@MOLECULE DB03562 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.0235 -1.6598 0.0141 O.2 1 noname -0.2515 2 C1 1.1487 -1.5954 0.9047 C.2 1 noname 0.0894 3 N1 1.4143 -1.6083 2.2857 N.2 1 noname -0.1315 4 N2 -0.3332 -1.4935 0.6422 N.3 1 noname -0.0116 5 C2 0.5277 -1.7045 3.2137 C.2 1 noname 0.0596 6 C3 -0.9100 -0.4721 -0.2778 C.3 1 noname 0.1215 7 C4 -1.2867 -2.1575 1.5698 C.3 1 noname 0.0177 8 O2 0.9749 -1.6559 4.4546 O.3 1 noname -0.2591 9 C5 -0.9245 -1.8622 3.0528 C.3 1 noname 0.0255 10 O3 -1.0919 0.7898 0.3270 O.3 1 noname -0.3541 11 C6 -0.1218 -0.2042 -1.5616 C.3 1 noname 0.0163 12 C7 -1.4865 1.5718 -0.7945 C.3 1 noname 0.1087 13 C8 -0.6573 1.1465 -2.0047 C.3 1 noname 0.0864 14 C9 -2.9701 1.3357 -1.0843 C.3 1 noname 0.0721 15 O4 0.4240 2.0503 -2.1790 O.3 1 noname -0.3900 16 O5 -3.7393 1.7112 0.0488 O.3 1 noname -0.3934 17 H1 -1.8943 -0.8952 -0.4783 H 1 noname 0.0784 18 H2 -2.2545 -1.6952 1.3759 H 1 noname 0.0442 19 H3 -1.1524 -3.2276 1.4119 H 1 noname 0.0442 20 H4 1.0946 -2.5486 4.7868 H 1 noname 0.2195 21 H5 -1.1877 -2.7444 3.6362 H 1 noname 0.0367 22 H6 -1.3524 -0.8926 3.3077 H 1 noname 0.0367 23 H7 0.9291 -0.0823 -1.2993 H 1 noname 0.0335 24 H8 -0.4156 -0.9453 -2.3049 H 1 noname 0.0335 25 H9 -1.2994 2.6105 -0.5220 H 1 noname 0.0655 26 H10 -1.1695 1.1604 -2.9668 H 1 noname 0.0629 27 H11 -3.2715 2.0177 -1.8793 H 1 noname 0.0591 28 H12 -3.1253 0.2629 -1.1985 H 1 noname 0.0591 29 H13 0.7529 2.3252 -1.3200 H 1 noname 0.2105 30 H14 -4.0471 0.9229 0.5021 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 10 12 1 13 11 13 1 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1