@MOLECULE 50089304 46 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.4225 7.4820 1.0010 Cl 1 noname -0.0354 2 C1 6.0943 6.7693 -0.4924 C.2 1 noname 0.0584 3 N1 6.9410 7.0170 -1.5541 N.2 1 noname -0.2187 4 C2 4.9594 5.9350 -0.6209 C.2 1 noname 0.0449 5 C3 6.7752 6.4657 -2.8103 C.2 1 noname 0.0101 6 N2 4.1221 5.7016 0.3990 N.3 1 noname 0.0937 7 C4 4.7685 5.3591 -1.9127 C.2 1 noname 0.0032 8 C5 5.6774 5.5928 -3.0254 C.2 1 noname 0.0000 9 S1 2.9009 6.8554 0.3961 S 1 noname -0.0973 10 C6 5.5557 5.0204 -4.3202 C.2 1 noname 0.0438 11 O1 1.9880 6.6576 -0.8905 O.2 1 noname -0.1952 12 O2 3.5450 8.3088 0.3706 O.2 1 noname -0.1952 13 C7 1.9359 6.6771 1.8209 C.2 1 noname 0.0164 14 S2 6.7306 4.6075 -5.5638 S.3 1 noname -0.1688 15 C8 4.3261 4.6874 -4.8897 C.2 1 noname 0.0185 16 C9 2.5231 6.7856 3.0761 C.2 1 noname 0.0312 17 C10 0.5734 6.4255 1.7104 C.2 1 noname 0.0312 18 C11 5.5431 4.0287 -6.7469 C.2 1 noname 0.0816 19 C12 4.2648 4.1454 -6.1758 C.2 1 noname 0.0533 20 C13 1.7478 6.6424 4.2208 C.2 1 noname 0.0165 21 C14 -0.2020 6.2823 2.8551 C.2 1 noname 0.0165 22 N3 5.7265 3.5502 -8.0069 N.2 1 noname -0.1888 23 C15 3.1140 3.7282 -6.9256 C.2 1 noname 0.0479 24 C16 0.3852 6.3907 4.1103 C.2 1 noname 0.0511 25 C17 4.6595 3.1593 -8.7583 C.2 1 noname 0.0623 26 N4 3.4100 3.2586 -8.1984 N.2 1 noname -0.2077 27 C18 1.7319 3.7712 -6.4398 C.2 1 noname -0.0090 28 F1 -0.3405 6.2567 5.1818 F 1 noname -0.1621 29 C19 0.6556 3.3244 -7.2982 C.2 1 noname 0.0018 30 C20 1.4069 4.2507 -5.1147 C.2 1 noname 0.0018 31 C21 -0.6920 3.3723 -6.8198 C.2 1 noname 0.0059 32 C22 0.0817 4.2949 -4.6560 C.2 1 noname 0.0059 33 N5 -0.8744 3.8524 -5.5419 N.2 1 noname -0.2437 34 H1 7.4836 6.7102 -3.6018 H 1 noname 0.0846 35 H2 4.3417 4.9082 0.9840 H 1 noname 0.1507 36 H3 3.8981 4.7184 -2.0546 H 1 noname 0.0648 37 H4 3.4076 4.8518 -4.3263 H 1 noname 0.0645 38 H5 3.5916 6.9829 3.1627 H 1 noname 0.0640 39 H6 0.1129 6.3404 0.7261 H 1 noname 0.0640 40 H7 2.2082 6.7274 5.2051 H 1 noname 0.0653 41 H8 -1.2705 6.0849 2.7685 H 1 noname 0.0653 42 H9 4.8003 2.7809 -9.7708 H 1 noname 0.1062 43 H10 0.8595 2.9528 -8.3025 H 1 noname 0.0645 44 H11 2.1896 4.5914 -4.4369 H 1 noname 0.0645 45 H12 -1.5515 3.0534 -7.4095 H 1 noname 0.0839 46 H13 -0.1907 4.6541 -3.6636 H 1 noname 0.0839 @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 1 15 10 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 2 22 18 22 1 23 18 19 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 2 29 23 27 1 30 24 28 1 31 25 26 1 32 27 29 2 33 27 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 5 34 1 39 6 35 1 40 7 36 1 41 15 37 1 42 16 38 1 43 17 39 1 44 20 40 1 45 21 41 1 46 25 42 1 47 29 43 1 48 30 44 1 49 31 45 1 50 32 46 1 @SUBSTRUCTURE 1 noname 1