@MOLECULE 50362938 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.2546 2.3130 -1.3456 O.2 1 noname -0.2499 2 C1 0.6212 1.2701 -0.7621 C.2 1 noname 0.1387 3 N1 0.9278 0.1034 -1.3707 N.3 1 noname -0.0778 4 N2 0.7713 1.1368 0.5718 N.3 1 noname -0.0857 5 C2 1.2907 -0.7736 -0.4188 C.2 1 noname 0.0950 6 C3 0.7711 -0.1500 -2.7590 C.3 1 noname 0.0167 7 C4 1.1942 -0.1138 0.7984 C.2 1 noname 0.0852 8 N3 1.6304 -2.0969 -0.3959 N.2 1 noname -0.1998 9 C5 -0.6514 -0.7331 -3.0432 C.3 1 noname -0.0232 10 N4 1.4893 -0.7499 1.9696 N.2 1 noname -0.2042 11 C6 1.9177 -2.7973 0.7652 C.2 1 noname 0.0501 12 C7 -0.9277 -0.8020 -4.5862 C.3 1 noname -0.0254 13 C8 -0.9251 -2.0420 -2.2118 C.3 1 noname -0.0254 14 C9 1.8525 -2.0639 1.9914 C.2 1 noname 0.0381 15 C10 2.2620 -4.1935 0.7001 C.2 1 noname -0.0138 16 C11 -1.6903 -2.1030 -5.0256 C.3 1 noname 0.0470 17 C12 -0.6687 -3.3225 -3.0546 C.3 1 noname 0.0470 18 C13 1.6422 -5.0277 -0.2940 C.2 1 noname -0.0038 19 C14 3.2264 -4.7643 1.6116 C.2 1 noname -0.0132 20 O2 -1.3514 -3.3419 -4.3321 O.3 1 noname -0.3812 21 C15 2.0100 -6.3975 -0.3152 C.2 1 noname -0.0496 22 C16 3.5944 -6.1336 1.5916 C.2 1 noname -0.0017 23 N5 1.6096 -7.4018 -1.1055 N.3 1 noname -0.0408 24 C17 2.9438 -6.9091 0.6000 C.2 1 noname 0.0172 25 C18 2.2707 -8.5056 -0.6911 C.2 1 noname -0.0458 26 N6 3.0843 -8.2164 0.3475 N.2 1 noname -0.2315 27 H1 0.5988 1.8437 1.2723 H 1 noname 0.1401 28 H2 0.8400 0.8295 -3.2324 H 1 noname 0.0443 29 H3 1.5082 -0.9194 -2.9886 H 1 noname 0.0443 30 H4 -1.4091 -0.0430 -2.6720 H 1 noname 0.0318 31 H5 -1.5991 0.0278 -4.8070 H 1 noname 0.0293 32 H6 0.0511 -0.8529 -5.0632 H 1 noname 0.0293 33 H7 -0.1896 -2.0580 -1.4075 H 1 noname 0.0293 34 H8 -1.9895 -2.0435 -1.9770 H 1 noname 0.0293 35 H9 2.0832 -2.5133 2.9573 H 1 noname 0.0863 36 H10 -2.7397 -1.9486 -4.7745 H 1 noname 0.0566 37 H11 -1.4002 -2.3004 -6.0576 H 1 noname 0.0566 38 H12 0.3900 -3.3285 -3.3138 H 1 noname 0.0566 39 H13 -1.1000 -4.1592 -2.5050 H 1 noname 0.0566 40 H14 0.9179 -4.6348 -1.0075 H 1 noname 0.0650 41 H15 3.7029 -4.1262 2.3558 H 1 noname 0.0630 42 H16 4.3211 -6.5573 2.2849 H 1 noname 0.0646 43 H17 0.9432 -7.3394 -1.8619 H 1 noname 0.1537 44 H18 2.1624 -9.4954 -1.1347 H 1 noname 0.1013 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 24 26 1 30 25 26 2 31 4 27 1 32 6 28 1 33 6 29 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 22 42 1 47 23 43 1 48 25 44 1 @SUBSTRUCTURE 1 noname 1