@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442148 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 8.9371 -0.0900 2.3418 S.3 1 noname -0.1904 2 C1 8.5261 1.2570 3.3619 C.2 1 noname 0.1006 3 C2 9.5270 1.0769 1.2139 C.2 1 noname 0.0127 4 N1 8.8210 2.4720 2.8669 N.2 1 noname -0.2229 5 N2 7.9541 1.1560 4.5808 N.3 1 noname 0.0528 6 C3 9.3850 2.3889 1.6570 C.2 1 noname 0.0170 7 C4 10.1040 0.8020 -0.0339 C.2 1 noname -0.0220 8 C5 7.6040 0.0031 5.1979 C.2 1 noname 0.0378 9 C6 9.8139 3.4620 0.8620 C.2 1 noname -0.0141 10 C7 10.5449 1.8680 -0.8498 C.2 1 noname -0.0464 11 N3 7.7830 -1.2147 4.6299 N.2 1 noname -0.2461 12 C8 7.0320 0.0771 6.4769 C.2 1 noname -0.0305 13 C9 10.3979 3.2080 -0.3978 C.2 1 noname -0.0434 14 C10 11.1538 1.5631 -2.1577 C.3 1 noname -0.0002 15 C11 7.4319 -2.3656 5.2489 C.2 1 noname 0.0804 16 C12 6.6789 -1.1217 7.1189 C.2 1 noname 0.0128 17 C13 10.8328 4.3730 -1.1928 C.3 1 noname 0.0003 18 N4 6.8879 -2.3025 6.4850 N.2 1 noname -0.2659 19 N5 7.6149 -3.5675 4.6700 N.3 1 noname -0.0675 20 C14 6.0779 -1.1226 8.4649 C.3 1 noname 0.0635 21 C15 8.1698 -3.7375 3.3721 C.3 1 noname 0.0144 22 C16 6.9608 -1.7576 9.4669 C.2 1 noname -0.0535 23 C17 7.1908 -3.2645 2.2782 C.3 1 noname -0.0348 24 C18 8.4857 -5.2294 3.1652 C.3 1 noname -0.0348 25 C19 8.1778 -1.1455 9.8349 C.2 1 noname -0.0570 26 C20 6.5928 -2.9735 10.0799 C.2 1 noname -0.0570 27 C21 7.7907 -3.4944 0.8823 C.3 1 noname -0.0255 28 C22 9.0917 -5.4633 1.7722 C.3 1 noname -0.0255 29 C23 9.0157 -1.7425 10.7929 C.2 1 noname -0.0613 30 C24 7.4307 -3.5714 11.0369 C.2 1 noname -0.0613 31 C25 8.1256 -4.9793 0.6803 C.3 1 noname 0.0542 32 C26 8.6416 -2.9564 11.3930 C.2 1 noname -0.0629 33 O1 8.7286 -5.1552 -0.5935 O.3 1 noname -0.3930 34 H1 7.7830 1.9850 5.0539 H 1 noname 0.1381 35 H2 10.2019 -0.1648 -0.3438 H 1 noname 0.0641 36 H3 9.7029 4.4190 1.1980 H 1 noname 0.0648 37 H4 6.8820 0.9782 6.9329 H 1 noname 0.0675 38 H5 11.1838 0.4882 -2.3427 H 1 noname 0.0280 39 H6 10.5718 2.0331 -2.9507 H 1 noname 0.0280 40 H7 12.1748 1.9471 -2.1837 H 1 noname 0.0280 41 H8 11.2677 4.0811 -2.1477 H 1 noname 0.0280 42 H9 9.9758 5.0190 -1.3897 H 1 noname 0.0280 43 H10 11.5797 4.9360 -0.6317 H 1 noname 0.0280 44 H11 7.3728 -4.3565 5.1770 H 1 noname 0.1315 45 H12 5.1269 -1.6546 8.4029 H 1 noname 0.0381 46 H13 5.8629 -0.1016 8.7909 H 1 noname 0.0381 47 H14 9.1017 -3.1735 3.2952 H 1 noname 0.0469 48 H15 6.2538 -3.8164 2.3632 H 1 noname 0.0283 49 H16 6.9847 -2.2015 2.3972 H 1 noname 0.0283 50 H17 7.5717 -5.8164 3.2642 H 1 noname 0.0283 51 H18 9.2007 -5.5554 3.9222 H 1 noname 0.0283 52 H19 8.4567 -0.2625 9.4050 H 1 noname 0.0625 53 H20 5.7148 -3.4275 9.8270 H 1 noname 0.0625 54 H21 7.0697 -3.1824 0.1263 H 1 noname 0.0293 55 H22 8.6976 -2.8984 0.7753 H 1 noname 0.0293 56 H23 10.0336 -4.9203 1.6923 H 1 noname 0.0293 57 H24 9.2827 -6.5282 1.6393 H 1 noname 0.0293 58 H25 9.8956 -1.2944 11.0520 H 1 noname 0.0622 59 H26 7.1577 -4.4523 11.4740 H 1 noname 0.0622 60 H27 7.2066 -5.5662 0.7224 H 1 noname 0.0600 61 H28 9.2506 -3.3903 12.0880 H 1 noname 0.0622 62 H29 8.9615 -6.0832 -0.8064 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 34 1 10 6 9 1 11 7 10 2 12 7 35 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 36 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 37 1 22 13 17 1 23 14 38 1 24 14 39 1 25 14 40 1 26 15 18 2 27 15 19 1 28 16 20 1 29 16 18 1 30 17 41 1 31 17 42 1 32 17 43 1 33 19 21 1 34 19 44 1 35 20 22 1 36 20 45 1 37 20 46 1 38 21 23 1 39 21 24 1 40 21 47 1 41 22 25 2 42 22 26 1 43 23 27 1 44 23 48 1 45 23 49 1 46 24 28 1 47 24 50 1 48 24 51 1 49 25 29 1 50 25 52 1 51 26 30 2 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 31 1 57 28 56 1 58 28 57 1 59 29 32 2 60 29 58 1 61 30 32 1 62 30 59 1 63 31 33 1 64 31 60 1 65 32 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1