@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442683 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 27.9923 -27.9923 -0.4373 N.2 1 noname -0.2392 2 C1 26.9412 -28.2943 0.3717 C.2 1 noname 0.0624 3 C2 29.0363 -28.8483 -0.5372 C.2 1 noname 0.0170 4 N2 25.8971 -27.4472 0.4847 N.3 1 noname -0.1010 5 C3 26.9332 -29.4983 1.1027 C.2 1 noname -0.0224 6 N3 29.0493 -30.0063 0.1497 N.3 1 noname -0.0870 7 C4 30.2043 -28.7672 -1.2882 C.2 1 noname 0.0586 8 C5 25.8211 -26.2191 -0.2212 C.3 1 noname 0.0137 9 C6 28.0322 -30.3643 0.9688 C.2 1 noname -0.0461 10 N4 30.1343 -30.6703 -0.0921 N.2 1 noname -0.3036 11 C7 30.6393 -27.7172 -2.1462 C.2 1 noname -0.0239 12 C8 30.8683 -29.9502 -0.9601 C.2 1 noname 0.0439 13 C9 24.5280 -25.4791 0.1508 C.3 1 noname 0.0054 14 C10 31.3742 -27.9291 -3.3522 C.2 1 noname -0.0169 15 C11 30.3582 -26.3861 -1.7512 C.2 1 noname -0.0330 16 N5 23.3569 -26.3001 -0.1651 N.3 1 noname -0.3291 17 C12 31.6372 -29.2131 -3.9012 C.2 1 noname -0.0402 18 C13 31.8282 -26.8111 -4.0902 C.2 1 noname -0.0421 19 C14 30.8062 -25.2910 -2.5031 C.2 1 noname -0.0550 20 C15 32.9632 -29.6321 -4.1581 C.2 1 noname -0.0456 21 C16 30.5751 -30.0901 -4.2201 C.2 1 noname -0.0456 22 C17 31.5482 -25.5030 -3.6701 C.2 1 noname -0.0471 23 C18 33.2202 -30.8991 -4.7081 C.2 1 noname -0.0571 24 C19 30.8331 -31.3571 -4.7701 C.2 1 noname -0.0571 25 C20 32.1551 -31.7621 -5.0131 C.2 1 noname -0.0587 26 H1 25.1591 -27.6882 1.0668 H 1 noname 0.1296 27 H2 26.1521 -29.7392 1.7128 H 1 noname 0.0670 28 H3 25.8301 -26.4081 -1.2962 H 1 noname 0.0445 29 H4 26.6741 -25.5891 0.0378 H 1 noname 0.0445 30 H5 28.0622 -31.2462 1.4818 H 1 noname 0.0815 31 H6 31.7842 -30.2312 -1.3111 H 1 noname 0.0864 32 H7 24.5319 -25.2530 1.2179 H 1 noname 0.0438 33 H8 24.4740 -24.5460 -0.4101 H 1 noname 0.0438 34 H9 29.8381 -26.1981 -0.8921 H 1 noname 0.0629 35 H10 22.5329 -25.7260 0.0269 H 1 noname 0.1184 36 H11 23.3759 -26.4650 -1.1730 H 1 noname 0.1184 37 H12 32.3542 -26.9401 -4.9571 H 1 noname 0.0629 38 H13 30.5981 -24.3400 -2.1951 H 1 noname 0.0622 39 H14 33.7492 -29.0180 -3.9391 H 1 noname 0.0629 40 H15 29.6070 -29.8101 -4.0541 H 1 noname 0.0629 41 H16 31.8771 -24.7079 -4.2181 H 1 noname 0.0622 42 H17 34.1811 -31.1930 -4.8841 H 1 noname 0.0622 43 H18 30.0581 -31.9830 -4.9941 H 1 noname 0.0622 44 H19 32.3421 -32.6821 -5.4130 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 26 1 9 5 9 2 10 5 27 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 28 1 17 8 29 1 18 9 30 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 31 1 23 13 16 1 24 13 32 1 25 13 33 1 26 14 17 1 27 14 18 1 28 15 19 2 29 15 34 1 30 16 35 1 31 16 36 1 32 17 20 2 33 17 21 1 34 18 22 2 35 18 37 1 36 19 22 1 37 19 38 1 38 20 23 1 39 20 39 1 40 21 24 2 41 21 40 1 42 22 41 1 43 23 25 2 44 23 42 1 45 24 25 1 46 24 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1