@MOLECULE 71712270 41 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4550 -3.4578 0.0148 Cl 1 noname -0.0806 2 S1 -0.5670 -3.8072 -3.9261 S.3 1 noname -0.1712 3 O1 -1.4808 -5.4013 3.0147 O.3 1 noname -0.2033 4 O2 -3.3778 -4.8559 1.9299 O.2 1 noname -0.2463 5 O3 -2.7322 -7.9905 -1.8143 O.3 1 noname -0.2211 6 O4 -3.3406 -6.3336 -0.4152 O.2 1 noname -0.2622 7 N1 -2.1801 -3.0286 0.0411 N.3 1 noname -0.2836 8 C1 -1.5025 -1.9614 -0.8066 C.3 1 noname 0.0010 9 C2 -1.7599 -1.8839 -2.3594 C.3 1 noname -0.0247 10 C3 -3.1089 -3.9086 -0.7504 C.3 1 noname 0.0221 11 C4 -2.0258 -3.2845 -3.0104 C.3 1 noname 0.0257 12 C5 -1.3556 -3.7553 1.0928 C.3 1 noname 0.1237 13 C6 -2.5004 -4.4473 -2.0776 C.2 1 noname -0.0024 14 C7 -0.4252 -2.8259 1.8610 C.2 1 noname -0.0097 15 C8 -2.1414 -4.7200 2.0545 C.2 1 noname 0.1505 16 C9 -2.3966 -5.7380 -2.3815 C.2 1 noname 0.0613 17 C10 0.9192 -2.6138 1.3737 C.2 1 noname -0.0009 18 C11 -0.8702 -2.0890 3.0192 C.2 1 noname -0.0392 19 C12 -2.8376 -6.6804 -1.5058 C.2 1 noname 0.0920 20 C13 1.7964 -1.7026 2.0251 C.2 1 noname -0.0247 21 C14 -0.0003 -1.1852 3.6944 C.2 1 noname -0.0553 22 C15 1.3220 -1.0042 3.1829 C.2 1 noname -0.0508 23 C16 -2.1394 -5.7389 4.2265 C.3 1 noname 0.0454 24 H1 -1.6723 -0.9813 -0.3608 H 1 noname 0.0431 25 H2 -0.4386 -2.1388 -0.6495 H 1 noname 0.0431 26 H3 -2.6065 -1.2257 -2.5550 H 1 noname 0.0294 27 H4 -0.9174 -1.3987 -2.8522 H 1 noname 0.0294 28 H5 -4.0284 -3.3648 -0.9668 H 1 noname 0.0478 29 H6 -3.3966 -4.7660 -0.1420 H 1 noname 0.0478 30 H7 -2.7800 -3.1877 -3.7914 H 1 noname 0.0461 31 H8 -0.7435 -4.4768 0.5425 H 1 noname 0.0629 32 H9 -1.9983 -6.0126 -3.2452 H 1 noname 0.0686 33 H10 0.4929 -3.8951 -3.0784 H 1 noname 0.1028 34 H11 -1.8230 -2.2173 3.3599 H 1 noname 0.0626 35 H12 2.7424 -1.5498 1.6756 H 1 noname 0.0638 36 H13 -0.3135 -0.6793 4.5229 H 1 noname 0.0622 37 H14 1.9495 -0.3557 3.6583 H 1 noname 0.0623 38 H15 -1.4521 -6.2832 4.8742 H 1 noname 0.0536 39 H16 -3.0048 -6.3645 4.0077 H 1 noname 0.0536 40 H17 -2.4670 -4.8282 4.7280 H 1 noname 0.0536 41 H18 -2.6186 -8.6540 -1.1021 H 1 noname 0.2216 @BOND 1 1 17 1 2 11 2 1 3 2 33 1 4 3 15 1 5 3 23 1 6 4 15 2 7 5 19 1 8 5 41 1 9 6 19 2 10 7 8 1 11 7 10 1 12 7 12 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 11 1 17 9 26 1 18 9 27 1 19 10 13 1 20 10 28 1 21 10 29 1 22 11 13 1 23 11 30 1 24 12 14 1 25 12 15 1 26 12 31 1 27 13 16 2 28 14 17 1 29 14 18 2 30 16 19 1 31 16 32 1 32 17 20 2 33 18 21 1 34 18 34 1 35 20 22 1 36 20 35 1 37 21 22 2 38 21 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1