@MOLECULE 50362921 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0349 1.7447 -0.6237 O.2 1 noname -0.2499 2 C1 -0.8037 1.9540 -1.8341 C.2 1 noname 0.1387 3 N1 0.0367 1.2262 -2.5987 N.3 1 noname -0.0778 4 N2 -1.3582 2.9420 -2.5691 N.3 1 noname -0.0857 5 C2 0.0535 1.7859 -3.8269 C.2 1 noname 0.0950 6 C3 0.6416 -0.0029 -2.1992 C.3 1 noname 0.0166 7 C4 -0.8375 2.8509 -3.7988 C.2 1 noname 0.0855 8 N3 0.6486 1.4874 -5.0179 N.2 1 noname -0.1995 9 C5 -0.2680 -1.2109 -2.5958 C.3 1 noname -0.0276 10 N4 -1.0689 3.6013 -4.9119 N.2 1 noname -0.2042 11 C6 0.4353 2.2049 -6.1842 C.2 1 noname 0.0501 12 C7 0.2404 -2.5634 -1.9741 C.3 1 noname -0.0492 13 C8 -0.5802 -1.2188 -4.1390 C.3 1 noname -0.0492 14 C9 -0.4567 3.3229 -6.0986 C.2 1 noname 0.0384 15 C10 1.1119 1.8335 -7.3994 C.2 1 noname -0.0132 16 C11 0.0770 -3.8274 -2.8862 C.3 1 noname -0.0530 17 C12 0.3730 -2.1230 -4.9582 C.3 1 noname -0.0530 18 C13 2.4085 1.1999 -7.3229 C.2 1 noname -0.0168 19 C14 0.5369 2.0915 -8.7073 C.2 1 noname -0.0168 20 C15 0.3879 -3.5801 -4.4032 C.3 1 noname -0.0533 21 C16 3.1289 0.8553 -8.5081 C.2 1 noname -0.0096 22 C17 1.2426 1.7525 -9.8965 C.2 1 noname -0.0096 23 C18 2.5315 1.1441 -9.7740 C.2 1 noname -0.0007 24 C19 3.2302 0.8212 -10.9314 C.2 1 noname 0.0091 25 O2 2.7304 1.0631 -12.0512 O.2 1 noname -0.2976 26 N5 4.4396 0.2504 -10.8466 N.3 1 noname -0.0882 27 H1 -2.0362 3.6224 -2.2572 H 1 noname 0.1401 28 H2 1.5618 -0.0653 -2.7801 H 1 noname 0.0443 29 H3 0.6862 0.0462 -1.1112 H 1 noname 0.0443 30 H4 -1.2452 -1.0763 -2.1321 H 1 noname 0.0316 31 H5 1.3151 -2.4386 -1.8418 H 1 noname 0.0270 32 H6 -0.3977 -2.7457 -1.1094 H 1 noname 0.0270 33 H7 -1.5698 -1.6627 -4.2471 H 1 noname 0.0270 34 H8 -0.3965 -0.2040 -4.4919 H 1 noname 0.0270 35 H9 -0.6726 3.9707 -6.9481 H 1 noname 0.0863 36 H10 0.8294 -4.5374 -2.5429 H 1 noname 0.0267 37 H11 -0.9801 -4.0889 -2.8406 H 1 noname 0.0267 38 H12 -0.0469 -2.1783 -5.9625 H 1 noname 0.0267 39 H13 1.3762 -1.7241 -4.8081 H 1 noname 0.0267 40 H14 2.8517 0.9775 -6.3523 H 1 noname 0.0629 41 H15 -0.4476 2.5505 -8.7986 H 1 noname 0.0629 42 H16 1.4183 -3.9111 -4.5330 H 1 noname 0.0266 43 H17 -0.4178 -4.0838 -4.9373 H 1 noname 0.0266 44 H18 4.1099 0.3839 -8.4480 H 1 noname 0.0630 45 H19 0.8074 1.9535 -10.8755 H 1 noname 0.0630 46 H20 4.5221 -0.7557 -10.8147 H 1 noname 0.1274 47 H21 5.2687 0.8264 -10.8147 H 1 noname 0.1274 @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 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1