@MOLECULE 68677842 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0411 4.8901 2.8085 Cl 1 noname -0.0833 2 S1 2.0868 -1.1558 -0.8267 S 1 noname -0.1081 3 S2 1.3808 2.5223 -4.9273 S.3 1 noname -0.1490 4 O1 1.6472 -2.6676 -0.5218 O.2 1 noname -0.1915 5 O2 3.6883 -1.0391 -0.7832 O.2 1 noname -0.1915 6 O3 -4.4580 -3.0179 -1.8642 O.3 1 noname -0.2189 7 O4 -3.5361 -0.9741 -2.0771 O.2 1 noname -0.2559 8 N1 1.4085 -0.1069 0.3464 N.3 1 noname -0.0057 9 N2 0.2670 0.6880 -6.1121 N.2 1 noname -0.2063 10 C1 0.2538 -0.3365 1.0072 C.2 1 noname -0.0631 11 C2 1.9410 1.0561 0.7469 C.2 1 noname -0.0536 12 C3 -0.6169 -1.4923 0.8134 C.3 1 noname -0.0125 13 C4 1.1061 1.5694 1.7586 C.2 1 noname -0.0155 14 C5 0.0251 0.7073 1.9053 C.2 1 noname -0.0190 15 C6 -1.6470 -1.1783 -0.2735 C.3 1 noname -0.0386 16 C7 1.5177 -0.6694 -2.4086 C.2 1 noname 0.0348 17 C8 3.1206 1.7357 0.3176 C.2 1 noname -0.0234 18 C9 1.4207 2.7721 2.4542 C.2 1 noname -0.0053 19 C10 -2.5594 -2.3895 -0.4766 C.3 1 noname 0.0338 20 C11 1.7722 0.6771 -2.7831 C.2 1 noname 0.0574 21 C12 3.4305 2.9533 0.9812 C.2 1 noname -0.0149 22 C13 0.8439 -1.6325 -3.2248 C.2 1 noname 0.0268 23 C14 2.6051 3.4549 2.0365 C.2 1 noname -0.0047 24 C15 1.2997 1.0079 -4.0536 C.2 1 noname 0.0675 25 C16 0.6220 0.1024 -4.9206 C.2 1 noname 0.0483 26 C17 0.3777 -1.2569 -4.5151 C.2 1 noname 0.0130 27 C18 -3.5423 -2.0899 -1.5137 C.2 1 noname 0.1348 28 C19 0.5556 2.0053 -6.3906 C.2 1 noname 0.0790 29 H1 -1.1315 -1.7201 1.7468 H 1 noname 0.0329 30 H2 -0.0184 -2.3511 0.5095 H 1 noname 0.0329 31 H3 -0.7687 0.8151 2.5368 H 1 noname 0.0646 32 H4 -2.2454 -0.3195 0.0304 H 1 noname 0.0276 33 H5 -1.1323 -0.9505 -1.2069 H 1 noname 0.0276 34 H6 3.7110 1.3660 -0.4275 H 1 noname 0.0643 35 H7 0.8332 3.1266 3.2088 H 1 noname 0.0645 36 H8 -3.0741 -2.6173 0.4568 H 1 noname 0.0372 37 H9 -1.9609 -3.2484 -0.7805 H 1 noname 0.0372 38 H10 2.2560 1.3412 -2.1787 H 1 noname 0.0655 39 H11 4.2574 3.4799 0.6996 H 1 noname 0.0638 40 H12 0.6989 -2.5826 -2.8834 H 1 noname 0.0640 41 H13 -0.1058 -1.9181 -5.1229 H 1 noname 0.0646 42 H14 0.3446 2.5434 -7.2310 H 1 noname 0.0959 43 H15 -4.8086 -3.0393 -2.7791 H 1 noname 0.2213 @BOND 1 1 23 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 16 1 6 3 24 1 7 3 28 1 8 6 27 1 9 6 43 1 10 7 27 2 11 8 10 1 12 8 11 1 13 9 25 1 14 9 28 2 15 10 12 1 16 10 14 2 17 11 13 2 18 11 17 1 19 12 15 1 20 12 29 1 21 12 30 1 22 13 14 1 23 13 18 1 24 14 31 1 25 15 19 1 26 15 32 1 27 15 33 1 28 16 20 2 29 16 22 1 30 17 21 2 31 17 34 1 32 18 23 2 33 18 35 1 34 19 27 1 35 19 36 1 36 19 37 1 37 20 24 1 38 20 38 1 39 21 23 1 40 21 39 1 41 22 26 2 42 22 40 1 43 24 25 2 44 25 26 1 45 26 41 1 46 28 42 1 @SUBSTRUCTURE 1 noname 1