@MOLECULE 76961215 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.5240 -3.8471 -1.5250 Cl 1 noname 0.0070 2 Cl2 2.0644 -3.8333 -4.4552 Cl 1 noname 0.0070 3 S1 3.7811 -5.7723 5.8308 S 1 noname -0.0143 4 S2 5.4970 1.1200 2.6320 S 1 noname -0.0420 5 O1 1.5307 -4.2293 1.4409 O.2 1 noname -0.2800 6 O2 4.2088 -4.7212 7.1348 O.3 1 noname -0.1459 7 O3 5.6890 1.4991 4.2879 O.3 1 noname -0.1484 8 O4 5.0828 -6.6553 5.5233 O.2 1 noname -0.1645 9 O5 2.6942 -6.7411 6.5147 O.2 1 noname -0.1645 10 O6 4.6571 2.3041 1.9478 O.2 1 noname -0.1683 11 O7 6.9408 0.9952 1.9454 O.2 1 noname -0.1683 12 O8 -0.1869 -13.0073 3.5961 O.3 1 noname -0.2195 13 O9 -1.7397 -11.8557 2.4494 O.2 1 noname -0.2604 14 N1 2.3084 -1.8585 0.1531 N.3 1 noname 0.0458 15 N2 2.0553 -6.1201 3.0487 N.2 1 noname -0.2465 16 N3 1.8812 -7.0297 3.8739 N.3 1 noname 0.0195 17 N4 2.2487 -2.8700 -1.9880 N.2 1 noname -0.1731 18 N5 4.2191 -2.9549 -0.7462 N.2 1 noname -0.1731 19 N6 4.2036 -3.8105 -2.9133 N.2 1 noname -0.1689 20 C1 3.1043 -2.7848 2.3127 C.2 1 noname 0.0339 21 C2 4.0141 -2.6079 3.3891 C.2 1 noname 0.0283 22 C3 2.9486 -1.7430 1.3468 C.2 1 noname 0.0444 23 C4 3.4529 -4.7531 4.3980 C.2 1 noname 0.1473 24 C5 4.1542 -3.5972 4.3826 C.2 1 noname 0.0528 25 C6 4.6063 -0.3970 2.5174 C.2 1 noname 0.0480 26 C7 4.7905 -1.4344 3.4444 C.2 1 noname 0.0285 27 C8 2.4395 -4.0381 2.2827 C.2 1 noname 0.1191 28 C9 2.6713 -5.0217 3.2763 C.2 1 noname 0.1219 29 C10 3.6975 -0.5633 1.4716 C.2 1 noname 0.0414 30 C11 2.9112 -2.5824 -0.8407 C.2 1 noname 0.1169 31 C12 1.4691 -8.2727 3.6307 C.2 1 noname 0.0023 32 C13 1.6711 -9.3263 4.5612 C.2 1 noname -0.0314 33 C14 0.6372 -8.4469 2.5125 C.2 1 noname -0.0314 34 C15 0.9983 -10.5477 4.3732 C.2 1 noname -0.0032 35 C16 -0.0444 -9.6339 2.3243 C.2 1 noname -0.0032 36 C17 0.1267 -10.6872 3.2542 C.2 1 noname -0.0233 37 C18 4.8760 -3.5530 -1.7619 C.2 1 noname 0.1228 38 C19 2.8846 -3.4946 -3.0174 C.2 1 noname 0.1228 39 C20 -0.6514 -11.8473 3.0817 C.2 1 noname 0.0787 40 H1 4.8336 -3.4322 5.0823 H 1 noname 0.0647 41 H2 5.4903 -1.3378 4.1762 H 1 noname 0.0646 42 H3 3.6257 0.1698 0.7640 H 1 noname 0.0656 43 H4 1.5111 -1.3093 -0.0308 H 1 noname 0.1373 44 H5 1.9293 -6.7259 4.7727 H 1 noname 0.1559 45 H6 2.2724 -9.2343 5.3843 H 1 noname 0.0640 46 H7 0.4511 -7.7062 1.8422 H 1 noname 0.0640 47 H8 1.0883 -11.2893 5.0769 H 1 noname 0.0631 48 H9 -0.7075 -9.6686 1.5492 H 1 noname 0.0631 49 H10 3.4241 -4.2002 7.4052 H 1 noname 0.2388 50 H11 6.1866 2.3389 4.3752 H 1 noname 0.2388 51 H12 -0.7051 -13.8232 3.4689 H 1 noname 0.2216 @BOND 1 1 37 1 2 2 38 1 3 3 6 1 4 3 8 2 5 3 9 2 6 3 23 1 7 4 7 1 8 4 10 2 9 4 11 2 10 4 25 1 11 5 27 2 12 6 49 1 13 7 50 1 14 12 39 1 15 12 51 1 16 13 39 2 17 14 22 1 18 14 30 1 19 14 43 1 20 15 16 1 21 15 28 2 22 16 31 1 23 16 44 1 24 17 30 2 25 17 38 1 26 18 30 1 27 18 37 2 28 19 37 1 29 19 38 2 30 20 21 2 31 20 22 1 32 20 27 1 33 21 24 1 34 21 26 1 35 22 29 2 36 23 24 2 37 23 28 1 38 24 40 1 39 25 26 2 40 25 29 1 41 26 41 1 42 27 28 1 43 29 42 1 44 31 32 2 45 31 33 1 46 32 34 1 47 32 45 1 48 33 35 2 49 33 46 1 50 34 36 2 51 34 47 1 52 35 36 1 53 35 48 1 54 36 39 1 @SUBSTRUCTURE 1 noname 1