@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442675 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 19.9078 -28.2697 -0.5249 N.2 1 noname -0.2395 2 C1 18.8068 -28.5116 0.2310 C.2 1 noname 0.0624 3 C2 20.8387 -29.2315 -0.7119 C.2 1 noname 0.0144 4 N2 17.8888 -27.5386 0.4120 N.3 1 noname -0.1010 5 C3 18.6257 -29.7755 0.8260 C.2 1 noname -0.0224 6 N3 20.6837 -30.4494 -0.1589 N.3 1 noname -0.0883 7 C4 22.0266 -29.2155 -1.4388 C.2 1 noname 0.0582 8 C5 18.0258 -26.2496 -0.1688 C.3 1 noname 0.0137 9 C6 19.6086 -30.7574 0.6080 C.2 1 noname -0.0462 10 N4 21.6745 -31.2213 -0.4728 N.2 1 noname -0.3036 11 C7 22.6045 -28.1565 -2.1957 C.2 1 noname -0.0314 12 C8 22.5115 -30.5114 -1.2528 C.2 1 noname 0.0437 13 C9 16.8388 -25.3626 0.2231 C.3 1 noname 0.0054 14 C10 22.1295 -26.8276 -2.0857 C.2 1 noname -0.0222 15 C11 23.6724 -28.3995 -3.0866 C.2 1 noname -0.0349 16 N5 17.0007 -24.0347 -0.3697 N.3 1 noname -0.3291 17 C12 22.6634 -25.7596 -2.8456 C.2 1 noname -0.0332 18 C13 24.2313 -27.3585 -3.8445 C.2 1 noname -0.0499 19 C14 22.1394 -24.4346 -2.7246 C.2 1 noname -0.0409 20 C15 23.7293 -26.0545 -3.7275 C.2 1 noname -0.0362 21 C16 22.9733 -23.2976 -2.8675 C.2 1 noname -0.0474 22 C17 20.7664 -24.2106 -2.4555 C.2 1 noname -0.0474 23 C18 22.4573 -21.9956 -2.7465 C.2 1 noname -0.0576 24 C19 20.2474 -22.9106 -2.3305 C.2 1 noname -0.0576 25 C20 21.0944 -21.8016 -2.4764 C.2 1 noname -0.0604 26 H1 17.1088 -27.7266 0.9560 H 1 noname 0.1296 27 H2 17.8047 -29.9764 1.3970 H 1 noname 0.0670 28 H3 18.0607 -26.3366 -1.2567 H 1 noname 0.0445 29 H4 18.9497 -25.7836 0.1821 H 1 noname 0.0445 30 H5 19.5116 -31.6863 1.0180 H 1 noname 0.0815 31 H6 23.3804 -30.8783 -1.6427 H 1 noname 0.0864 32 H7 15.9118 -25.8076 -0.1397 H 1 noname 0.0438 33 H8 16.7938 -25.2686 1.3091 H 1 noname 0.0438 34 H9 21.3835 -26.6205 -1.4227 H 1 noname 0.0635 35 H10 24.0513 -29.3394 -3.2025 H 1 noname 0.0629 36 H11 16.2187 -23.4647 -0.0407 H 1 noname 0.1184 37 H12 17.8506 -23.6317 0.0322 H 1 noname 0.1184 38 H13 24.9982 -27.5534 -4.4884 H 1 noname 0.0623 39 H14 24.1442 -25.3205 -4.3034 H 1 noname 0.0629 40 H15 23.9712 -23.4066 -3.0505 H 1 noname 0.0629 41 H16 20.1225 -24.9975 -2.3565 H 1 noname 0.0629 42 H17 23.0753 -21.1906 -2.8504 H 1 noname 0.0622 43 H18 19.2555 -22.7736 -2.1365 H 1 noname 0.0622 44 H19 20.7194 -20.8566 -2.3874 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 34 1 28 15 18 2 29 15 35 1 30 16 36 1 31 16 37 1 32 17 19 1 33 17 20 2 34 18 20 1 35 18 38 1 36 19 21 2 37 19 22 1 38 20 39 1 39 21 23 1 40 21 40 1 41 22 24 2 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