@MOLECULE 66524473 54 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5229 3.9015 0.3374 Cl 1 noname -0.0810 2 S1 2.3007 -1.4968 0.2228 S 1 noname -0.0911 3 O1 3.8877 -1.3441 -0.0362 O.2 1 noname -0.1938 4 O2 2.0844 -2.2187 1.6361 O.2 1 noname -0.1938 5 O3 -1.2624 -0.2032 11.2400 O.3 1 noname -0.2189 6 O4 -1.7559 1.3223 9.6583 O.2 1 noname -0.2559 7 N1 -0.6746 -1.7165 1.5136 N.3 1 noname -0.3061 8 N2 1.6776 -2.5427 -0.9865 N.3 1 noname 0.0854 9 C1 -0.8759 -1.0767 0.2080 C.3 1 noname 0.0609 10 C2 0.0161 0.1266 0.0912 C.2 1 noname 0.0310 11 C3 -0.7979 -2.1173 -0.8842 C.2 1 noname -0.0293 12 C4 1.4556 0.0553 0.1805 C.2 1 noname 0.0407 13 C5 0.4102 -2.7572 -1.3616 C.2 1 noname -0.0120 14 C6 -0.9995 -0.7671 2.5768 C.3 1 noname -0.0039 15 C7 -0.7896 -1.4340 3.9377 C.3 1 noname -0.0406 16 C8 -1.1297 -0.4404 5.0504 C.3 1 noname -0.0521 17 C9 -0.6051 1.4205 -0.0072 C.2 1 noname -0.0146 18 C10 -2.0586 -2.5128 -1.4525 C.2 1 noname -0.0484 19 C11 -0.9198 -1.1073 6.4113 C.3 1 noname -0.0527 20 C12 2.2604 1.2326 0.2692 C.2 1 noname 0.0482 21 C13 0.3500 -3.7630 -2.3820 C.2 1 noname -0.0417 22 C14 2.5024 -2.4846 -2.1286 C.3 1 noname 0.0103 23 C15 -1.2598 -0.1138 7.5240 C.3 1 noname -0.0439 24 C16 0.1960 2.5945 0.0616 C.2 1 noname 0.0058 25 C17 -2.1105 -3.5015 -2.4703 C.2 1 noname -0.0708 26 C18 1.6047 2.4915 0.2154 C.2 1 noname 0.0138 27 C19 -0.9131 -4.1074 -2.9155 C.2 1 noname -0.0584 28 C20 -1.0499 -0.7807 8.8849 C.3 1 noname 0.0335 29 C21 -1.3744 0.1674 9.9467 C.2 1 noname 0.1348 30 H1 -1.9099 -0.7039 0.3211 H 1 noname 0.0568 31 H2 -1.2827 -2.5343 1.5896 H 1 noname 0.1231 32 H3 -2.0399 -0.4564 2.4810 H 1 noname 0.0428 33 H4 -0.3509 0.1052 2.4957 H 1 noname 0.0428 34 H5 -1.4382 -2.3063 4.0188 H 1 noname 0.0279 35 H6 0.2508 -1.7447 4.0335 H 1 noname 0.0279 36 H7 -2.1700 -0.1297 4.9547 H 1 noname 0.0267 37 H8 -0.4811 0.4318 4.9694 H 1 noname 0.0267 38 H9 -1.6153 1.4960 -0.1256 H 1 noname 0.0627 39 H10 -2.9212 -2.0801 -1.1222 H 1 noname 0.0626 40 H11 -1.5684 -1.9796 6.4924 H 1 noname 0.0267 41 H12 0.1206 -1.4180 6.5071 H 1 noname 0.0267 42 H13 3.2737 1.1710 0.3681 H 1 noname 0.0655 43 H14 1.1991 -4.2194 -2.7153 H 1 noname 0.0639 44 H15 2.1066 -3.1490 -2.8968 H 1 noname 0.0413 45 H16 2.5255 -1.4632 -2.5085 H 1 noname 0.0413 46 H17 3.5126 -2.7966 -1.8636 H 1 noname 0.0413 47 H18 -2.3002 0.1969 7.4283 H 1 noname 0.0272 48 H19 -0.6112 0.7585 7.4430 H 1 noname 0.0272 49 H20 -0.2427 3.5133 0.0001 H 1 noname 0.0638 50 H21 -3.0055 -3.7727 -2.8775 H 1 noname 0.0622 51 H22 -0.9623 -4.8172 -3.6463 H 1 noname 0.0623 52 H23 -1.6985 -1.6529 8.9660 H 1 noname 0.0372 53 H24 -0.0095 -1.0914 8.9807 H 1 noname 0.0372 54 H25 -1.0429 0.4638 11.9237 H 1 noname 0.2213 @BOND 1 1 26 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 12 1 6 5 29 1 7 5 54 1 8 6 29 2 9 7 9 1 10 7 14 1 11 7 31 1 12 8 13 1 13 8 22 1 14 9 10 1 15 9 11 1 16 9 30 1 17 10 12 2 18 10 17 1 19 11 13 1 20 11 18 2 21 12 20 1 22 13 21 2 23 14 15 1 24 14 32 1 25 14 33 1 26 15 16 1 27 15 34 1 28 15 35 1 29 16 19 1 30 16 36 1 31 16 37 1 32 17 24 2 33 17 38 1 34 18 25 1 35 18 39 1 36 19 23 1 37 19 40 1 38 19 41 1 39 20 26 2 40 20 42 1 41 21 27 1 42 21 43 1 43 22 44 1 44 22 45 1 45 22 46 1 46 23 28 1 47 23 47 1 48 23 48 1 49 24 26 1 50 24 49 1 51 25 27 2 52 25 50 1 53 27 51 1 54 28 29 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1