@MOLECULE 76968335 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2310 4.5779 -0.6060 Cl 1 noname -0.0586 2 S1 1.5485 -0.3675 0.1425 S 1 noname -0.1110 3 S2 4.7809 -0.4550 -3.2526 S.3 1 noname -0.1540 4 S3 -2.7284 2.6988 1.7968 S 1 noname -0.1174 5 O1 2.0888 -0.7844 1.5936 O.2 1 noname -0.1965 6 O2 0.6994 -1.5619 -0.5120 O.2 1 noname -0.1965 7 O3 -3.2436 1.3204 2.3991 O.2 1 noname -0.1985 8 O4 -2.2564 3.6506 2.9798 O.2 1 noname -0.1985 9 N1 2.9464 -0.0407 -0.8922 N.3 1 noname 0.0117 10 N2 1.6635 1.7006 -2.0180 N.3 1 noname -0.1095 11 N3 -4.0124 3.4614 0.9196 N.3 1 noname -0.0097 12 C1 2.4913 0.5346 -2.1661 C.3 1 noname 0.0873 13 C2 0.5309 1.0762 0.0663 C.2 1 noname 0.0297 14 C3 0.7605 1.9723 -1.0374 C.2 1 noname 0.0734 15 C4 3.7257 0.9716 -2.9506 C.3 1 noname 0.0239 16 C5 -0.5586 1.2769 0.9674 C.2 1 noname 0.0881 17 C6 -0.0784 3.1071 -1.2460 C.2 1 noname 0.0090 18 C7 -1.3989 2.4012 0.7307 C.2 1 noname 0.0352 19 C8 -1.1737 3.2865 -0.3599 C.2 1 noname 0.0800 20 C9 6.2364 0.0604 -4.1777 C.3 1 noname 0.0186 21 C10 7.0923 -1.0968 -4.4227 C.2 1 noname -0.0506 22 C11 8.2827 -0.9447 -5.1241 C.2 1 noname -0.0544 23 C12 6.7168 -2.3505 -3.9545 C.2 1 noname -0.0544 24 C13 9.0976 -2.0464 -5.3573 C.2 1 noname -0.0598 25 C14 7.5317 -3.4522 -4.1877 C.2 1 noname -0.0598 26 C15 8.7221 -3.3001 -4.8891 C.2 1 noname -0.0614 27 H1 1.9920 -0.2447 -2.7443 H 1 noname 0.0660 28 H2 3.5700 0.6197 -0.4236 H 1 noname 0.1461 29 H3 1.2881 1.9420 -2.8792 H 1 noname 0.1298 30 H4 3.4170 1.4033 -3.9027 H 1 noname 0.0410 31 H5 4.2767 1.7160 -2.3759 H 1 noname 0.0410 32 H6 -0.7275 0.6416 1.7474 H 1 noname 0.0657 33 H7 0.1019 3.7656 -2.0038 H 1 noname 0.0656 34 H8 5.9277 0.4921 -5.1298 H 1 noname 0.0430 35 H9 6.7875 0.8048 -3.6030 H 1 noname 0.0430 36 H10 -4.9116 3.1427 1.2861 H 1 noname 0.1404 37 H11 -3.9417 3.2159 -0.0700 H 1 noname 0.1404 38 H12 8.5582 -0.0247 -5.4677 H 1 noname 0.0625 39 H13 5.8433 -2.4621 -3.4398 H 1 noname 0.0625 40 H14 9.9711 -1.9348 -5.8720 H 1 noname 0.0622 41 H15 7.2561 -4.3722 -3.8441 H 1 noname 0.0622 42 H16 9.3200 -4.1085 -5.0602 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