@MOLECULE DB02400 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 8.2667 -3.4130 -2.4086 O.2 1 noname -0.1450 2 N1 7.2274 -3.2595 -2.9122 N.2 1 noname -0.0187 3 O2 6.8137 -4.0880 -3.7740 O.3 1 noname -0.1450 4 C1 6.4901 -2.2330 -2.5872 C.2 1 noname 0.0216 5 C2 7.0904 -1.0473 -2.1799 C.2 1 noname 0.0369 6 C3 5.1045 -2.3253 -2.6485 C.2 1 noname 0.0369 7 C4 6.3050 0.0461 -1.8338 C.2 1 noname -0.0021 8 C5 4.3192 -1.2319 -2.3024 C.2 1 noname -0.0021 9 C6 4.9195 -0.0462 -1.8950 C.2 1 noname 0.0329 10 O3 4.1567 1.0158 -1.5589 O.3 1 noname -0.2686 11 C7 2.7850 0.6775 -1.7016 C.3 1 noname 0.0807 12 C8 1.9601 1.8260 -1.3380 C.2 1 noname 0.0000 13 C9 1.9600 3.0874 -1.9305 C.2 1 noname 0.0368 14 C10 1.0025 1.8939 -0.3215 C.2 1 noname -0.0590 15 C11 2.7189 3.5614 -3.1235 C.2 1 noname 0.1076 16 C12 1.0504 3.8747 -1.2284 C.2 1 noname -0.0258 17 N2 0.4792 3.1388 -0.2727 N.3 1 noname 0.0052 18 C13 0.6253 0.7880 0.5539 C.3 1 noname 0.0134 19 O4 3.5649 2.8785 -3.7404 O.2 1 noname -0.2811 20 C14 2.3456 4.9231 -3.4754 C.2 1 noname 0.0621 21 C15 0.7453 5.2716 -1.5914 C.2 1 noname 0.0893 22 C16 -0.5039 3.5848 0.6344 C.3 1 noname -0.0531 23 O5 2.9028 5.4412 -4.5540 O.3 1 noname -0.2595 24 C17 1.4763 5.7047 -2.7923 C.2 1 noname 0.0930 25 O6 -0.0427 6.0022 -0.9529 O.2 1 noname -0.2895 26 C18 2.0947 5.1580 -5.6868 C.3 1 noname 0.0425 27 H1 8.1769 -0.9749 -2.1319 H 1 noname 0.0648 28 H2 4.6338 -3.2551 -2.9679 H 1 noname 0.0648 29 H3 6.7757 0.9759 -1.5144 H 1 noname 0.0650 30 H4 3.2327 -1.3042 -2.3504 H 1 noname 0.0650 31 H5 2.6256 0.4879 -2.7631 H 1 noname 0.0624 32 H6 2.5861 -0.1074 -0.9719 H 1 noname 0.0624 33 H7 0.7304 1.0960 1.5942 H 1 noname 0.0293 34 H8 -0.4103 0.5085 0.3606 H 1 noname 0.0293 35 H9 1.2743 -0.0661 0.3606 H 1 noname 0.0293 36 H10 -0.1552 3.4266 1.6549 H 1 noname 0.0436 37 H11 -0.6906 4.6467 0.4747 H 1 noname 0.0436 38 H12 -1.4259 3.0258 0.4747 H 1 noname 0.0436 39 H13 1.3628 6.7019 -3.2175 H 1 noname 0.0693 40 H14 2.0070 4.0785 -5.8097 H 1 noname 0.0535 41 H15 1.1039 5.5890 -5.5432 H 1 noname 0.0535 42 H16 2.5529 5.5890 -6.5769 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 16 17 1 23 17 22 1 24 20 23 1 25 20 24 2 26 21 25 2 27 21 24 1 28 23 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 11 31 1 34 11 32 1 35 18 33 1 36 18 34 1 37 18 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 24 39 1 42 26 40 1 43 26 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1