@MOLECULE 71737794 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7872 -3.8086 -0.2934 Cl 1 noname -0.0601 2 S1 -0.2425 -4.2842 -0.5527 S 1 noname -0.1186 3 O1 -1.8649 0.7527 -1.9751 O.2 1 noname -0.2738 4 O2 -1.7214 -4.2486 0.0303 O.2 1 noname -0.1986 5 O3 -0.2629 -4.9167 -2.0113 O.2 1 noname -0.1986 6 N1 -0.2353 2.1600 -0.8490 N.3 1 noname -0.1245 7 N2 2.0147 1.1952 -0.8325 N.3 1 noname -0.1170 8 N3 0.7620 -5.2460 0.4797 N.3 1 noname -0.0098 9 C1 1.2278 2.3850 -1.0440 C.3 1 noname 0.0732 10 C2 1.4798 -0.0637 -0.7365 C.2 1 noname 0.0510 11 C3 0.0569 -0.2794 -0.9321 C.2 1 noname 0.0037 12 C4 -0.8020 0.8617 -1.3263 C.2 1 noname 0.0947 13 C5 -1.0104 3.0861 -0.2685 C.2 1 noname -0.0216 14 C6 1.5153 3.0221 -2.4139 C.3 1 noname -0.0350 15 C7 -0.5119 -1.5900 -0.8355 C.2 1 noname 0.0654 16 C8 2.3567 -1.1686 -0.5086 C.2 1 noname 0.0008 17 C9 0.3853 -2.6740 -0.6310 C.2 1 noname 0.0270 18 C10 1.7798 -2.4697 -0.4898 C.2 1 noname 0.0730 19 C11 -2.3696 2.8487 -0.1003 C.2 1 noname -0.0380 20 C12 -0.4553 4.2843 0.1655 C.2 1 noname -0.0415 21 C13 -3.1737 3.8094 0.5018 C.2 1 noname -0.0509 22 C14 -1.2594 5.2450 0.7676 C.2 1 noname -0.0553 23 C15 -2.6186 5.0075 0.9358 C.2 1 noname -0.0647 24 C16 -4.6014 3.5599 0.6785 C.3 1 noname -0.0010 25 H1 1.5568 3.1128 -0.3025 H 1 noname 0.0646 26 H2 2.6310 1.3415 -0.0978 H 1 noname 0.1297 27 H3 2.5889 3.1734 -2.5260 H 1 noname 0.0260 28 H4 1.0039 3.9822 -2.4826 H 1 noname 0.0260 29 H5 1.1570 2.3622 -3.2039 H 1 noname 0.0260 30 H6 -1.5181 -1.7396 -0.9103 H 1 noname 0.0648 31 H7 3.3570 -1.0303 -0.3650 H 1 noname 0.0655 32 H8 -2.7770 1.9694 -0.4188 H 1 noname 0.0642 33 H9 0.5421 4.4586 0.0421 H 1 noname 0.0639 34 H10 -0.8521 6.1243 1.0861 H 1 noname 0.0623 35 H11 -3.2087 5.7125 1.3777 H 1 noname 0.0625 36 H12 -5.0655 3.4005 -0.2948 H 1 noname 0.0279 37 H13 -5.0630 4.4194 1.1647 H 1 noname 0.0279 38 H14 -4.7415 2.6737 1.2974 H 1 noname 0.0279 39 H15 0.1746 -5.8161 1.0916 H 1 noname 0.1404 40 H16 1.3520 -5.8552 -0.0905 H 1 noname 0.1404 @BOND 1 1 18 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 1 9 6 13 1 10 7 9 1 11 7 10 1 12 7 26 1 13 8 39 1 14 8 40 1 15 9 14 1 16 9 25 1 17 10 11 1 18 10 16 2 19 11 12 1 20 11 15 2 21 13 19 1 22 13 20 2 23 14 27 1 24 14 28 1 25 14 29 1 26 15 17 1 27 15 30 1 28 16 18 1 29 16 31 1 30 17 18 2 31 19 21 2 32 19 32 1 33 20 22 1 34 20 33 1 35 21 23 1 36 21 24 1 37 22 23 2 38 22 34 1 39 23 35 1 40 24 36 1 41 24 37 1 42 24 38 1 @SUBSTRUCTURE 1 noname 1