@MOLECULE 71587619 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.3196 -0.0302 3.9165 Cl 1 noname -0.0770 2 S1 -4.0708 -5.1788 0.7016 S 1 noname -0.0430 3 S2 1.8593 3.9548 -0.9153 S 1 noname -0.0437 4 O1 -1.1249 -2.9753 -2.1055 O.2 1 noname -0.2871 5 O2 -5.5109 -5.9983 0.3688 O.3 1 noname -0.1478 6 O3 -3.1121 -6.1172 1.5552 O.2 1 noname -0.1675 7 O4 -3.3542 -4.7905 -0.6636 O.2 1 noname -0.1675 8 O5 3.4492 3.6683 -1.4115 O.3 1 noname -0.1485 9 O6 1.1239 4.8651 -1.9917 O.2 1 noname -0.1685 10 O7 1.8685 4.6984 0.4901 O.2 1 noname -0.1685 11 N1 -2.6583 -2.6026 0.5075 N.3 1 noname 0.0308 12 N2 -2.1100 -1.4739 0.4849 N.2 1 noname -0.2569 13 C1 -0.3740 0.0144 -0.4411 C.2 1 noname 0.0183 14 C2 1.0475 0.0101 -0.6431 C.2 1 noname 0.0170 15 C3 -1.1263 -1.2586 -0.2971 C.2 1 noname 0.0704 16 C4 -3.6602 -2.5948 1.3973 C.2 1 noname 0.0552 17 C5 -4.4194 -3.7415 1.5991 C.2 1 noname 0.0294 18 C6 1.7612 1.2341 -0.7617 C.2 1 noname 0.0408 19 C7 1.0217 2.4485 -0.7651 C.2 1 noname 0.0422 20 C8 -1.1138 1.2268 -0.4596 C.2 1 noname 0.0036 21 C9 1.6875 -1.2152 -0.8335 C.2 1 noname -0.0082 22 C10 -5.7389 -2.5785 3.2432 C.2 1 noname -0.0193 23 C11 -0.4016 2.4444 -0.6467 C.2 1 noname 0.0305 24 C12 -5.4588 -3.7333 2.5221 C.2 1 noname 0.0271 25 C13 -0.4836 -2.2831 -1.2857 C.2 1 noname 0.1018 26 C14 -3.9403 -1.4399 2.1184 C.2 1 noname 0.0045 27 C15 0.9744 -2.3238 -1.1229 C.2 1 noname 0.0409 28 C16 -4.9796 -1.4318 3.0413 C.2 1 noname 0.0169 29 C17 -6.8305 -2.5700 4.2126 C.3 1 noname 0.0059 30 H1 2.7780 1.2407 -0.8422 H 1 noname 0.0646 31 H2 -2.1270 1.2247 -0.3421 H 1 noname 0.0630 32 H3 2.6728 -1.2717 -0.7558 H 1 noname 0.0630 33 H4 -6.0159 -4.5748 2.6702 H 1 noname 0.0643 34 H5 -0.9138 3.3251 -0.6967 H 1 noname 0.0640 35 H6 -3.3832 -0.5985 1.9702 H 1 noname 0.0656 36 H7 -2.0058 -3.2740 0.7612 H 1 noname 0.1559 37 H8 1.4472 -3.1872 -1.2281 H 1 noname 0.0664 38 H9 -7.7683 -2.7979 3.7058 H 1 noname 0.0280 39 H10 -6.8977 -1.5854 4.6755 H 1 noname 0.0280 40 H11 -6.6407 -3.3202 4.9802 H 1 noname 0.0280 41 H12 -5.3057 -6.8859 0.0076 H 1 noname 0.2388 42 H13 3.9085 4.5235 -1.5459 H 1 noname 0.2388 @BOND 1 1 28 1 2 2 5 1 3 2 6 2 4 2 7 2 5 2 17 1 6 3 8 1 7 3 9 2 8 3 10 2 9 3 19 1 10 4 25 2 11 5 41 1 12 8 42 1 13 11 12 1 14 11 16 1 15 11 36 1 16 12 15 2 17 13 14 2 18 13 15 1 19 13 20 1 20 14 18 1 21 14 21 1 22 15 25 1 23 16 17 2 24 16 26 1 25 17 24 1 26 18 19 2 27 18 30 1 28 19 23 1 29 20 23 2 30 20 31 1 31 21 27 2 32 21 32 1 33 22 24 2 34 22 28 1 35 22 29 1 36 23 34 1 37 24 33 1 38 25 27 1 39 26 28 2 40 26 35 1 41 27 37 1 42 29 38 1 43 29 39 1 44 29 40 1 @SUBSTRUCTURE 1 noname 1