@MOLECULE 200300 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2418 -2.2185 8.6787 O.3 1 noname -0.3526 2 C1 -4.9550 -2.3099 9.1062 C.2 1 noname 0.1320 3 C2 -6.1989 -1.7972 7.3986 C.2 1 noname 0.0372 4 N1 -4.0989 -1.9554 8.1231 N.2 1 noname -0.2001 5 N2 -4.5859 -2.6984 10.3344 N.3 1 noname -0.0643 6 C3 -4.8452 -1.6403 7.0580 C.2 1 noname 0.0491 7 C4 -7.2792 -1.5435 6.5165 C.2 1 noname 0.0080 8 C5 -4.4658 -1.2519 5.7523 C.2 1 noname 0.0293 9 C6 -6.8992 -1.1800 5.2000 C.2 1 noname -0.0071 10 C7 -5.5327 -1.0913 4.8034 C.2 1 noname -0.0068 11 C8 -5.2897 -1.0081 3.4055 C.2 1 noname 0.0506 12 N3 -6.1636 -0.6415 2.4272 N.2 1 noname -0.3000 13 C9 -4.2014 -1.5260 2.7053 C.2 1 noname 0.0013 14 N4 -5.7081 -0.8603 1.2253 N.3 1 noname 0.0327 15 C10 -3.0189 -2.2153 3.0819 C.2 1 noname 0.0615 16 C11 -4.4915 -1.4372 1.3395 C.2 1 noname 0.1191 17 C12 -6.3685 -0.5497 0.0188 C.3 1 noname 0.0147 18 N5 -2.2594 -2.7531 2.0931 N.2 1 noname -0.2586 19 N6 -2.6643 -2.3311 4.3690 N.3 1 noname -0.1091 20 N7 -3.6682 -1.9508 0.3750 N.2 1 noname -0.2413 21 C13 -7.7001 -1.3009 -0.0416 C.3 1 noname 0.1748 22 C14 -2.5425 -2.6422 0.7463 C.2 1 noname 0.0604 23 O2 -8.3652 -0.9881 -1.2566 O.3 1 noname -0.3510 24 O3 -7.4581 -2.6988 0.0192 O.3 1 noname -0.3510 25 C15 -9.6010 -1.6853 -1.3128 C.3 1 noname 0.0471 26 C16 -6.6455 -3.0868 -1.0788 C.3 1 noname 0.0471 27 C17 -10.3177 -1.3482 -2.6218 C.3 1 noname -0.0414 28 C18 -6.3847 -4.5930 -1.0132 C.3 1 noname -0.0414 29 H1 -3.6092 -2.8448 10.5456 H 1 noname 0.1278 30 H2 -5.2846 -2.8448 11.0490 H 1 noname 0.1278 31 H3 -8.3213 -1.6218 6.8264 H 1 noname 0.0651 32 H4 -3.4197 -1.0872 5.4941 H 1 noname 0.0653 33 H5 -7.6803 -0.9624 4.4716 H 1 noname 0.0630 34 H6 -6.5827 0.5176 0.0737 H 1 noname 0.0544 35 H7 -5.7241 -0.9364 -0.7707 H 1 noname 0.0544 36 H8 -1.6874 -2.3748 4.6217 H 1 noname 0.1258 37 H9 -3.3739 -2.3748 5.0863 H 1 noname 0.1258 38 H10 -8.3780 -1.0517 0.7746 H 1 noname 0.0939 39 H11 -1.8927 -3.0898 -0.0057 H 1 noname 0.1062 40 H12 -9.3376 -2.7427 -1.3346 H 1 noname 0.0564 41 H13 -10.1962 -1.2887 -0.4902 H 1 noname 0.0564 42 H14 -7.2429 -2.8859 -1.9680 H 1 noname 0.0564 43 H15 -5.6953 -2.5730 -0.9331 H 1 noname 0.0564 44 H16 -10.5966 -2.2706 -3.1313 H 1 noname 0.0254 45 H17 -11.2142 -0.7670 -2.4061 H 1 noname 0.0254 46 H18 -9.6529 -0.7670 -3.2608 H 1 noname 0.0254 47 H19 -6.3303 -4.9072 0.0291 H 1 noname 0.0254 48 H20 -7.1960 -5.1241 -1.5110 H 1 noname 0.0254 49 H21 -5.4421 -4.8205 -1.5110 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 14 16 1 20 15 18 1 21 15 19 1 22 16 20 2 23 17 21 1 24 18 22 2 25 20 22 1 26 21 23 1 27 21 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 5 29 1 33 5 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 17 34 1 38 17 35 1 39 19 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1