@MOLECULE 50343241 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.1766 -1.6078 -1.7628 S.3 1 noname -0.1494 2 C1 1.0158 -1.2751 -3.4916 C.2 1 noname 0.1125 3 C2 -0.5093 -1.4412 -1.3305 C.2 1 noname 0.0502 4 N1 -0.3222 -1.0632 -3.6379 N.2 1 noname -0.1898 5 N2 1.9739 -1.2399 -4.4277 N.3 1 noname -0.0936 6 C3 -1.1569 -1.1400 -2.5512 C.2 1 noname 0.0420 7 C4 -1.1962 -1.5501 -0.1056 C.2 1 noname 0.0149 8 C5 1.6571 -0.9674 -5.7009 C.2 1 noname 0.1372 9 C6 -2.5616 -0.9372 -2.6114 C.2 1 noname -0.0003 10 C7 -2.6134 -1.3453 -0.1332 C.2 1 noname -0.0142 11 O1 2.5508 -0.9346 -6.5741 O.2 1 noname -0.2752 12 C8 0.2679 -0.7087 -6.0681 C.3 1 noname 0.0099 13 C9 -3.2718 -1.0464 -1.3825 C.2 1 noname -0.0153 14 C10 -3.3914 -1.4353 1.0826 C.2 1 noname 0.0406 15 N3 -4.7521 -1.2376 1.0376 N.2 1 noname -0.1876 16 C11 -2.8092 -1.7261 2.3585 C.2 1 noname -0.0032 17 C12 -5.5470 -1.3173 2.1482 C.2 1 noname 0.1226 18 C13 -3.6197 -1.7984 3.5050 C.2 1 noname 0.0246 19 O2 -6.8779 -1.1044 2.0707 O.3 1 noname -0.2067 20 N4 -4.9575 -1.5884 3.3524 N.2 1 noname -0.2007 21 C14 -7.4407 -2.3893 1.8320 C.3 1 noname 0.0570 22 C15 -8.9323 -2.1497 1.7547 C.3 1 noname -0.0248 23 C16 -9.7376 -3.4401 1.4955 C.3 1 noname 0.0157 24 C17 -11.2118 -3.2393 1.4132 C.2 1 noname -0.0234 25 C18 -12.0500 -4.3772 1.1748 C.2 1 noname -0.0084 26 C19 -11.8654 -1.9582 1.5594 C.2 1 noname -0.0460 27 N5 -13.4037 -4.1427 1.1070 N.2 1 noname -0.2567 28 C20 -13.2556 -1.7214 1.4891 C.2 1 noname -0.0290 29 C21 -14.0044 -2.9072 1.2501 C.2 1 noname -0.0127 30 H1 2.9349 -1.4189 -4.1737 H 1 noname 0.1394 31 H2 -0.6596 -1.7806 0.8147 H 1 noname 0.0645 32 H3 -3.0673 -0.7101 -3.5499 H 1 noname 0.0646 33 H4 -0.3320 -0.5970 -5.1648 H 1 noname 0.0324 34 H5 0.2121 0.2070 -6.6568 H 1 noname 0.0324 35 H6 -0.1137 -1.5429 -6.6568 H 1 noname 0.0324 36 H7 -4.3514 -0.8967 -1.3987 H 1 noname 0.0630 37 H8 -1.7369 -1.8943 2.4581 H 1 noname 0.0661 38 H9 -3.2178 -2.0136 4.4951 H 1 noname 0.0841 39 H10 -7.0873 -2.7111 0.8524 H 1 noname 0.0573 40 H11 -7.2294 -2.9946 2.7135 H 1 noname 0.0573 41 H12 -9.2252 -1.7979 2.7439 H 1 noname 0.0293 42 H13 -9.0830 -1.5128 0.8830 H 1 noname 0.0293 43 H14 -9.4446 -3.7920 0.5063 H 1 noname 0.0317 44 H15 -9.5872 -4.0769 2.3672 H 1 noname 0.0317 45 H16 -11.6693 -5.3907 1.0487 H 1 noname 0.0842 46 H17 -11.2459 -1.0799 1.7413 H 1 noname 0.0626 47 H18 -13.7011 -0.7335 1.6062 H 1 noname 0.0638 48 H19 -15.0909 -2.8673 1.1730 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 28 47 1 51 29 48 1 @SUBSTRUCTURE 1 noname 1