66489895 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 8 7 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 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 20 13 33 12 4 9 12 6 10 6 7 21 22 11 8 23 24 9 14 16 13 15 17 25 18 18 19 26 17 27 20 28 29 30 20 31 32 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 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 -3.8926 0.5999 0.123 -0.9047 0.5695 -0.6952 1.4748 2.1948 1.5155 -2.2446 -1.7632 -0.2027 -2.5677 3.5737 -3.2879 2.2594 -3.0434 -1.6181 4.2852 3.6245 0.2896 1.0926 0.9294 2.1889 -1.5966 4.1014 -4.3093 1.7758 -3.8493 -1.85 5.3463 4.1644 -3.9588 -1.8529 -2.8637 -0.6291 0.3906 2.5296 1.7932 1.7691 0.7498 -0.337 -0.0654 2.6586 -1.9774 -1.4874 0.9219 0.8313 -1.2244 2.1853 -2.375 0.0281 -1.0453 3.4565 2.8272 1.2954 2.4639 3.7333 1.7688 0.4864 -2.0667 2.8702 -3.4257 0.1765 -1.7441 -2.8137 -0.0987 0.7269 0.1788 0.0299 0.3714 -0.0023 1.3165 0.4966 -0.0646 -0.1286 -0.3411 0.422 0.0281 0.2624 -0.4326 -0.875 -0.5652 0.3137 -0.5313 -1.1071 0.8912 -0.5472 2.1416 1.7754 -0.3997 0.6955 -0.5764 -1.3666 -0.8082 0.4545 -0.7055 -1.739 0.0386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F68E2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.496 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18046354036901394517 10411042 1 17760087715156191314 10498660 4 18334007276980506925 10608611 8 18341328980886821152 10693767 8 17986085475941429111 10759866 29 18041284275328012946 10967382 1 18266172829795383529 1100329 8 17688306789973432667 11578080 2 16341989183043159355 11680986 33 17833835254302114083 116883 192 18267302212910088805 12403259 226 18268991049711617882 12716301 132 18337375111240115088 13140716 1 18339918229831874113 14251745 187 18341887502533807632 14363568 33 17110746998277515696 14790565 3 18052550871788443449 15196674 1 18411982477069535692 16752209 62 18334286595651454803 16945 1 18265609875420407433 17357779 13 18339631365024485439 18186145 218 18270408187382505734 19049666 15 18342174466610363976 19141452 34 18059298785517649039 19591789 44 18266746775065438819 20510252 161 18411702114199191633 20871999 31 18409738369558193108 20905425 154 18339923701641580798 22182313 1 18265880531849305069 22721475 48 18340492286607652264 22802520 49 18272370862682376480 2334 1 18193833967065814681 23402539 116 18410287004696612814 23419403 2 17560506404559329976 23493267 7 17531818952005194145 23526113 38 18059848425024288352 23557571 272 18341343261916694908 23559900 14 18270399387685690726 25 1 18267303119042725685 2748010 2 18265886042076003001 2871803 45 18410846677342145359 335352 9 18122343471808803654 7364860 26 17906165149013407102 81228 2 18335145344424126105 8809292 202 18411984654486059960 9709674 26 18342740715288585886 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.87 6.28 3.2 0.9 2.2 0.17 -0.02 0.21 1.63 -1.81 -0.42 0.43 -0.06 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 0.03 11 -0.15 12 0.62 13 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.45 4 0.12 5 0.14 6 -0.14 7 0.14 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 6 3 4 10 12 13 18 rings 6 4 6 10 11 15 17 rings 6 8 9 14 16 19 20 rings 7 3 4 5 6 7 8 9 rings 20 0 0 0 0 0 0 0 1 3