@MOLECULE DB02583 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.9008 -0.7875 -3.0926 O.3 1 noname -0.2773 2 C1 4.9716 -0.1615 -2.5598 C.2 1 noname -0.0035 3 C2 4.2798 -2.0844 -3.5297 C.3 1 noname 0.0423 4 C3 5.2449 -0.2854 -1.2026 C.2 1 noname -0.0080 5 C4 5.8009 0.6070 -3.3684 C.2 1 noname -0.0180 6 C5 6.3475 0.3592 -0.6539 C.2 1 noname -0.0117 7 C6 4.3739 -1.0927 -0.3533 C.3 1 noname 0.0306 8 C7 6.9034 1.2516 -2.8197 C.2 1 noname -0.0196 9 C8 7.1767 1.1277 -1.4625 C.2 1 noname -0.0097 10 N1 4.8532 -1.0650 0.9725 N.3 1 noname -0.1236 11 O2 8.2475 1.7538 -0.9297 O.3 1 noname -0.2791 12 C9 4.0538 -1.8059 1.7520 C.2 1 noname 0.0114 13 C10 6.1622 -1.5878 1.0100 C.3 1 noname -0.0080 14 C11 9.3774 0.8960 -0.9931 C.3 1 noname 0.0423 15 C12 2.9365 -1.2242 2.3996 C.2 1 noname 0.0049 16 C13 4.3109 -3.1901 1.9446 C.2 1 noname -0.0213 17 N2 2.1265 -1.9863 3.1921 N.2 1 noname -0.2131 18 C14 3.4444 -3.9644 2.7666 C.2 1 noname -0.0149 19 C15 2.3201 -3.3210 3.4001 C.2 1 noname 0.0180 20 C16 3.5760 -5.3509 2.9989 C.2 1 noname 0.0543 21 N3 1.4349 -4.0102 4.1821 N.2 1 noname -0.2435 22 N4 2.6598 -5.9800 3.7917 N.2 1 noname -0.2448 23 N5 4.5857 -6.0392 2.4491 N.3 1 noname -0.1102 24 C17 1.6017 -5.3493 4.3842 C.2 1 noname 0.0907 25 N6 0.7424 -6.0347 5.1506 N.3 1 noname -0.0776 26 H1 4.4655 -2.7198 -2.6638 H 1 noname 0.0535 27 H2 3.4781 -2.5140 -4.1305 H 1 noname 0.0535 28 H3 5.1866 -2.0147 -4.1305 H 1 noname 0.0535 29 H4 5.5866 0.7042 -4.4327 H 1 noname 0.0651 30 H5 6.5618 0.2620 0.4104 H 1 noname 0.0654 31 H6 3.3980 -0.6076 -0.3334 H 1 noname 0.0486 32 H7 4.4618 -2.1268 -0.6864 H 1 noname 0.0486 33 H8 7.5537 1.8543 -3.4538 H 1 noname 0.0651 34 H9 6.4740 -1.7124 2.0470 H 1 noname 0.0398 35 H10 6.1821 -2.5541 0.5061 H 1 noname 0.0398 36 H11 6.8423 -0.9011 0.5061 H 1 noname 0.0398 37 H12 9.7030 0.6487 0.0173 H 1 noname 0.0535 38 H13 9.1100 -0.0185 -1.5227 H 1 noname 0.0535 39 H14 10.1863 1.3992 -1.5227 H 1 noname 0.0535 40 H15 2.6949 -0.1674 2.2858 H 1 noname 0.0857 41 H16 5.1703 -3.6567 1.4632 H 1 noname 0.0648 42 H17 4.4735 -7.0214 2.2419 H 1 noname 0.1258 43 H18 5.4589 -5.5760 2.2419 H 1 noname 0.1258 44 H19 -0.1269 -5.6092 5.4395 H 1 noname 0.1273 45 H20 0.9640 -6.9768 5.4395 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 15 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 18 19 1 22 19 21 2 23 20 22 1 24 20 23 1 25 21 24 1 26 22 24 2 27 24 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1