@MOLECULE 121488133 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.6272 9.1084 3.5014 Cl 1 noname -0.0849 2 S1 -3.3002 3.4163 2.7342 S.3 1 noname -0.1195 3 O1 -2.4215 -3.0898 -1.4410 O.3 1 noname -0.2680 4 O2 0.2310 -3.6705 -0.9960 O.3 1 noname -0.2672 5 N1 -0.5121 2.6856 -0.8721 N.3 1 noname -0.2989 6 C1 -1.5882 1.6835 -0.5855 C.3 1 noname 0.0357 7 C2 -1.0974 0.2902 -0.7913 C.2 1 noname -0.0512 8 C3 0.7815 2.4754 -0.1525 C.3 1 noname 0.0026 9 C4 1.3061 1.0190 -0.2109 C.3 1 noname 0.0155 10 C5 0.2885 -0.0184 -0.5623 C.2 1 noname -0.0492 11 C6 -2.1138 1.8348 0.8611 C.3 1 noname -0.0239 12 C7 -2.0362 -0.7581 -1.1160 C.2 1 noname -0.0141 13 C8 -0.2658 2.7379 -2.3122 C.3 1 noname -0.0127 14 C9 -2.6884 3.2402 1.0505 C.3 1 noname -0.0002 15 C10 0.7569 -1.3622 -0.6383 C.2 1 noname -0.0215 16 C11 -1.5603 -2.0869 -1.1671 C.2 1 noname 0.0205 17 C12 -0.1851 -2.3877 -0.9343 C.2 1 noname 0.0247 18 C13 -3.9498 5.0054 2.9483 C.2 1 noname -0.0247 19 C14 -2.9755 -3.5820 -0.2298 C.3 1 noname 0.0424 20 C15 0.6298 -3.9754 -2.3243 C.3 1 noname 0.0424 21 C16 -4.4849 5.3778 4.1759 C.2 1 noname -0.0294 22 C17 -3.9366 5.9097 1.8928 C.2 1 noname -0.0294 23 C18 -5.0069 6.6545 4.3480 C.2 1 noname -0.0207 24 C19 -4.4586 7.1864 2.0649 C.2 1 noname -0.0207 25 C20 -4.9937 7.5588 3.2925 C.2 1 noname -0.0120 26 H1 -2.4502 1.8755 -1.2324 H 1 noname 0.0518 27 H2 0.6722 2.7808 0.8881 H 1 noname 0.0434 28 H3 1.5454 3.1251 -0.5798 H 1 noname 0.0434 29 H4 1.7729 0.7626 0.7401 H 1 noname 0.0329 30 H5 2.0939 0.9288 -0.9588 H 1 noname 0.0329 31 H6 -2.8940 1.0958 1.0434 H 1 noname 0.0294 32 H7 -1.2949 1.6794 1.5634 H 1 noname 0.0294 33 H8 -3.0159 -0.5447 -1.3032 H 1 noname 0.0654 34 H9 0.5171 3.4670 -2.5207 H 1 noname 0.0394 35 H10 -1.1810 3.0302 -2.8270 H 1 noname 0.0394 36 H11 0.0502 1.7553 -2.6626 H 1 noname 0.0394 37 H12 -3.5073 3.3956 0.3482 H 1 noname 0.0384 38 H13 -1.9082 3.9793 0.8682 H 1 noname 0.0384 39 H14 1.7408 -1.5833 -0.4847 H 1 noname 0.0654 40 H15 -3.6709 -4.3918 -0.4509 H 1 noname 0.0535 41 H16 -3.5051 -2.7777 0.2808 H 1 noname 0.0535 42 H17 -2.1759 -3.9545 0.4105 H 1 noname 0.0535 43 H18 0.9659 -5.0111 -2.3741 H 1 noname 0.0535 44 H19 -0.2149 -3.8346 -2.9987 H 1 noname 0.0535 45 H20 1.4447 -3.3144 -2.6198 H 1 noname 0.0535 46 H21 -4.4946 4.7142 4.9505 H 1 noname 0.0634 47 H22 -3.5439 5.6364 0.9920 H 1 noname 0.0634 48 H23 -5.3996 6.9278 5.2489 H 1 noname 0.0638 49 H24 -4.4489 7.8500 1.2903 H 1 noname 0.0638 @BOND 1 1 25 1 2 2 14 1 3 2 18 1 4 3 16 1 5 3 19 1 6 4 17 1 7 4 20 1 8 5 6 1 9 5 8 1 10 5 13 1 11 6 7 1 12 6 11 1 13 6 26 1 14 7 10 1 15 7 12 2 16 8 9 1 17 8 27 1 18 8 28 1 19 9 10 1 20 9 29 1 21 9 30 1 22 10 15 2 23 11 14 1 24 11 31 1 25 11 32 1 26 12 16 1 27 12 33 1 28 13 34 1 29 13 35 1 30 13 36 1 31 14 37 1 32 14 38 1 33 15 17 1 34 15 39 1 35 16 17 2 36 18 21 2 37 18 22 1 38 19 40 1 39 19 41 1 40 19 42 1 41 20 43 1 42 20 44 1 43 20 45 1 44 21 23 1 45 21 46 1 46 22 24 2 47 22 47 1 48 23 25 2 49 23 48 1 50 24 25 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1