@MOLECULE 76960565 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.2356 -0.9147 -3.2512 O.3 1 noname -0.2058 2 O2 1.4907 -0.2007 -4.4833 O.2 1 noname -0.2496 3 O3 0.5596 -2.9294 1.9538 O.3 1 noname -0.3845 4 N1 1.1791 1.3360 0.0525 N.3 1 noname -0.2979 5 N2 3.3291 2.6404 -3.4568 N.3 1 noname -0.0790 6 C1 1.4653 0.2329 -0.9588 C.3 1 noname 0.0329 7 C2 1.7958 0.9411 -2.3636 C.3 1 noname 0.1103 8 C3 -0.6124 1.6976 -1.6998 C.3 1 noname -0.0268 9 C4 0.1618 -0.6719 -1.0273 C.3 1 noname -0.0218 10 C5 0.4842 1.6895 -2.8152 C.3 1 noname -0.0271 11 C6 -1.0477 0.2130 -1.4779 C.3 1 noname -0.0447 12 C7 0.0440 2.2342 -0.3788 C.3 1 noname 0.0015 13 C8 2.9341 1.9216 -2.3642 C.2 1 noname -0.1109 14 C9 2.3042 2.0817 0.6875 C.3 1 noname 0.0027 15 C10 -0.2255 -1.3706 0.2926 C.3 1 noname -0.0252 16 C11 2.1719 -0.1051 -3.4396 C.2 1 noname 0.1460 17 C12 3.7858 2.2736 -1.2879 C.2 1 noname -0.0256 18 C13 3.7139 1.8206 0.1133 C.3 1 noname 0.0257 19 C14 4.6661 3.2378 -1.7630 C.2 1 noname -0.0299 20 C15 0.9161 -2.2864 0.7390 C.3 1 noname 0.0466 21 C16 4.3936 3.3983 -3.1295 C.2 1 noname -0.0877 22 C17 5.5987 4.0849 -1.0675 C.2 1 noname -0.0396 23 C18 5.0993 4.3425 -3.9423 C.2 1 noname -0.0438 24 C19 3.2464 -2.2165 -3.8183 C.3 1 noname 0.0453 25 C20 6.2162 5.1037 -1.8383 C.2 1 noname -0.0540 26 C21 5.9900 5.2124 -3.2487 C.2 1 noname -0.0511 27 C22 1.6190 -3.7794 2.3681 C.3 1 noname 0.0356 28 H1 2.3005 -0.3975 -0.6325 H 1 noname 0.0485 29 H2 -1.4632 2.3104 -2.0017 H 1 noname 0.0316 30 H3 0.3117 -1.4719 -1.7538 H 1 noname 0.0320 31 H4 0.0862 1.2158 -3.7126 H 1 noname 0.0285 32 H5 0.7740 2.7107 -3.0627 H 1 noname 0.0285 33 H6 -1.8295 0.1731 -0.7194 H 1 noname 0.0273 34 H7 -1.4862 -0.1978 -2.3873 H 1 noname 0.0273 35 H8 -0.7073 2.2745 0.4099 H 1 noname 0.0433 36 H9 0.3969 3.2524 -0.5430 H 1 noname 0.0433 37 H10 2.0930 3.1506 0.6601 H 1 noname 0.0434 38 H11 2.3224 1.7612 1.7292 H 1 noname 0.0434 39 H12 -1.1276 -1.9629 0.1392 H 1 noname 0.0293 40 H13 -0.4102 -0.6196 1.0607 H 1 noname 0.0293 41 H14 3.9344 0.7542 0.1621 H 1 noname 0.0330 42 H15 4.4677 2.3722 0.6750 H 1 noname 0.0330 43 H16 2.9092 2.6099 -4.3307 H 1 noname 0.1525 44 H17 1.1008 -3.0374 -0.0290 H 1 noname 0.0566 45 H18 1.8181 -1.6941 0.8925 H 1 noname 0.0566 46 H19 5.8042 3.9600 -0.0762 H 1 noname 0.0629 47 H20 4.9726 4.3896 -4.9533 H 1 noname 0.0642 48 H21 3.3368 -2.9579 -3.0245 H 1 noname 0.0536 49 H22 2.3186 -2.3819 -4.3660 H 1 noname 0.0536 50 H23 4.0920 -2.3089 -4.4999 H 1 noname 0.0536 51 H24 6.8341 5.7725 -1.3786 H 1 noname 0.0622 52 H25 6.4821 5.9356 -3.7733 H 1 noname 0.0623 53 H26 1.3454 -4.2730 3.3006 H 1 noname 0.0529 54 H27 1.8038 -4.5304 1.6000 H 1 noname 0.0529 55 H28 2.5211 -3.1871 2.5216 H 1 noname 0.0529 @BOND 1 1 16 1 2 1 24 1 3 2 16 2 4 3 20 1 5 3 27 1 6 4 6 1 7 4 12 1 8 4 14 1 9 5 13 1 10 5 21 1 11 5 43 1 12 6 7 1 13 6 9 1 14 6 28 1 15 7 10 1 16 7 13 1 17 7 16 1 18 8 10 1 19 8 11 1 20 8 12 1 21 8 29 1 22 9 11 1 23 9 15 1 24 9 30 1 25 10 31 1 26 10 32 1 27 11 33 1 28 11 34 1 29 12 35 1 30 12 36 1 31 13 17 2 32 14 18 1 33 14 37 1 34 14 38 1 35 15 20 1 36 15 39 1 37 15 40 1 38 17 18 1 39 17 19 1 40 18 41 1 41 18 42 1 42 19 21 1 43 19 22 2 44 20 44 1 45 20 45 1 46 21 23 2 47 22 25 1 48 22 46 1 49 23 26 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 26 2 55 25 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 @SUBSTRUCTURE 1 noname 1