@MOLECULE 76849181 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4199 -1.1272 -4.9629 Cl 1 noname -0.0823 2 S1 3.4922 0.3588 -0.7573 S 1 noname -0.0863 3 S2 3.3891 -2.7584 2.3104 S.3 1 noname -0.1766 4 O1 11.4015 0.8470 4.3289 O.3 1 noname -0.3707 5 O2 9.5530 -1.6418 2.7468 O.2 1 noname -0.2861 6 O3 3.7831 1.5821 0.2519 O.2 1 noname -0.1933 7 O4 4.9159 -0.0791 -1.3656 O.2 1 noname -0.1933 8 N1 8.6704 0.5390 3.5175 N.3 1 noname -0.0598 9 N2 4.7142 -0.8668 1.5203 N.2 1 noname -0.2075 10 N3 2.8371 -0.9793 0.1162 N.3 1 noname 0.1256 11 C1 7.2204 0.4975 3.1130 C.3 1 noname 0.0115 12 C2 9.3032 1.8805 3.3625 C.3 1 noname 0.0294 13 C3 6.7461 -0.9362 2.8031 C.3 1 noname 0.0038 14 C4 10.4979 1.9936 4.3835 C.3 1 noname 0.0606 15 C5 9.6173 -0.6482 3.5025 C.2 1 noname 0.0557 16 C6 10.6834 -0.3920 4.6078 C.3 1 noname 0.1204 17 C7 5.3931 -1.3805 2.5559 C.2 1 noname 0.0385 18 C8 2.4017 0.8089 -2.0432 C.2 1 noname 0.0180 19 C9 3.5622 -1.4339 1.1513 C.2 1 noname 0.1039 20 C10 4.8529 -2.4845 3.2504 C.2 1 noname 0.0389 21 C11 1.9237 -0.2435 -2.8923 C.2 1 noname 0.0466 22 C12 2.0008 2.1751 -2.2125 C.2 1 noname 0.0143 23 C13 1.0137 0.0757 -3.9399 C.2 1 noname 0.0016 24 C14 2.3633 -1.6203 -2.6856 C.3 1 noname 0.0240 25 C15 1.0910 2.4993 -3.2610 C.2 1 noname -0.0388 26 C16 0.6136 1.4422 -4.1059 C.2 1 noname 0.0012 27 H1 6.6084 0.9182 3.9108 H 1 noname 0.0439 28 H2 7.0366 1.1773 2.2810 H 1 noname 0.0439 29 H3 8.5678 2.6561 3.5764 H 1 noname 0.0459 30 H4 9.6803 1.9585 2.3428 H 1 noname 0.0459 31 H5 7.2411 -1.6361 3.4762 H 1 noname 0.0345 32 H6 7.2308 -1.0747 1.8367 H 1 noname 0.0345 33 H7 10.1033 2.0975 5.3943 H 1 noname 0.0580 34 H8 11.0473 2.9107 4.1712 H 1 noname 0.0580 35 H9 10.1907 -0.3161 5.5771 H 1 noname 0.0664 36 H10 11.3774 -1.2324 4.6043 H 1 noname 0.0664 37 H11 5.2095 -2.9826 4.0659 H 1 noname 0.0759 38 H12 1.9422 -0.7604 0.4198 H 1 noname 0.1530 39 H13 2.3602 2.9021 -1.5937 H 1 noname 0.0639 40 H14 1.4986 -2.2504 -2.4773 H 1 noname 0.0280 41 H15 2.8668 -1.9795 -3.5832 H 1 noname 0.0280 42 H16 3.0527 -1.6589 -1.8422 H 1 noname 0.0280 43 H17 0.7860 3.4615 -3.4074 H 1 noname 0.0623 44 H18 -0.0379 1.6728 -4.8560 H 1 noname 0.0638 @BOND 1 1 23 1 2 2 6 2 3 2 7 2 4 2 10 1 5 2 18 1 6 3 19 1 7 3 20 1 8 4 14 1 9 4 16 1 10 5 15 2 11 8 11 1 12 8 12 1 13 8 15 1 14 9 17 1 15 9 19 2 16 10 19 1 17 10 38 1 18 11 13 1 19 11 27 1 20 11 28 1 21 12 14 1 22 12 29 1 23 12 30 1 24 13 17 1 25 13 31 1 26 13 32 1 27 14 33 1 28 14 34 1 29 15 16 1 30 16 35 1 31 16 36 1 32 17 20 2 33 18 21 2 34 18 22 1 35 20 37 1 36 21 23 1 37 21 24 1 38 22 25 2 39 22 39 1 40 23 26 2 41 24 40 1 42 24 41 1 43 24 42 1 44 25 26 1 45 25 43 1 46 26 44 1 @SUBSTRUCTURE 1 noname 1