@MOLECULE 50357645 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.2845 0.8945 2.0090 Cl 1 noname -0.0366 2 C1 -6.3498 -0.3938 1.7829 C.2 1 noname 0.0506 3 N1 -7.0193 -0.5085 0.5854 N.2 1 noname -0.2213 4 C2 -6.5333 -1.3327 2.8327 C.2 1 noname 0.0421 5 C3 -7.9011 -1.5283 0.3202 C.2 1 noname -0.0003 6 N2 -5.8914 -1.2346 4.0048 N.3 1 noname 0.0935 7 C4 -7.4486 -2.3854 2.5494 C.2 1 noname -0.0074 8 C5 -8.1699 -2.5488 1.3059 C.2 1 noname -0.0062 9 S1 -4.4365 -2.0701 3.9182 S 1 noname -0.0973 10 C6 -9.0955 -3.6622 1.0623 C.2 1 noname -0.0360 11 O1 -3.2396 -1.0354 3.7607 O.2 1 noname -0.1952 12 O2 -4.4605 -3.0476 2.6643 O.2 1 noname -0.1952 13 C7 -4.2144 -2.9929 5.3646 C.2 1 noname 0.0164 14 C8 -9.3415 -4.6889 2.0453 C.2 1 noname -0.0181 15 C9 -9.8062 -3.7660 -0.1838 C.2 1 noname -0.0280 16 C10 -4.0283 -2.3454 6.5804 C.2 1 noname 0.0312 17 C11 -4.2222 -4.3819 5.3109 C.2 1 noname 0.0312 18 C12 -10.2773 -5.7460 1.8019 C.2 1 noname -0.0243 19 C13 -10.7107 -4.7967 -0.5043 C.2 1 noname -0.0098 20 C14 -3.8498 -3.0868 7.7425 C.2 1 noname 0.0165 21 C15 -4.0438 -5.1233 6.4730 C.2 1 noname 0.0165 22 C16 -10.9171 -5.7632 0.5061 C.2 1 noname 0.0411 23 C17 -10.6389 -6.7873 2.7487 C.2 1 noname -0.0070 24 C18 -3.8576 -4.4758 7.6888 C.2 1 noname 0.0511 25 N3 -11.8017 -6.7584 0.2167 N.2 1 noname -0.2807 26 N4 -10.1171 -6.8666 4.0383 N.3 1 noname -0.1262 27 C19 -11.5976 -7.7817 2.3534 C.2 1 noname -0.0395 28 F1 -3.6906 -5.1697 8.7766 F 1 noname -0.1621 29 C20 -12.1637 -7.7540 1.0689 C.2 1 noname -0.0078 30 C21 -10.2171 -5.7242 4.9546 C.3 1 noname 0.0267 31 C22 -9.5307 -8.0907 4.5650 C.3 1 noname 0.0267 32 C23 -10.3928 -6.0941 6.4754 C.3 1 noname 0.0599 33 C24 -10.3196 -8.5514 5.8456 C.3 1 noname 0.0599 34 O3 -10.8482 -7.4683 6.6716 O.3 1 noname -0.3786 35 H1 -8.3808 -1.5277 -0.6585 H 1 noname 0.0846 36 H2 -6.3565 -0.7005 4.7249 H 1 noname 0.1507 37 H3 -7.6083 -3.1181 3.3405 H 1 noname 0.0647 38 H4 -8.8073 -4.6654 2.9951 H 1 noname 0.0636 39 H5 -9.6467 -3.0030 -0.9456 H 1 noname 0.0629 40 H6 -4.0222 -1.2562 6.6224 H 1 noname 0.0640 41 H7 -4.3682 -4.8896 4.3575 H 1 noname 0.0640 42 H8 -11.2165 -4.8433 -1.4688 H 1 noname 0.0645 43 H9 -3.7038 -2.5791 8.6959 H 1 noname 0.0653 44 H10 -4.0499 -6.2125 6.4310 H 1 noname 0.0653 45 H11 -11.9011 -8.5714 3.0407 H 1 noname 0.0655 46 H12 -12.8815 -8.5029 0.7343 H 1 noname 0.0839 47 H13 -9.2540 -5.2226 4.8599 H 1 noname 0.0458 48 H14 -11.1297 -5.2147 4.6452 H 1 noname 0.0458 49 H15 -9.6815 -8.8402 3.7881 H 1 noname 0.0458 50 H16 -8.5206 -7.8183 4.8708 H 1 noname 0.0458 51 H17 -9.4054 -6.0620 6.9361 H 1 noname 0.0579 52 H18 -11.1992 -5.4768 6.8713 H 1 noname 0.0579 53 H19 -11.2084 -9.0790 5.4995 H 1 noname 0.0579 54 H20 -9.6048 -9.0560 6.4956 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 29 2 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 14 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 27 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 54 31 50 1 55 32 51 1 56 32 52 1 57 33 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1