@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447637 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 19.3414 -28.4803 2.2932 O.2 1 noname -0.2740 2 C1 18.2104 -27.9912 2.0662 C.2 1 noname 0.1034 3 N1 17.1944 -28.7642 1.5173 N.3 1 noname -0.1243 4 C2 18.0173 -26.6293 2.3983 C.2 1 noname 0.0446 5 C3 15.9334 -28.1862 1.2793 C.2 1 noname 0.0014 6 C4 17.4963 -30.1571 1.2133 C.3 1 noname 0.0225 7 C5 19.0443 -25.8353 2.9583 C.2 1 noname -0.0236 8 C6 16.7623 -26.0623 2.1573 C.2 1 noname 0.0049 9 C7 15.7024 -26.8132 1.6004 C.2 1 noname -0.0302 10 C8 14.8474 -28.9081 0.7224 C.2 1 noname -0.0224 11 C9 18.6182 -30.3820 0.1875 C.3 1 noname -0.0366 12 C10 17.9033 -31.0240 2.4164 C.3 1 noname -0.0366 13 C11 18.9442 -25.3552 4.2883 C.2 1 noname 0.0242 14 C12 20.1922 -25.5032 2.2014 C.2 1 noname 0.0050 15 C13 14.4294 -26.2322 1.3564 C.2 1 noname 0.0111 16 C14 13.6104 -28.2911 0.5014 C.2 1 noname 0.0258 17 C15 19.0262 -31.8479 0.3805 C.3 1 noname -0.0517 18 C16 18.5802 -32.2519 1.7945 C.3 1 noname -0.0517 19 N2 19.9312 -24.5892 4.8323 N.2 1 noname -0.2353 20 C17 21.1801 -24.7132 2.8054 C.2 1 noname 0.0188 21 N3 13.4483 -26.9941 0.8225 N.2 1 noname -0.2780 22 C18 14.0324 -24.8382 1.6274 C.3 1 noname 0.0360 23 N4 12.5824 -28.9710 -0.0234 N.3 1 noname -0.1187 24 C19 21.0301 -24.2732 4.1074 C.2 1 noname 0.0901 25 C20 22.3980 -24.2122 2.3765 C.2 1 noname 0.0301 26 N5 22.1160 -23.5502 4.4104 N.3 1 noname 0.0147 27 N6 22.9309 -23.5082 3.3955 N.2 1 noname -0.3001 28 H1 16.6503 -30.6840 0.7904 H 1 noname 0.0476 29 H2 16.6273 -25.0812 2.3954 H 1 noname 0.0638 30 H3 14.9234 -29.8861 0.4644 H 1 noname 0.0673 31 H4 18.2552 -30.2100 -0.8264 H 1 noname 0.0283 32 H5 19.4811 -29.7460 0.3755 H 1 noname 0.0283 33 H6 17.0263 -31.3160 2.9964 H 1 noname 0.0283 34 H7 18.6142 -30.5190 3.0664 H 1 noname 0.0283 35 H8 18.1262 -25.5822 4.8573 H 1 noname 0.0846 36 H9 20.3061 -25.8292 1.2395 H 1 noname 0.0637 37 H10 20.1060 -31.9579 0.2705 H 1 noname 0.0267 38 H11 18.5171 -32.4718 -0.3543 H 1 noname 0.0267 39 H12 19.4371 -32.5568 2.3965 H 1 noname 0.0267 40 H13 17.8662 -33.0738 1.7305 H 1 noname 0.0267 41 H14 13.1864 -24.8391 2.3144 H 1 noname 0.0296 42 H15 13.7223 -24.3732 0.6915 H 1 noname 0.0296 43 H16 14.8243 -24.2351 2.0625 H 1 noname 0.0296 44 H17 12.6843 -29.9059 -0.2593 H 1 noname 0.1257 45 H18 11.7344 -28.5230 -0.1674 H 1 noname 0.1257 46 H19 22.8180 -24.3491 1.4565 H 1 noname 0.0863 47 H20 22.2729 -23.1211 5.2654 H 1 noname 0.1771 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 28 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 29 1 17 9 15 1 18 10 16 2 19 10 30 1 20 11 17 1 21 11 31 1 22 11 32 1 23 12 18 1 24 12 33 1 25 12 34 1 26 13 19 1 27 13 35 1 28 14 20 2 29 14 36 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 18 1 35 17 37 1 36 17 38 1 37 18 39 1 38 18 40 1 39 19 24 2 40 20 25 1 41 20 24 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 26 1 48 25 27 2 49 25 46 1 50 26 27 1 51 26 47 1 @SUBSTRUCTURE 1 noname 1