@MOLECULE 91667967 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9459 -3.7317 -0.2628 Cl 1 noname -0.0601 2 S1 -0.3004 -4.3152 -0.5252 S 1 noname -0.1186 3 O1 -1.3666 0.6695 -2.4348 O.2 1 noname -0.2738 4 O2 -1.8057 -4.2679 0.0294 O.2 1 noname -0.1986 5 O3 -0.2663 -4.9659 -1.9930 O.2 1 noname -0.1986 6 N1 -0.1603 2.0899 -1.0171 N.3 1 noname -0.1254 7 N2 1.9881 1.1449 -0.6437 N.3 1 noname -0.1170 8 N3 0.5899 -5.3613 0.5749 N.3 1 noname -0.0098 9 C1 1.2768 2.2932 -1.0772 C.3 1 noname 0.0732 10 C2 1.5009 -0.1109 -0.7566 C.2 1 noname 0.0510 11 C3 0.1495 -0.3089 -1.0906 C.2 1 noname 0.0037 12 C4 -0.5422 0.8374 -1.5146 C.2 1 noname 0.0947 13 C5 -1.0119 3.0525 -0.4200 C.2 1 noname -0.0269 14 C6 1.5937 2.9525 -2.4459 C.3 1 noname -0.0350 15 C7 -0.4308 -1.5835 -0.8946 C.2 1 noname 0.0654 16 C8 2.3269 -1.1987 -0.4804 C.2 1 noname 0.0008 17 C9 0.4007 -2.6916 -0.5924 C.2 1 noname 0.0270 18 C10 -2.4281 2.8762 -0.2138 C.2 1 noname -0.0305 19 C11 1.7987 -2.4940 -0.4470 C.2 1 noname 0.0730 20 C12 -0.4847 4.2995 0.0824 C.2 1 noname -0.0348 21 C13 -3.2123 3.8665 0.4246 C.2 1 noname -0.0596 22 C14 -3.2220 1.7117 -0.6319 C.3 1 noname 0.0059 23 C15 -1.2708 5.2812 0.6978 C.2 1 noname -0.0631 24 C16 -2.6383 5.0608 0.8575 C.2 1 noname -0.0615 25 H1 1.6918 2.9516 -0.3292 H 1 noname 0.0646 26 H2 2.8158 1.2938 -0.1640 H 1 noname 0.1297 27 H3 2.6627 3.1268 -2.5458 H 1 noname 0.0260 28 H4 1.0804 3.9224 -2.5288 H 1 noname 0.0260 29 H5 1.2420 2.3177 -3.2613 H 1 noname 0.0260 30 H6 -1.4470 -1.7069 -0.9592 H 1 noname 0.0648 31 H7 3.3213 -1.0451 -0.3133 H 1 noname 0.0655 32 H8 0.4853 4.6019 0.0151 H 1 noname 0.0639 33 H9 -4.2286 3.7651 0.5702 H 1 noname 0.0625 34 H10 -2.7174 0.8055 -0.2842 H 1 noname 0.0280 35 H11 -4.2144 1.7691 -0.1847 H 1 noname 0.0280 36 H12 -3.2444 1.6476 -1.7197 H 1 noname 0.0280 37 H13 -0.8477 6.1599 1.0101 H 1 noname 0.0623 38 H14 -3.2324 5.7763 1.2765 H 1 noname 0.0622 39 H15 -0.0689 -5.8998 1.1411 H 1 noname 0.1404 40 H16 1.1778 -6.0006 0.0362 H 1 noname 0.1404 @BOND 1 1 19 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 18 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 19 1 29 16 31 1 30 17 19 2 31 18 21 2 32 18 22 1 33 20 23 1 34 20 32 1 35 21 24 1 36 21 33 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 24 2 41 23 37 1 42 24 38 1 @SUBSTRUCTURE 1 noname 1