@MOLECULE 50341065 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.1716 5.4965 -3.8458 O.3 1 noname -0.2855 2 C1 0.4975 4.7527 -2.7673 C.2 1 noname -0.0033 3 C2 0.2038 3.3942 -2.7455 C.2 1 noname -0.0286 4 C3 1.1268 5.3452 -1.6788 C.2 1 noname -0.0528 5 C4 0.5394 2.6284 -1.6352 C.2 1 noname -0.0217 6 C5 1.4623 4.5794 -0.5684 C.2 1 noname -0.0534 7 N1 0.2563 1.3188 -1.6141 N.3 1 noname 0.0147 8 C6 1.1687 3.2209 -0.5466 C.2 1 noname -0.0679 9 C7 0.6682 0.7913 -0.4532 C.2 1 noname 0.0107 10 N2 1.9475 0.7972 -0.0210 N.2 1 noname -0.2338 11 N3 -0.1413 0.1823 0.4415 N.3 1 noname -0.0012 12 C8 1.9593 0.1750 1.1741 C.2 1 noname 0.0067 13 C9 -1.4586 -0.0271 0.3136 C.2 1 noname 0.1045 14 C10 0.6296 -0.1734 1.4852 C.2 1 noname -0.0681 15 C11 3.0452 -0.0895 2.0625 C.2 1 noname -0.0099 16 N4 -1.9952 -0.1959 -0.9026 N.2 1 noname -0.2221 17 N5 -2.2393 -0.0676 1.4019 N.2 1 noname -0.2421 18 C12 0.2730 -0.7633 2.7390 C.2 1 noname -0.0358 19 C13 2.7095 -0.7137 3.2995 C.2 1 noname -0.0437 20 C14 -3.3126 -0.4053 -1.0304 C.2 1 noname 0.0936 21 C15 -3.5567 -0.2769 1.2741 C.2 1 noname 0.0670 22 C16 1.3470 -1.0258 3.6392 C.2 1 noname -0.0472 23 N6 -4.0933 -0.4458 0.0579 N.2 1 noname -0.2503 24 N7 -3.8492 -0.5741 -2.2466 N.3 1 noname -0.0767 25 C17 -4.4073 -0.3211 2.4598 C.3 1 noname 0.0773 26 C18 -4.4883 -1.7590 2.9762 C.3 1 noname -0.0490 27 C19 -5.3797 -1.8053 4.2188 C.3 1 noname -0.0649 28 H1 -0.0500 4.9175 -4.5788 H 1 noname 0.2181 29 H2 -0.2897 2.9295 -3.5992 H 1 noname 0.0666 30 H3 1.3571 6.4105 -1.6959 H 1 noname 0.0650 31 H4 1.9558 5.0440 0.2852 H 1 noname 0.0624 32 H5 -0.1974 0.8082 -2.3582 H 1 noname 0.1370 33 H6 1.4318 2.6203 0.3241 H 1 noname 0.0639 34 H7 4.0732 0.1706 1.8104 H 1 noname 0.0645 35 H8 -0.7599 -0.9998 2.9944 H 1 noname 0.0643 36 H9 3.5096 -0.9568 3.9986 H 1 noname 0.0623 37 H10 1.1218 -1.4742 4.6068 H 1 noname 0.0623 38 H11 -4.8517 -0.6378 -2.3519 H 1 noname 0.1273 39 H12 -3.2512 -0.6378 -3.0581 H 1 noname 0.1273 40 H13 -3.8961 0.2726 3.2177 H 1 noname 0.0348 41 H14 -5.4042 -0.0351 2.1244 H 1 noname 0.0348 42 H15 -4.9923 -2.3422 2.2054 H 1 noname 0.0268 43 H16 -3.4843 -2.0345 3.2988 H 1 noname 0.0268 44 H17 -5.5733 -2.8435 4.4886 H 1 noname 0.0230 45 H18 -4.8773 -1.3027 5.0453 H 1 noname 0.0230 46 H19 -6.3236 -1.3027 4.0077 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 21 23 1 29 25 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 15 34 1 38 18 35 1 39 19 36 1 40 22 37 1 41 24 38 1 42 24 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 @SUBSTRUCTURE 1 noname 1