@MOLECULE 59172399 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.5856 6.5463 -3.9907 Cl 1 noname -0.0661 2 Cl2 -0.6141 7.2716 -6.2390 Cl 1 noname -0.0750 3 S1 0.0841 -2.3649 4.9402 S 1 noname -0.0446 4 S2 3.1524 4.2062 -3.9545 S 1 noname -0.0415 5 O1 -1.9477 2.8562 1.1008 O.2 1 noname -0.2494 6 O2 4.2467 5.3896 -4.4628 O.3 1 noname -0.1477 7 O3 0.4687 -3.2869 3.5770 O.3 1 noname -0.1485 8 O4 3.2231 2.9606 -4.9402 O.2 1 noname -0.1673 9 O5 3.5246 3.7380 -2.4813 O.2 1 noname -0.1673 10 O6 -1.0354 -3.1120 5.7867 O.2 1 noname -0.1686 11 O7 1.3848 -2.1729 5.8343 O.2 1 noname -0.1686 12 N1 -0.0099 1.5919 1.7716 N.3 1 noname -0.0738 13 N2 1.1582 1.4064 1.3436 N.2 1 noname -0.1749 14 N3 1.0421 3.7099 -1.9620 N.3 1 noname 0.0343 15 N4 0.0912 3.5503 -1.1588 N.2 1 noname -0.2407 16 C1 -0.4867 1.0198 2.8856 C.2 1 noname 0.0211 17 C2 0.2379 2.8005 -0.1380 C.2 1 noname 0.1231 18 C3 -0.7691 2.4647 0.9591 C.2 1 noname 0.1635 19 C4 1.3859 2.0591 0.2731 C.2 1 noname 0.1052 20 C5 -0.0121 -0.2237 3.2861 C.2 1 noname 0.0628 21 C6 -0.5066 -0.8172 4.4417 C.2 1 noname 0.0392 22 C7 0.6599 4.5318 -2.9490 C.2 1 noname 0.0678 23 C8 1.5506 4.8595 -3.9646 C.2 1 noname 0.0402 24 C9 -1.4560 1.6699 3.6406 C.2 1 noname 0.0185 25 C10 -1.4759 -0.1671 5.1967 C.2 1 noname 0.0322 26 C11 -1.9505 1.0764 4.7962 C.2 1 noname -0.0201 27 C12 2.6328 2.0498 -0.4270 C.3 1 noname -0.0185 28 C13 -0.6271 5.0567 -2.9571 C.2 1 noname 0.0156 29 C14 1.1541 5.7120 -4.9884 C.2 1 noname 0.0636 30 C15 -1.0235 5.9093 -3.9808 C.2 1 noname 0.0536 31 C16 -0.1329 6.2369 -4.9965 C.2 1 noname 0.0223 32 H1 0.6992 -0.7008 2.7321 H 1 noname 0.0657 33 H2 -1.8043 2.5824 3.3467 H 1 noname 0.0640 34 H3 -1.8388 -0.6026 6.0446 H 1 noname 0.0639 35 H4 1.2969 2.8520 -2.3361 H 1 noname 0.1559 36 H5 -2.6618 1.5535 5.3502 H 1 noname 0.0623 37 H6 -1.2807 4.8163 -2.2118 H 1 noname 0.0656 38 H7 2.8682 1.0315 -0.7364 H 1 noname 0.0297 39 H8 2.5604 2.6893 -1.3067 H 1 noname 0.0297 40 H9 3.4204 2.4215 0.2286 H 1 noname 0.0297 41 H10 1.8077 5.9525 -5.7336 H 1 noname 0.0656 42 H11 5.1611 5.0906 -4.2764 H 1 noname 0.2388 43 H12 0.8299 -4.1529 3.8597 H 1 noname 0.2388 @BOND 1 1 30 1 2 2 31 1 3 3 7 1 4 3 10 2 5 3 11 2 6 3 21 1 7 4 6 1 8 4 8 2 9 4 9 2 10 4 23 1 11 5 18 2 12 6 42 1 13 7 43 1 14 12 13 1 15 12 16 1 16 12 18 1 17 13 19 2 18 14 15 1 19 14 22 1 20 14 35 1 21 15 17 2 22 16 20 2 23 16 24 1 24 17 18 1 25 17 19 1 26 19 27 1 27 20 21 1 28 20 32 1 29 21 25 2 30 22 23 1 31 22 28 2 32 23 29 2 33 24 26 2 34 24 33 1 35 25 26 1 36 25 34 1 37 26 36 1 38 27 38 1 39 27 39 1 40 27 40 1 41 28 30 1 42 28 37 1 43 29 31 1 44 29 41 1 45 30 31 2 @SUBSTRUCTURE 1 noname 1