@MOLECULE 91800157 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9337 -1.8427 -0.1480 S 1 noname -0.0750 2 O1 -1.2436 -2.1890 2.8656 O.2 1 noname -0.2734 3 O2 0.0476 -2.8993 0.5707 O.2 1 noname -0.1916 4 O3 -2.2800 -2.5526 -0.6529 O.2 1 noname -0.1916 5 O4 3.2346 1.5416 -4.2437 O.3 1 noname -0.2189 6 O5 1.7157 0.7556 -5.7091 O.2 1 noname -0.2594 7 N1 -2.4484 0.0636 4.1516 N.3 1 noname -0.1936 8 N2 -2.7244 -0.2487 2.8336 N.3 1 noname -0.0523 9 N3 -1.4271 -0.6250 1.0082 N.3 1 noname 0.1332 10 C1 -2.9720 2.0154 6.6306 C.3 1 noname -0.0520 11 C2 -3.0278 0.5973 7.2321 C.3 1 noname -0.0520 12 C3 -1.9600 2.1579 5.4733 C.3 1 noname -0.0390 13 C4 -3.7166 -0.5010 6.3650 C.3 1 noname -0.0390 14 C5 -2.5092 1.5424 4.1566 C.3 1 noname 0.0136 15 C6 -3.6251 -0.5311 4.8246 C.3 1 noname 0.0136 16 C7 -1.7249 -1.1742 2.3171 C.2 1 noname 0.0385 17 C8 -0.0512 -1.0158 -1.4416 C.2 1 noname 0.0416 18 C9 0.6861 0.1800 -1.1478 C.2 1 noname 0.0323 19 C10 -0.0701 -1.5950 -2.7478 C.2 1 noname 0.0323 20 C11 1.4242 0.8204 -2.1930 C.2 1 noname 0.0189 21 C12 0.6632 -0.9662 -3.7995 C.2 1 noname 0.0189 22 C13 1.3986 0.2322 -3.5051 C.2 1 noname 0.0264 23 C14 2.1126 0.8466 -4.5273 C.2 1 noname 0.0887 24 H1 -3.5023 0.6369 8.2125 H 1 noname 0.0267 25 H2 -1.9879 0.2825 7.3198 H 1 noname 0.0267 26 H3 -3.9645 2.3018 6.2827 H 1 noname 0.0267 27 H4 -2.6212 2.6721 7.4267 H 1 noname 0.0267 28 H5 -4.7582 -0.6038 6.6692 H 1 noname 0.0280 29 H6 -3.2318 -1.4165 6.7044 H 1 noname 0.0280 30 H7 -1.7351 3.2127 5.3151 H 1 noname 0.0280 31 H8 -1.0481 1.6463 5.7811 H 1 noname 0.0280 32 H9 -4.5371 -0.1134 4.3983 H 1 noname 0.0445 33 H10 -3.6579 -1.5843 4.5458 H 1 noname 0.0445 34 H11 -3.5399 1.8642 4.0073 H 1 noname 0.0445 35 H12 -1.8850 1.8841 3.3309 H 1 noname 0.0445 36 H13 -3.4748 0.0981 2.3261 H 1 noname 0.1521 37 H14 -1.4944 0.3191 0.7957 H 1 noname 0.1550 38 H15 0.6840 0.5688 -0.2049 H 1 noname 0.0639 39 H16 -0.6010 -2.4474 -2.9268 H 1 noname 0.0639 40 H17 1.9550 1.6724 -2.0120 H 1 noname 0.0631 41 H18 0.6648 -1.3599 -4.7405 H 1 noname 0.0631 42 H19 3.4941 2.3030 -4.8035 H 1 noname 0.2216 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 17 1 5 2 16 2 6 5 23 1 7 5 42 1 8 6 23 2 9 7 8 1 10 7 14 1 11 7 15 1 12 8 16 1 13 8 36 1 14 9 16 1 15 9 37 1 16 10 11 1 17 10 12 1 18 10 26 1 19 10 27 1 20 11 13 1 21 11 24 1 22 11 25 1 23 12 14 1 24 12 30 1 25 12 31 1 26 13 15 1 27 13 28 1 28 13 29 1 29 14 34 1 30 14 35 1 31 15 32 1 32 15 33 1 33 17 18 2 34 17 19 1 35 18 20 1 36 18 38 1 37 19 21 2 38 19 39 1 39 20 22 2 40 20 40 1 41 21 22 1 42 21 41 1 43 22 23 1 @SUBSTRUCTURE 1 noname 1