@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442831 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 9.5974 -10.5785 -4.4353 O.2 1 noname -0.2583 2 C1 10.0884 -10.2555 -3.3613 C.2 1 noname 0.0879 3 O2 9.6794 -10.8654 -2.2463 O.3 1 noname -0.2074 4 C2 11.0733 -9.2834 -3.2903 C.2 1 noname 0.0015 5 C3 8.7603 -11.9563 -2.3082 C.3 1 noname 0.0596 6 C4 11.5703 -8.8584 -2.0382 C.2 1 noname 0.0087 7 C5 11.6123 -8.6983 -4.4572 C.2 1 noname -0.0038 8 C6 8.5093 -12.4693 -0.8831 C.3 1 noname -0.0172 9 C7 12.5912 -7.8883 -1.9332 C.2 1 noname -0.0212 10 C8 12.6183 -7.7223 -4.3732 C.2 1 noname -0.0380 11 C9 7.6012 -13.7012 -0.8521 C.3 1 noname -0.0482 12 C10 9.7912 -12.9592 -0.2041 C.3 1 noname -0.0482 13 C11 13.0652 -7.4743 -0.6601 C.2 1 noname -0.0156 14 C12 13.1042 -7.3193 -3.1191 C.2 1 noname -0.0207 15 C13 7.9222 -14.3932 0.4789 C.3 1 noname -0.0529 16 C14 9.2942 -13.8652 0.9269 C.3 1 noname -0.0529 17 C15 13.5461 -8.3852 0.3198 C.2 1 noname -0.0129 18 C16 13.0172 -6.0953 -0.3451 C.2 1 noname 0.0035 19 C17 13.9301 -7.8972 1.5848 C.2 1 noname -0.0322 20 C18 13.7081 -9.8382 0.0858 C.3 1 noname 0.0185 21 C19 13.4101 -5.6042 0.9189 C.2 1 noname -0.0051 22 C20 13.8651 -6.5281 1.8809 C.2 1 noname -0.0090 23 N1 12.6540 -10.5812 0.7789 N.3 1 noname -0.3264 24 C21 13.3471 -4.2222 1.2179 C.2 1 noname 0.0853 25 O3 14.1210 -3.7611 2.0880 O.2 1 noname -0.2775 26 N2 12.4460 -3.4351 0.5630 N.3 1 noname -0.1369 27 C22 12.2110 -2.0961 0.6770 C.2 1 noname -0.0021 28 C23 12.8899 -1.2040 1.5381 C.2 1 noname -0.0020 29 C24 11.1929 -1.5850 -0.1518 C.2 1 noname -0.0020 30 C25 12.5389 0.1549 1.5471 C.2 1 noname 0.0044 31 C26 10.8759 -0.2180 -0.1088 C.2 1 noname 0.0044 32 N3 11.5528 0.6010 0.7312 N.2 1 noname -0.2556 33 H1 7.8173 -11.6223 -2.7441 H 1 noname 0.0576 34 H2 9.1782 -12.7573 -2.9192 H 1 noname 0.0576 35 H3 11.1813 -9.2653 -1.1842 H 1 noname 0.0637 36 H4 11.2743 -8.9833 -5.3772 H 1 noname 0.0631 37 H5 8.0642 -11.6763 -0.2801 H 1 noname 0.0326 38 H6 12.9982 -7.3083 -5.2241 H 1 noname 0.0623 39 H7 7.8502 -14.3702 -1.6771 H 1 noname 0.0270 40 H8 6.5502 -13.4162 -0.9061 H 1 noname 0.0270 41 H9 10.3872 -13.5432 -0.9071 H 1 noname 0.0270 42 H10 10.3772 -12.1252 0.1818 H 1 noname 0.0270 43 H11 13.8382 -6.6112 -3.0771 H 1 noname 0.0629 44 H12 7.1691 -14.1351 1.2239 H 1 noname 0.0267 45 H13 7.9511 -15.4751 0.3449 H 1 noname 0.0267 46 H14 9.1812 -13.2801 1.8409 H 1 noname 0.0267 47 H15 9.9931 -14.6851 1.0969 H 1 noname 0.0267 48 H16 12.6771 -5.4362 -1.0500 H 1 noname 0.0637 49 H17 14.2731 -8.5431 2.2969 H 1 noname 0.0626 50 H18 13.6720 -10.0851 -0.9740 H 1 noname 0.0476 51 H19 14.6790 -10.1642 0.4619 H 1 noname 0.0476 52 H20 14.1540 -6.2081 2.8079 H 1 noname 0.0630 53 H21 12.7630 -10.3911 1.7779 H 1 noname 0.1187 54 H22 12.8530 -11.5741 0.6429 H 1 noname 0.1187 55 H23 11.8880 -3.8971 -0.0799 H 1 noname 0.1374 56 H24 13.6329 -1.5220 2.1571 H 1 noname 0.0655 57 H25 10.6829 -2.2010 -0.7858 H 1 noname 0.0655 58 H26 13.0238 0.8049 2.1652 H 1 noname 0.0839 59 H27 10.1398 0.1580 -0.7077 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 33 1 9 5 34 1 10 6 9 1 11 6 35 1 12 7 10 2 13 7 36 1 14 8 11 1 15 8 12 1 16 8 37 1 17 9 13 1 18 9 14 2 19 10 14 1 20 10 38 1 21 11 15 1 22 11 39 1 23 11 40 1 24 12 16 1 25 12 41 1 26 12 42 1 27 13 17 2 28 13 18 1 29 14 43 1 30 15 16 1 31 15 44 1 32 15 45 1 33 16 46 1 34 16 47 1 35 17 19 1 36 17 20 1 37 18 21 2 38 18 48 1 39 19 22 2 40 19 49 1 41 20 23 1 42 20 50 1 43 20 51 1 44 21 24 1 45 21 22 1 46 22 52 1 47 23 53 1 48 23 54 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 55 1 53 27 28 2 54 27 29 1 55 28 30 1 56 28 56 1 57 29 31 2 58 29 57 1 59 30 32 2 60 30 58 1 61 31 32 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1