@MOLECULE 111629 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5529 -6.9996 1.1469 O.3 1 noname -0.3849 2 C1 -2.7658 -5.8460 0.8897 C.3 1 noname 0.0922 3 C2 -2.1223 -6.2457 -0.3963 C.2 1 noname -0.0411 4 C3 -1.8082 -5.8145 2.1477 C.3 1 noname -0.0066 5 C4 -3.7166 -4.6191 0.7298 C.3 1 noname -0.0066 6 C5 -1.9243 -7.6548 -0.5919 C.2 1 noname -0.0481 7 C6 -1.7497 -5.3102 -1.4400 C.2 1 noname -0.0481 8 C7 -1.7162 -4.4493 2.9183 C.3 1 noname 0.0076 9 C8 -2.8794 -3.3395 1.0261 C.3 1 noname 0.0076 10 C9 -1.3595 -8.1351 -1.8121 C.2 1 noname -0.0581 11 C10 -1.2040 -5.7737 -2.6682 C.2 1 noname -0.0581 12 N1 -2.5853 -3.3776 2.4399 N.3 1 noname -0.0898 13 C11 -1.0180 -7.1826 -2.8258 C.2 1 noname -0.0610 14 C12 -3.1358 -2.4461 3.3233 C.2 1 noname 0.0563 15 N2 -2.3726 -2.0556 4.4057 N.2 1 noname -0.2405 16 C13 -4.4574 -1.8957 3.1885 C.2 1 noname 0.0226 17 C14 -2.8461 -1.2037 5.3641 C.2 1 noname 0.0409 18 C15 -5.2719 -2.1288 2.2061 C.1 1 noname -0.0112 19 C16 -4.9328 -1.0375 4.2016 C.2 1 noname 0.0318 20 N3 -4.1173 -0.7281 5.2473 N.2 1 noname -0.2612 21 C17 -5.9218 -2.4017 1.2400 C.1 1 noname -0.0264 22 C18 -6.2833 -0.4873 4.1301 C.3 1 noname 0.0469 23 C19 -6.6162 -2.7301 0.1815 C.2 1 noname -0.0258 24 C20 -6.2104 1.0406 4.0953 C.3 1 noname -0.0597 25 C21 -7.4400 -3.8907 0.2321 C.2 1 noname 0.0130 26 C22 -6.5845 -1.9011 -0.9781 C.2 1 noname -0.0243 27 N4 -8.1938 -4.1394 -0.8907 N.2 1 noname -0.2633 28 C23 -7.3761 -2.1884 -2.1173 C.2 1 noname -0.0315 29 C24 -8.1947 -3.3549 -2.0273 C.2 1 noname 0.0173 30 N5 -8.9759 -3.6938 -3.0620 N.3 1 noname -0.1209 31 H1 -3.6378 -7.1241 2.0950 H 1 noname 0.2113 32 H2 -2.2426 -6.5154 2.8606 H 1 noname 0.0313 33 H3 -0.8065 -5.9878 1.7544 H 1 noname 0.0313 34 H4 -4.0132 -4.5744 -0.3182 H 1 noname 0.0313 35 H5 -4.4757 -4.6949 1.5083 H 1 noname 0.0313 36 H6 -2.2038 -8.3625 0.1886 H 1 noname 0.0626 37 H7 -1.8823 -4.2376 -1.2986 H 1 noname 0.0626 38 H8 -2.0682 -4.6366 3.9327 H 1 noname 0.0436 39 H9 -0.7107 -4.0623 2.7531 H 1 noname 0.0436 40 H10 -1.9218 -3.4214 0.5118 H 1 noname 0.0436 41 H11 -3.5100 -2.4647 0.8679 H 1 noname 0.0436 42 H12 -1.1934 -9.2013 -1.9657 H 1 noname 0.0622 43 H13 -0.9377 -5.0740 -3.4605 H 1 noname 0.0622 44 H14 -0.5962 -7.5477 -3.7622 H 1 noname 0.0622 45 H15 -2.2208 -0.9089 6.2068 H 1 noname 0.1062 46 H16 -6.6921 -0.8192 3.1757 H 1 noname 0.0329 47 H17 -6.7728 -0.7724 5.0613 H 1 noname 0.0329 48 H18 -6.1919 1.4268 5.1144 H 1 noname 0.0234 49 H19 -5.3046 1.3493 3.5733 H 1 noname 0.0234 50 H20 -7.0826 1.4342 3.5733 H 1 noname 0.0234 51 H21 -7.4913 -4.5588 1.0919 H 1 noname 0.0853 52 H22 -5.9376 -1.0240 -0.9941 H 1 noname 0.0637 53 H23 -7.3566 -1.5543 -3.0036 H 1 noname 0.0656 54 H24 -9.9684 -3.8215 -2.9248 H 1 noname 0.1257 55 H25 -8.5723 -3.8215 -3.9789 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 3 23 19 22 1 24 19 20 1 25 21 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 1 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 13 44 1 48 17 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1