@MOLECULE 71579043 39 41 1 SMALL USER_CHARGES @ATOM 1 S1 8.0794 2.8901 1.6986 S 1 noname 0.0330 2 O1 3.3453 7.5140 2.6941 O.3 1 noname -0.2640 3 O2 4.7592 8.8601 0.2197 O.3 1 noname -0.3896 4 O3 2.7019 12.2505 1.7747 O.3 1 noname -0.2824 5 O4 3.4020 10.7358 6.2055 O.3 1 noname -0.2838 6 O5 6.7719 2.6575 0.6140 O.3 1 noname -0.0776 7 O6 4.6363 2.5012 2.4579 O.3 1 noname -0.2722 8 O7 7.6994 2.0198 3.1066 O.3 1 noname -0.1146 9 O8 9.3796 2.2728 1.0052 O.2 1 noname -0.1257 10 O9 8.3323 4.4258 2.0705 O.2 1 noname -0.1257 11 C1 3.4373 8.3145 0.2776 C.3 1 noname 0.0892 12 C2 3.2504 7.1248 1.2880 C.3 1 noname 0.1155 13 C3 2.6736 9.5780 0.7185 C.3 1 noname 0.0431 14 C4 2.9198 9.8841 2.1469 C.2 1 noname -0.0107 15 C5 4.1479 5.9297 1.1010 C.2 1 noname -0.0247 16 C6 3.1855 8.8339 3.0616 C.2 1 noname 0.0142 17 C7 2.8932 11.2150 2.6150 C.2 1 noname 0.0127 18 C8 3.3391 9.1305 4.4314 C.2 1 noname -0.0160 19 C9 3.9708 4.7535 1.8884 C.2 1 noname -0.0041 20 C10 5.1910 5.9096 0.1335 C.2 1 noname -0.0446 21 C11 3.0585 11.4985 3.9764 C.2 1 noname -0.0171 22 C12 3.2667 10.4554 4.8910 C.2 1 noname 0.0081 23 C13 4.8323 3.6415 1.7230 C.2 1 noname 0.0545 24 C14 6.0970 4.8437 0.0178 C.2 1 noname 0.0072 25 C15 5.8995 3.6899 0.8006 C.2 1 noname 0.0392 26 H1 3.0568 8.0004 -0.6987 H 1 noname 0.0635 27 H2 2.2069 6.7537 1.1692 H 1 noname 0.0688 28 H3 1.5884 9.4748 0.5599 H 1 noname 0.0345 29 H4 3.0329 10.4009 0.0823 H 1 noname 0.0345 30 H5 3.5054 8.3838 5.1042 H 1 noname 0.0677 31 H6 3.1872 4.6854 2.5761 H 1 noname 0.0654 32 H7 5.3335 6.6228 -0.5583 H 1 noname 0.0627 33 H8 5.2937 8.3320 -0.3971 H 1 noname 0.2105 34 H9 3.0182 12.4645 4.2982 H 1 noname 0.0677 35 H10 6.8766 4.9254 -0.6248 H 1 noname 0.0651 36 H11 2.7151 13.0892 2.2816 H 1 noname 0.2182 37 H12 3.5448 9.9042 6.7039 H 1 noname 0.2181 38 H13 3.8622 2.6211 3.0467 H 1 noname 0.2183 39 H14 8.5267 1.7606 3.5637 H 1 noname 0.2408 @BOND 1 1 6 1 2 1 8 1 3 1 9 2 4 1 10 2 5 2 12 1 6 2 16 1 7 11 3 1 8 3 33 1 9 4 17 1 10 4 36 1 11 5 22 1 12 5 37 1 13 6 25 1 14 7 23 1 15 7 38 1 16 8 39 1 17 11 12 1 18 11 13 1 19 11 26 1 20 12 15 1 21 12 27 1 22 13 14 1 23 13 28 1 24 13 29 1 25 14 16 1 26 14 17 2 27 15 19 2 28 15 20 1 29 16 18 2 30 17 21 1 31 18 22 1 32 18 30 1 33 19 23 1 34 19 31 1 35 20 24 2 36 20 32 1 37 21 22 2 38 21 34 1 39 23 25 2 40 24 25 1 41 24 35 1 @SUBSTRUCTURE 1 noname 1