@MOLECULE 69175940 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.4996 -4.4695 -3.0201 Cl 1 noname -0.0593 2 S1 8.0164 -3.8575 -0.9418 S 1 noname -0.0947 3 O1 8.7796 -3.3182 0.3642 O.2 1 noname -0.1942 4 O2 7.2041 -5.1656 -0.5063 O.2 1 noname -0.1942 5 O3 2.1905 2.4092 -3.9465 O.3 1 noname -0.3640 6 O4 7.3160 1.3033 -0.0330 O.3 1 noname -0.2182 7 O5 5.3658 1.9160 -0.9785 O.2 1 noname -0.2584 8 N1 3.9306 0.2986 -2.3882 N.3 1 noname -0.1225 9 N2 9.1059 -4.2879 -2.2064 N.3 1 noname 0.0787 10 C1 6.8592 -2.6260 -1.5117 C.2 1 noname 0.0287 11 C2 4.8910 -0.6422 -2.1144 C.2 1 noname 0.0569 12 C3 6.0327 -0.3128 -1.3307 C.2 1 noname 0.0088 13 C4 7.0091 -1.2987 -1.0696 C.2 1 noname 0.0718 14 C5 5.7554 -2.9391 -2.3361 C.2 1 noname 0.0761 15 C6 4.7920 -1.9614 -2.6108 C.2 1 noname 0.0022 16 C7 2.7782 0.1070 -3.1844 C.3 1 noname 0.0472 17 C8 10.3385 -4.8836 -2.1237 C.2 1 noname -0.0242 18 C9 1.8884 1.2455 -3.3362 C.2 1 noname 0.0478 19 C10 6.2202 1.0273 -0.7717 C.2 1 noname 0.0874 20 C11 11.1084 -4.9980 -3.3205 C.2 1 noname -0.0462 21 C12 10.9125 -5.3234 -0.8896 C.2 1 noname -0.0462 22 C13 0.5547 1.2206 -2.9577 C.2 1 noname 0.0062 23 C14 12.4854 -5.3737 -3.2588 C.2 1 noname -0.0598 24 C15 12.2761 -5.7083 -0.8385 C.2 1 noname -0.0598 25 C16 0.0315 2.4239 -3.3803 C.2 1 noname 0.0004 26 C17 1.0623 3.1350 -3.9853 C.2 1 noname 0.0385 27 C18 13.0725 -5.7013 -2.0143 C.2 1 noname -0.0745 28 H1 7.8348 -1.0696 -0.5265 H 1 noname 0.0649 29 H2 3.9898 -2.2217 -3.1820 H 1 noname 0.0655 30 H3 4.3574 1.1346 -2.6329 H 1 noname 0.1286 31 H4 2.2147 -0.7469 -2.8085 H 1 noname 0.0503 32 H5 3.1849 -0.1066 -4.1729 H 1 noname 0.0503 33 H6 9.1342 -3.5763 -2.8649 H 1 noname 0.1506 34 H7 10.6912 -4.8158 -4.2337 H 1 noname 0.0639 35 H8 10.3482 -5.3329 -0.0434 H 1 noname 0.0639 36 H9 0.0646 0.4708 -2.4700 H 1 noname 0.0647 37 H10 13.0446 -5.4057 -4.1113 H 1 noname 0.0623 38 H11 12.6884 -5.9926 0.0501 H 1 noname 0.0623 39 H12 -0.9335 2.7353 -3.2697 H 1 noname 0.0644 40 H13 0.9744 4.0648 -4.3954 H 1 noname 0.0900 41 H14 14.0647 -5.9318 -1.9616 H 1 noname 0.0622 42 H15 7.2708 1.9761 0.6782 H 1 noname 0.2216 @BOND 1 1 14 1 2 2 3 2 3 2 4 2 4 2 9 1 5 2 10 1 6 5 18 1 7 5 26 1 8 6 19 1 9 6 42 1 10 7 19 2 11 8 11 1 12 8 16 1 13 8 30 1 14 9 17 1 15 9 33 1 16 10 13 1 17 10 14 2 18 11 12 1 19 11 15 2 20 12 13 2 21 12 19 1 22 13 28 1 23 14 15 1 24 15 29 1 25 16 18 1 26 16 31 1 27 16 32 1 28 17 20 2 29 17 21 1 30 18 22 2 31 20 23 1 32 20 34 1 33 21 24 2 34 21 35 1 35 22 25 1 36 22 36 1 37 23 27 2 38 23 37 1 39 24 27 1 40 24 38 1 41 25 26 2 42 25 39 1 43 26 40 1 44 27 41 1 @SUBSTRUCTURE 1 noname 1