@MOLECULE 71260093 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 8.1310 2.9748 1.7709 S 1 noname 0.0330 2 O1 3.3789 7.6264 2.5442 O.3 1 noname -0.2640 3 O2 4.6871 8.7713 -0.0820 O.3 1 noname -0.3896 4 O3 2.6477 12.2616 1.2558 O.3 1 noname -0.2824 5 O4 4.7087 2.6042 2.6830 O.3 1 noname -0.2635 6 O5 6.7926 2.6519 0.7509 O.3 1 noname -0.0772 7 O6 3.5245 11.1319 5.7682 O.3 1 noname -0.2838 8 O7 7.8065 2.2213 3.2575 O.3 1 noname -0.1146 9 O8 9.4108 2.3102 1.0830 O.2 1 noname -0.1257 10 O9 8.3802 4.5379 2.0030 O.2 1 noname -0.1257 11 C1 3.3750 8.2212 0.0667 C.3 1 noname 0.0892 12 C2 3.2393 7.1206 1.1791 C.3 1 noname 0.1155 13 C3 2.6114 9.5088 0.4284 C.3 1 noname 0.0431 14 C4 2.9055 9.9370 1.8157 C.2 1 noname -0.0107 15 C5 4.1460 5.9249 1.0602 C.2 1 noname -0.0243 16 C6 3.2165 8.9706 2.8053 C.2 1 noname 0.0142 17 C7 2.8808 11.3022 2.1716 C.2 1 noname 0.0127 18 C8 4.0135 4.8207 1.9502 C.2 1 noname -0.0025 19 C9 3.4162 9.3826 4.1386 C.2 1 noname -0.0160 20 C10 5.1520 5.8319 0.0570 C.2 1 noname -0.0439 21 C11 3.0921 11.7010 3.4970 C.2 1 noname -0.0171 22 C12 3.3452 10.7404 4.4880 C.2 1 noname 0.0081 23 C13 4.8724 3.6933 1.8427 C.2 1 noname 0.0560 24 C14 6.0689 4.7704 -0.0007 C.2 1 noname 0.0076 25 C15 5.9158 3.6886 0.8852 C.2 1 noname 0.0409 26 C16 3.8518 1.6410 2.0622 C.3 1 noname 0.0424 27 H1 2.9652 7.8217 -0.8640 H 1 noname 0.0635 28 H2 2.1955 6.7300 1.1319 H 1 noname 0.0688 29 H3 1.5216 9.3822 0.3201 H 1 noname 0.0345 30 H4 2.9377 10.2779 -0.2879 H 1 noname 0.0345 31 H5 3.2561 4.8108 2.6712 H 1 noname 0.0655 32 H6 3.6153 8.6967 4.8650 H 1 noname 0.0677 33 H7 5.2562 6.4816 -0.7006 H 1 noname 0.0627 34 H8 5.2049 8.1994 -0.6756 H 1 noname 0.2105 35 H9 3.0524 12.6901 3.7378 H 1 noname 0.0677 36 H10 6.8225 4.7995 -0.6775 H 1 noname 0.0651 37 H11 2.6698 13.1399 1.6899 H 1 noname 0.2182 38 H12 3.6948 10.3466 6.3292 H 1 noname 0.2181 39 H13 3.7254 0.7858 2.7262 H 1 noname 0.0535 40 H14 2.8802 2.0935 1.8637 H 1 noname 0.0535 41 H15 4.2969 1.3098 1.1240 H 1 noname 0.0535 42 H16 8.6506 2.0183 3.7120 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 34 1 9 4 17 1 10 4 37 1 11 5 23 1 12 5 26 1 13 6 25 1 14 7 22 1 15 7 38 1 16 8 42 1 17 11 12 1 18 11 13 1 19 11 27 1 20 12 15 1 21 12 28 1 22 13 14 1 23 13 29 1 24 13 30 1 25 14 16 1 26 14 17 2 27 15 18 2 28 15 20 1 29 16 19 2 30 17 21 1 31 18 23 1 32 18 31 1 33 19 22 1 34 19 32 1 35 20 24 2 36 20 33 1 37 21 22 2 38 21 35 1 39 23 25 2 40 24 25 1 41 24 36 1 42 26 39 1 43 26 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1