@MOLECULE 71587475 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.4998 6.7650 3.3172 Cl 1 noname -0.0757 2 S1 -1.4936 -3.5215 3.9644 S 1 noname -0.0446 3 S2 -0.0894 6.2578 -2.8453 S 1 noname -0.0331 4 O1 -3.0929 1.3937 -0.4370 O.2 1 noname -0.2514 5 O2 0.1895 -3.5771 3.8219 O.3 1 noname -0.1485 6 O3 -2.0716 -5.0023 4.0004 O.2 1 noname -0.1686 7 O4 -1.8872 -2.7661 5.3069 O.2 1 noname -0.1686 8 O5 0.1537 7.7874 -3.5215 O.3 1 noname -0.1470 9 O6 1.1334 5.3127 -3.2191 O.2 1 noname -0.1663 10 O7 -1.4356 5.6336 -3.4165 O.2 1 noname -0.1663 11 N1 -1.2676 -0.0000 0.3239 N.3 1 noname -0.0750 12 N2 -0.0083 0.0137 0.2932 N.2 1 noname -0.1886 13 N3 -0.5636 3.0868 -0.2201 N.2 1 noname -0.1636 14 N4 -0.4246 4.0858 -0.9064 N.2 1 noname -0.1578 15 C1 -0.6292 1.8484 -0.8138 C.3 1 noname 0.1854 16 C2 0.4359 1.0312 -0.3289 C.2 1 noname 0.0648 17 C3 -1.8828 1.1052 -0.3144 C.2 1 noname 0.1837 18 C4 -1.9678 -0.9795 0.9121 C.2 1 noname 0.0208 19 C5 1.8239 1.3189 -0.5179 C.3 1 noname -0.0221 20 C6 -1.4329 -1.6594 2.0001 C.2 1 noname 0.0623 21 C7 -3.2290 -1.3157 0.4341 C.2 1 noname 0.0179 22 C8 -2.1593 -2.6754 2.6102 C.2 1 noname 0.0390 23 C9 -0.3623 5.2612 -0.3429 C.2 1 noname 0.0828 24 C10 -0.2040 6.3994 -1.1249 C.2 1 noname 0.0722 25 C11 -3.9553 -2.3318 1.0442 C.2 1 noname -0.0203 26 C12 -3.4205 -3.0116 2.1322 C.2 1 noname 0.0316 27 C13 -0.2297 7.7651 0.8576 C.2 1 noname 0.0060 28 C14 -0.1377 7.6513 -0.5247 C.2 1 noname 0.0394 29 C15 -0.4544 5.3750 1.0394 C.2 1 noname 0.0442 30 C16 -0.3881 6.6269 1.6396 C.2 1 noname 0.0280 31 C17 -0.1601 9.0801 1.4881 C.3 1 noname 0.0099 32 H1 -0.6104 1.9866 -1.8949 H 1 noname 0.0735 33 H2 2.0608 2.2807 -0.0629 H 1 noname 0.0293 34 H3 2.0451 1.3572 -1.5845 H 1 noname 0.0293 35 H4 2.4237 0.5382 -0.0502 H 1 noname 0.0293 36 H5 -0.5074 -1.4127 2.3508 H 1 noname 0.0657 37 H6 -3.6215 -0.8169 -0.3643 H 1 noname 0.0640 38 H7 -4.8808 -2.5785 0.6934 H 1 noname 0.0623 39 H8 -3.9534 -3.7572 2.5799 H 1 noname 0.0639 40 H9 -0.0215 8.4865 -1.0985 H 1 noname 0.0643 41 H10 -0.5706 4.5398 1.6132 H 1 noname 0.0662 42 H11 -0.9734 9.7041 1.1177 H 1 noname 0.0280 43 H12 -0.2496 8.9701 2.5688 H 1 noname 0.0280 44 H13 0.7948 9.5479 1.2484 H 1 noname 0.0280 45 H14 0.5918 -3.6163 4.7147 H 1 noname 0.2388 46 H15 0.1484 7.7170 -4.4990 H 1 noname 0.2388 @BOND 1 1 30 1 2 2 5 1 3 2 6 2 4 2 7 2 5 2 22 1 6 3 8 1 7 3 9 2 8 3 10 2 9 3 24 1 10 4 17 2 11 5 45 1 12 8 46 1 13 11 12 1 14 11 17 1 15 11 18 1 16 12 16 2 17 13 14 2 18 13 15 1 19 14 23 1 20 15 16 1 21 15 17 1 22 15 32 1 23 16 19 1 24 18 20 2 25 18 21 1 26 19 33 1 27 19 34 1 28 19 35 1 29 20 22 1 30 20 36 1 31 21 25 2 32 21 37 1 33 22 26 2 34 23 24 2 35 23 29 1 36 24 28 1 37 25 26 1 38 25 38 1 39 26 39 1 40 27 28 2 41 27 30 1 42 27 31 1 43 28 40 1 44 29 30 2 45 29 41 1 46 31 42 1 47 31 43 1 48 31 44 1 @SUBSTRUCTURE 1 noname 1