@MOLECULE 76968334 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2351 4.5837 -0.6096 Cl 1 noname -0.0586 2 S1 1.5253 -0.3730 0.1533 S 1 noname -0.1110 3 S2 3.2237 -1.7352 -3.4699 S.3 1 noname -0.1540 4 S3 -2.7866 2.6641 1.7480 S 1 noname -0.1174 5 O1 2.0459 -0.8163 1.6042 O.2 1 noname -0.1965 6 O2 0.6827 -1.5605 -0.5219 O.2 1 noname -0.1965 7 O3 -3.3015 1.2772 2.3307 O.2 1 noname -0.1985 8 O4 -2.3493 3.6130 2.9465 O.2 1 noname -0.1985 9 N1 2.9300 -0.0480 -0.8779 N.3 1 noname 0.0117 10 N2 1.6754 1.7095 -2.0036 N.3 1 noname -0.1095 11 N3 -4.0587 3.4200 0.8478 N.3 1 noname -0.0097 12 C1 2.5336 0.5629 -2.1619 C.3 1 noname 0.0873 13 C2 0.5157 1.0749 0.0693 C.2 1 noname 0.0297 14 C3 0.7691 1.9846 -1.0195 C.2 1 noname 0.0734 15 C4 1.9697 -0.4865 -3.1410 C.3 1 noname 0.0239 16 C5 -0.5957 1.2591 0.9479 C.2 1 noname 0.0881 17 C6 -0.0668 3.1238 -1.2258 C.2 1 noname 0.0090 18 C7 -1.4317 2.3857 0.7090 C.2 1 noname 0.0352 19 C8 -1.1829 3.2887 -0.3611 C.2 1 noname 0.0800 20 C9 2.5654 -2.9601 -4.6128 C.3 1 noname 0.0186 21 C10 3.5826 -3.9730 -4.8796 C.2 1 noname -0.0506 22 C11 3.3033 -5.0288 -5.7395 C.2 1 noname -0.0544 23 C12 4.8302 -3.8815 -4.2737 C.2 1 noname -0.0544 24 C13 4.2717 -5.9930 -5.9935 C.2 1 noname -0.0598 25 C14 5.7986 -4.8457 -4.5277 C.2 1 noname -0.0598 26 C15 5.5193 -5.9015 -5.3876 C.2 1 noname -0.0614 27 H1 3.4447 0.9287 -2.6317 H 1 noname 0.0660 28 H2 3.5748 0.5759 -0.3885 H 1 noname 0.1461 29 H3 1.3025 1.9556 -2.8646 H 1 noname 0.1298 30 H4 1.0923 -0.9599 -2.7004 H 1 noname 0.0410 31 H5 1.6891 0.0013 -4.0745 H 1 noname 0.0410 32 H6 -0.7819 0.6112 1.7134 H 1 noname 0.0657 33 H7 0.1300 3.7956 -1.9676 H 1 noname 0.0656 34 H8 1.6880 -3.4336 -4.1722 H 1 noname 0.0430 35 H9 2.2848 -2.4723 -5.5463 H 1 noname 0.0430 36 H10 -4.9628 3.1136 1.2127 H 1 noname 0.1404 37 H11 -3.9819 3.1572 -0.1368 H 1 noname 0.1404 38 H12 2.3878 -5.0959 -6.1841 H 1 noname 0.0625 39 H13 5.0351 -3.1067 -3.6427 H 1 noname 0.0625 40 H14 4.0668 -6.7678 -6.6245 H 1 noname 0.0622 41 H15 6.7141 -4.7786 -4.0831 H 1 noname 0.0622 42 H16 6.2299 -6.6091 -5.5740 H 1 noname 0.0622 @BOND 1 1 19 1 2 2 5 2 3 2 6 2 4 2 9 1 5 2 13 1 6 3 15 1 7 3 20 1 8 4 7 2 9 4 8 2 10 4 11 1 11 4 18 1 12 9 12 1 13 9 28 1 14 10 12 1 15 10 14 1 16 10 29 1 17 11 36 1 18 11 37 1 19 12 15 1 20 12 27 1 21 13 14 1 22 13 16 2 23 14 17 2 24 15 30 1 25 15 31 1 26 16 18 1 27 16 32 1 28 17 19 1 29 17 33 1 30 18 19 2 31 20 21 1 32 20 34 1 33 20 35 1 34 21 22 2 35 21 23 1 36 22 24 1 37 22 38 1 38 23 25 2 39 23 39 1 40 24 26 2 41 24 40 1 42 25 26 1 43 25 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1