@MOLECULE DB02869 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1927 -1.8974 -0.5297 S 1 noname -0.0784 2 O1 -1.6403 -1.7872 -1.1782 O.2 1 noname -0.2029 3 O2 -0.2992 -2.6134 0.8860 O.2 1 noname -0.2029 4 C1 0.4700 -0.3124 -0.3258 C.2 1 noname 0.0141 5 C2 0.8177 -2.8071 -1.5503 C.2 1 noname 0.0898 6 C3 1.2238 0.2618 -1.3428 C.2 1 noname 0.0097 7 C4 0.2488 0.3868 0.8549 C.2 1 noname 0.0097 8 C5 0.3344 -3.8677 -2.1910 C.2 1 noname 0.0007 9 C6 1.7563 1.5353 -1.1790 C.2 1 noname -0.0377 10 C7 0.7813 1.6603 1.0187 C.2 1 noname -0.0377 11 C8 1.1843 -4.6329 -3.0495 C.3 1 noname 0.0240 12 C9 1.5350 2.2345 0.0017 C.2 1 noname -0.0298 13 N1 2.3040 -5.1674 -2.2763 N.3 1 noname -0.3243 14 C10 0.3872 -5.7884 -3.6582 C.3 1 noname -0.0302 15 C11 1.2965 -6.6071 -4.5767 C.3 1 noname 0.0064 16 C12 0.5359 -7.7097 -5.1576 C.2 1 noname -0.0578 17 C13 1.1543 -8.5964 -6.0313 C.2 1 noname -0.0651 18 C14 -0.8068 -7.8727 -4.8369 C.2 1 noname -0.0651 19 C15 0.4302 -9.6461 -6.5842 C.2 1 noname -0.0635 20 C16 -1.5309 -8.9224 -5.3899 C.2 1 noname -0.0635 21 C17 -0.9125 -9.8091 -6.2636 C.2 1 noname -0.0695 22 H1 1.8690 -2.7010 -1.8176 H 1 noname 0.0783 23 H2 1.3973 -0.2866 -2.2687 H 1 noname 0.0639 24 H3 -0.3423 -0.0635 1.6524 H 1 noname 0.0639 25 H4 -0.7165 -4.1005 -2.0194 H 1 noname 0.0602 26 H5 2.3474 1.9855 -1.9765 H 1 noname 0.0623 27 H6 0.6078 2.2086 1.9446 H 1 noname 0.0623 28 H7 1.5735 -3.9502 -3.8048 H 1 noname 0.0507 29 H8 1.9526 3.2331 0.1302 H 1 noname 0.0622 30 H9 2.3140 -6.1414 -2.0092 H 1 noname 0.1189 31 H10 3.0676 -4.5627 -2.0092 H 1 noname 0.1189 32 H11 0.1015 -6.4421 -2.8341 H 1 noname 0.0289 33 H12 -0.3800 -5.3423 -4.2912 H 1 noname 0.0289 34 H13 1.5827 -5.9677 -5.4118 H 1 noname 0.0316 35 H14 2.0642 -7.0675 -3.9548 H 1 noname 0.0316 36 H15 2.2072 -8.4686 -6.2827 H 1 noname 0.0625 37 H16 -1.2918 -7.1774 -4.1518 H 1 noname 0.0625 38 H17 0.9152 -10.3415 -7.2694 H 1 noname 0.0622 39 H18 -2.5838 -9.0502 -5.1384 H 1 noname 0.0622 40 H19 -1.4803 -10.6323 -6.6972 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 11 14 1 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 @SUBSTRUCTURE 1 noname 1