@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443141 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 23.8787 -23.6997 -3.0846 O.2 1 noname -0.2593 2 C1 23.1617 -23.5957 -4.1076 C.2 1 noname 0.1185 3 N1 21.8307 -23.8506 -4.0725 N.3 1 noname -0.1265 4 C2 23.7666 -23.2597 -5.3225 C.2 1 noname 0.0167 5 C3 21.1927 -24.3386 -2.9826 C.2 1 noname -0.0126 6 N2 23.1346 -23.1276 -6.5044 N.2 1 noname -0.1876 7 N3 25.0835 -23.0627 -5.4914 N.3 1 noname 0.0350 8 C4 20.8127 -23.5256 -1.8876 C.2 1 noname -0.0157 9 C5 20.9157 -25.7184 -2.9585 C.2 1 noname -0.0304 10 C6 24.0785 -22.8496 -7.4182 C.2 1 noname 0.0621 11 C7 25.3135 -22.8196 -6.7853 C.2 1 noname 0.0075 12 C8 21.0577 -22.1626 -1.8525 C.2 1 noname -0.0419 13 C9 20.1757 -24.1215 -0.7816 C.2 1 noname -0.0362 14 C10 20.3037 -26.3024 -1.8375 C.2 1 noname -0.0479 15 C11 26.4714 -22.6166 -7.3292 C.1 1 noname 0.0796 16 C12 20.4636 -21.3536 -2.7444 C.2 1 noname -0.0648 17 C13 21.9306 -21.6536 -0.8055 C.3 1 noname -0.0275 18 C14 19.9407 -25.5084 -0.7345 C.2 1 noname -0.0456 19 N4 27.4993 -22.4375 -7.8061 N.1 1 noname -0.1742 20 C15 20.6076 -19.9166 -2.7473 C.3 1 noname -0.0344 21 C16 22.3715 -20.1966 -1.0125 C.3 1 noname -0.0489 22 C17 19.3366 -26.1023 0.4713 C.3 1 noname 0.0236 23 C18 21.1595 -19.3596 -1.4264 C.3 1 noname -0.0495 24 N5 20.0856 -25.7163 1.6903 N.3 1 noname -0.2944 25 C19 21.3845 -26.4162 1.7964 C.3 1 noname 0.0222 26 C20 19.2776 -25.9753 2.8983 C.3 1 noname 0.0222 27 C21 22.1344 -25.9192 3.0424 C.3 1 noname 0.0595 28 C22 20.0345 -25.4783 4.1393 C.3 1 noname 0.0595 29 O2 21.3154 -26.1012 4.1964 O.3 1 noname -0.3786 30 H1 21.3307 -23.7636 -4.8984 H 1 noname 0.1375 31 H2 25.7574 -23.1176 -4.7954 H 1 noname 0.1552 32 H3 21.1806 -26.3064 -3.7494 H 1 noname 0.0639 33 H4 23.9105 -22.6996 -8.4141 H 1 noname 0.0868 34 H5 19.8977 -23.5455 0.0143 H 1 noname 0.0632 35 H6 20.1327 -27.3093 -1.8225 H 1 noname 0.0626 36 H7 19.8856 -21.7455 -3.4503 H 1 noname 0.0578 37 H8 22.8325 -22.2655 -0.7505 H 1 noname 0.0316 38 H9 21.4095 -21.7185 0.1513 H 1 noname 0.0316 39 H10 19.6316 -19.4646 -2.9263 H 1 noname 0.0310 40 H11 21.2745 -19.6336 -3.5632 H 1 noname 0.0310 41 H12 22.7904 -19.8046 -0.0855 H 1 noname 0.0270 42 H13 23.1304 -20.1516 -1.7954 H 1 noname 0.0270 43 H14 18.3176 -25.7193 0.5414 H 1 noname 0.0481 44 H15 19.2896 -27.1922 0.3964 H 1 noname 0.0481 45 H16 21.4534 -18.3176 -1.5584 H 1 noname 0.0270 46 H17 20.3925 -19.4195 -0.6514 H 1 noname 0.0270 47 H18 21.2284 -27.4931 1.8754 H 1 noname 0.0454 48 H19 21.9984 -26.2092 0.9185 H 1 noname 0.0454 49 H20 18.3296 -25.4413 2.8314 H 1 noname 0.0454 50 H21 19.0795 -27.0442 3.0004 H 1 noname 0.0454 51 H22 23.0593 -26.4832 3.1614 H 1 noname 0.0579 52 H23 22.3733 -24.8612 2.9244 H 1 noname 0.0579 53 H24 19.4685 -25.7272 5.0373 H 1 noname 0.0579 54 H25 20.1544 -24.3953 4.0823 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 31 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 32 1 17 10 11 2 18 10 33 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 34 1 24 14 18 1 25 14 35 1 26 15 19 3 27 16 20 1 28 16 36 1 29 17 21 1 30 17 37 1 31 17 38 1 32 18 22 1 33 20 23 1 34 20 39 1 35 20 40 1 36 21 23 1 37 21 41 1 38 21 42 1 39 22 24 1 40 22 43 1 41 22 44 1 42 23 45 1 43 23 46 1 44 24 25 1 45 24 26 1 46 25 27 1 47 25 47 1 48 25 48 1 49 26 28 1 50 26 49 1 51 26 50 1 52 27 29 1 53 27 51 1 54 27 52 1 55 28 29 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1