@MOLECULE 71300757 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.2878 6.4401 -2.0736 Cl 1 noname 0.0000 2 S1 3.6447 4.2314 -5.0426 S 1 noname 0.0000 3 O1 3.4315 5.6966 -5.6221 O.2 1 noname 0.0000 4 O2 4.7896 3.4971 -5.8660 O.2 1 noname 0.0000 5 O3 3.5662 4.4326 -1.1213 O.3 1 noname 0.0000 6 O4 5.6819 5.9300 4.4012 O.3 1 noname 0.0000 7 N1 4.0824 4.3262 -3.4597 N.2 1 noname 0.0000 8 N2 5.4179 5.7030 3.1851 N.2 1 noname 0.0000 9 C1 -1.4422 1.1432 -5.5191 C.3 1 noname 0.0000 10 C2 -0.1982 1.8985 -5.4025 C.2 1 noname 0.0000 11 C3 -1.1234 -0.3186 -5.8388 C.3 1 noname 0.0000 12 C4 -2.2113 1.2204 -4.1987 C.3 1 noname 0.0000 13 C5 -2.2957 1.7364 -6.6418 C.3 1 noname 0.0000 14 C6 0.3533 2.5066 -6.5242 C.2 1 noname 0.0000 15 C7 0.4347 2.0094 -4.1699 C.2 1 noname 0.0000 16 C8 2.1706 3.3365 -5.1806 C.2 1 noname 0.0000 17 C9 1.5377 3.2256 -6.4132 C.2 1 noname 0.0000 18 C10 1.6191 2.7284 -4.0590 C.2 1 noname 0.0000 19 C11 5.1697 4.9062 -3.1326 C.2 1 noname 0.0000 20 C12 5.6501 5.0446 -1.7549 C.2 1 noname 0.0000 21 C13 6.0993 5.5202 -4.0875 C.2 1 noname 0.0000 22 C14 4.7513 4.8952 -0.7690 C.2 1 noname 0.0000 23 C15 6.9533 5.4324 -1.5078 C.2 1 noname 0.0000 24 C16 4.9282 5.1720 0.5757 C.2 1 noname 0.0000 25 C17 7.2920 6.0315 -3.7206 C.2 1 noname 0.0000 26 C18 7.7547 5.9376 -2.4510 C.2 1 noname 0.0000 27 C19 5.4992 6.4425 0.9260 C.2 1 noname 0.0000 28 C20 4.5367 4.1929 1.5430 C.2 1 noname 0.0000 29 C21 5.7706 6.6932 2.2909 C.2 1 noname 0.0000 30 C22 4.8095 4.4910 2.9087 C.2 1 noname 0.0000 31 H1 -3.2245 1.1726 -6.7288 H 1 noname 0.0000 32 H2 -2.5229 2.7779 -6.4140 H 1 noname 0.0000 33 H3 -1.7478 1.6814 -7.5825 H 1 noname 0.0000 34 H4 -3.1401 0.6566 -4.2857 H 1 noname 0.0000 35 H5 -2.4385 2.2619 -3.9709 H 1 noname 0.0000 36 H6 -1.6033 0.7978 -3.3988 H 1 noname 0.0000 37 H7 -2.0521 -0.8825 -5.9258 H 1 noname 0.0000 38 H8 -0.5754 -0.3736 -6.7795 H 1 noname 0.0000 39 H9 -0.5153 -0.7412 -5.0389 H 1 noname 0.0000 40 H10 -0.1111 2.4252 -7.4287 H 1 noname 0.0000 41 H11 0.0299 1.5631 -3.3469 H 1 noname 0.0000 42 H12 1.9425 3.6719 -7.2363 H 1 noname 0.0000 43 H13 2.0835 2.8098 -3.1545 H 1 noname 0.0000 44 H14 5.8398 5.5608 -5.0420 H 1 noname 0.0000 45 H15 7.3099 5.3315 -0.5898 H 1 noname 0.0000 46 H16 7.8467 6.4899 -4.4004 H 1 noname 0.0000 47 H17 5.6967 7.1216 0.2333 H 1 noname 0.0000 48 H18 4.0967 3.3475 1.2753 H 1 noname 0.0000 49 H19 6.1926 7.5372 2.5902 H 1 noname 0.0000 50 H20 4.5735 3.8567 3.6313 H 1 noname 0.0000 51 H21 2.9936 4.3639 -0.3289 H 1 noname 0.0000 52 H22 5.3923 5.1686 4.9460 H 1 noname 0.0000 @BOND 1 1 26 1 2 2 3 2 3 2 4 2 4 2 7 1 5 2 16 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 52 1 10 7 19 2 11 8 29 2 12 8 30 1 13 9 10 1 14 9 11 1 15 9 12 1 16 9 13 1 17 10 14 2 18 10 15 1 19 11 37 1 20 11 38 1 21 11 39 1 22 12 34 1 23 12 35 1 24 12 36 1 25 13 31 1 26 13 32 1 27 13 33 1 28 14 17 1 29 14 40 1 30 15 18 2 31 15 41 1 32 16 17 2 33 16 18 1 34 17 42 1 35 18 43 1 36 19 20 1 37 19 21 1 38 20 22 2 39 20 23 1 40 21 25 2 41 21 44 1 42 22 24 1 43 23 26 2 44 23 45 1 45 24 27 2 46 24 28 1 47 25 26 1 48 25 46 1 49 27 29 1 50 27 47 1 51 28 30 2 52 28 48 1 53 29 49 1 54 30 50 1 @SUBSTRUCTURE 1 noname 1