@MOLECULE 50351959 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.0369 -3.4314 -1.9653 Cl 1 noname -0.0365 2 C1 -4.0969 -4.7406 -1.8726 C.2 1 noname 0.0518 3 N1 -4.7466 -5.1479 -3.0090 N.2 1 noname -0.2212 4 C2 -4.2848 -5.3810 -0.6237 C.2 1 noname 0.0423 5 C3 -5.6281 -6.2051 -3.0262 C.2 1 noname 0.0008 6 N2 -3.6565 -4.9937 0.4947 N.3 1 noname 0.0935 7 C4 -5.1988 -6.4718 -0.6590 C.2 1 noname -0.0063 8 C5 -5.9062 -6.9399 -1.8227 C.2 1 noname -0.0060 9 S1 -2.2010 -5.8209 0.6345 S 1 noname -0.0973 10 C6 -6.8299 -8.0718 -1.7965 C.2 1 noname -0.0178 11 O1 -1.2327 -5.3940 -0.5522 O.2 1 noname -0.1952 12 O2 -2.4716 -7.3859 0.5608 O.2 1 noname -0.1952 13 C7 -1.4613 -5.4344 2.1499 C.2 1 noname 0.0164 14 C8 -7.0860 -8.7760 -0.5632 C.2 1 noname 0.0144 15 C9 -7.5091 -8.5259 -2.9952 C.2 1 noname -0.0246 16 C10 -2.0986 -5.7674 3.3394 C.2 1 noname 0.0312 17 C11 -0.2295 -4.7908 2.1779 C.2 1 noname 0.0312 18 C12 -7.9858 -9.8491 -0.5927 C.2 1 noname 0.0309 19 C13 -8.4003 -9.6136 -3.0633 C.2 1 noname 0.0024 20 C14 -1.5042 -5.4568 4.5569 C.2 1 noname 0.0165 21 C15 0.3648 -4.4802 3.3954 C.2 1 noname 0.0165 22 O3 -8.4171 -10.6353 0.4112 O.3 1 noname -0.3539 23 C16 -8.5898 -10.2330 -1.7986 C.2 1 noname 0.0429 24 C17 -0.2725 -4.8132 4.5849 C.2 1 noname 0.0511 25 C18 -9.2727 -11.5013 -0.1882 C.2 1 noname 0.1319 26 N3 -9.3832 -11.2727 -1.5225 N.2 1 noname -0.2009 27 F1 0.2838 -4.5225 5.7245 F 1 noname -0.1621 28 N4 -9.9324 -12.4702 0.4612 N.3 1 noname -0.0643 29 H1 -6.0981 -6.4562 -3.9771 H 1 noname 0.0846 30 H2 -4.1298 -4.2989 1.0546 H 1 noname 0.1507 31 H3 -5.3714 -6.9917 0.2833 H 1 noname 0.0647 32 H4 -6.6070 -8.5013 0.3765 H 1 noname 0.0657 33 H5 -7.3332 -7.9999 -3.9336 H 1 noname 0.0629 34 H6 -3.0645 -6.2721 3.3174 H 1 noname 0.0640 35 H7 0.2702 -4.5296 1.2451 H 1 noname 0.0640 36 H8 -8.8852 -9.9373 -3.9842 H 1 noname 0.0646 37 H9 -2.0040 -5.7180 5.4897 H 1 noname 0.0653 38 H10 1.3307 -3.9755 3.4173 H 1 noname 0.0653 39 H11 -10.9040 -12.3430 0.7059 H 1 noname 0.1278 40 H12 -9.4580 -13.3276 0.7059 H 1 noname 0.1278 @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 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 26 2 32 5 29 1 33 6 30 1 34 7 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 28 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1