@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443457 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 12.8315 -22.0793 0.9762 S.3 1 noname -0.2065 2 C1 13.9485 -20.7643 0.8962 C.2 1 noname 0.1009 3 C2 14.1315 -23.1433 0.5452 C.2 1 noname 0.0184 4 N1 15.1965 -21.1082 0.5642 N.2 1 noname -0.2247 5 N2 13.5984 -19.4952 1.1593 N.3 1 noname -0.0820 6 C3 13.9524 -24.5543 0.4653 C.2 1 noname 0.0753 7 C4 15.3214 -22.4272 0.3673 C.2 1 noname 0.0523 8 C5 12.2774 -19.1362 1.5243 C.3 1 noname -0.0094 9 N3 15.0294 -25.3272 0.1453 N.2 1 noname -0.2013 10 C6 12.7243 -25.2122 0.7393 C.2 1 noname 0.0393 11 C7 16.6314 -22.9962 0.0303 C.3 1 noname 0.0446 12 C8 15.0163 -26.6832 0.1404 C.2 1 noname 0.0983 13 C9 11.5813 -24.6242 0.9704 C.1 1 noname 0.0775 14 C10 12.7293 -26.6152 0.7514 C.2 1 noname 0.0554 15 N4 13.8573 -27.2962 0.4614 N.2 1 noname -0.2171 16 N5 16.1203 -27.3802 -0.2485 N.3 1 noname 0.0335 17 N6 10.5682 -24.1212 1.1754 N.1 1 noname -0.1798 18 C11 16.3312 -28.7241 -0.1094 C.2 1 noname -0.0124 19 C12 17.2222 -29.3741 -0.9894 C.2 1 noname -0.0395 20 C13 15.6902 -29.4991 0.8795 C.2 1 noname -0.0395 21 C14 17.3602 -30.7750 -0.9634 C.2 1 noname -0.0170 22 C15 15.8572 -30.8881 0.9316 C.2 1 noname -0.0170 23 C16 16.6441 -31.5610 -0.0273 C.2 1 noname -0.0319 24 C17 16.6621 -32.9790 -0.0662 C.2 1 noname 0.0068 25 O1 17.3170 -33.5839 -0.9462 O.2 1 noname -0.2967 26 N7 15.9271 -33.7139 0.8087 N.3 1 noname -0.0761 27 C18 15.8630 -35.1349 0.8108 C.3 1 noname 0.0168 28 C19 17.2150 -35.7528 1.1998 C.3 1 noname -0.0244 29 C20 14.8190 -35.5838 1.8468 C.3 1 noname -0.0244 30 C21 17.0989 -37.2818 1.2489 C.3 1 noname -0.0006 31 C22 14.7459 -37.1158 1.8879 C.3 1 noname -0.0006 32 N8 16.0648 -37.7008 2.2189 N.3 1 noname -0.3061 33 C23 15.9618 -39.1708 2.2180 C.3 1 noname -0.0133 34 H1 14.2794 -18.8081 1.1053 H 1 noname 0.1301 35 H2 11.5713 -19.4251 0.7434 H 1 noname 0.0396 36 H3 12.0003 -19.6221 2.4614 H 1 noname 0.0396 37 H4 12.2303 -18.0551 1.6584 H 1 noname 0.0396 38 H5 16.5584 -23.5292 -0.9175 H 1 noname 0.0296 39 H6 16.9424 -23.6832 0.8193 H 1 noname 0.0296 40 H7 17.3764 -22.2041 -0.0625 H 1 noname 0.0296 41 H8 11.8852 -27.1462 0.9634 H 1 noname 0.0855 42 H9 16.7943 -26.8761 -0.7254 H 1 noname 0.1373 43 H10 17.7122 -28.8420 -1.7124 H 1 noname 0.0639 44 H11 15.0911 -29.0590 1.5766 H 1 noname 0.0639 45 H12 17.9521 -31.2210 -1.6663 H 1 noname 0.0631 46 H13 15.3591 -31.4020 1.6606 H 1 noname 0.0631 47 H14 15.3930 -33.2379 1.4648 H 1 noname 0.1316 48 H15 15.5669 -35.4969 -0.1761 H 1 noname 0.0470 49 H16 17.5169 -35.3838 2.1799 H 1 noname 0.0295 50 H17 17.9749 -35.4838 0.4659 H 1 noname 0.0295 51 H18 15.1019 -35.2148 2.8329 H 1 noname 0.0295 52 H19 13.8349 -35.1908 1.5859 H 1 noname 0.0295 53 H20 16.8609 -37.6528 0.2489 H 1 noname 0.0431 54 H21 18.0669 -37.6848 1.5509 H 1 noname 0.0431 55 H22 14.3999 -37.4767 0.9179 H 1 noname 0.0431 56 H23 14.0189 -37.4038 2.6509 H 1 noname 0.0431 57 H24 15.2147 -39.4907 2.9451 H 1 noname 0.0394 58 H25 15.6707 -39.5257 1.2281 H 1 noname 0.0394 59 H26 16.9218 -39.6117 2.4870 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 35 1 14 8 36 1 15 8 37 1 16 9 12 1 17 10 13 1 18 10 14 2 19 11 38 1 20 11 39 1 21 11 40 1 22 12 15 2 23 12 16 1 24 13 17 3 25 14 15 1 26 14 41 1 27 16 18 1 28 16 42 1 29 18 19 2 30 18 20 1 31 19 21 1 32 19 43 1 33 20 22 2 34 20 44 1 35 21 23 2 36 21 45 1 37 22 23 1 38 22 46 1 39 23 24 1 40 24 25 2 41 24 26 1 42 26 27 1 43 26 47 1 44 27 28 1 45 27 29 1 46 27 48 1 47 28 30 1 48 28 49 1 49 28 50 1 50 29 31 1 51 29 51 1 52 29 52 1 53 30 32 1 54 30 53 1 55 30 54 1 56 31 32 1 57 31 55 1 58 31 56 1 59 32 33 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1