.37 15 0.56 16 0.37 18 0.37 19 0.55 2 -0.68 20 0.55 21 0.28 22 0.78 29 0.4 3 -0.38 32 0.4 33 0.4 34 0.4 35 0.4 36 0.4 37 0.4 38 0.37 39 0.37 4 -0.43 5 -0.57 6 -0.79 7 -0.82 8 -0.7 9 -0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 5 acceptor 1 7 donor 4 6 9 10 19 cation 4 7 8 11 20 cation 5 6 13 15 17 18 rings 5 7 8 13 14 20 rings 6 6 9 13 14 16 19 rings 22 3 3 0 0 0 0 0 1 6