@MOLECULE DB06989 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1723 -1.0829 -2.0524 S 1 noname -0.0481 2 O1 -1.7539 -2.3769 -2.8083 O.2 1 noname -0.1602 3 O2 -2.0824 -0.6789 -0.8038 O.2 1 noname -0.1602 4 O3 -1.1278 0.2396 -3.1426 O.3 1 noname -0.1403 5 N1 0.4254 -1.3938 -1.5344 N.3 1 noname 0.0999 6 C1 1.1373 -0.3965 -0.9751 C.2 1 noname -0.0220 7 C2 1.0165 -0.1860 0.4362 C.2 1 noname -0.0409 8 C3 1.9752 0.3951 -1.8271 C.2 1 noname -0.0409 9 C4 1.6936 0.9268 1.0043 C.2 1 noname -0.0536 10 C5 2.6507 1.5092 -1.2543 C.2 1 noname -0.0536 11 C6 2.4392 1.7937 0.1381 C.2 1 noname -0.0638 12 C7 2.8969 3.1035 0.6788 C.3 1 noname -0.0029 13 C8 1.8245 4.2426 0.6219 C.3 1 noname 0.1495 14 C9 1.4705 4.4229 -0.8310 C.2 1 noname 0.1476 15 C10 0.7859 3.8964 1.6713 C.2 1 noname 0.1476 16 C11 2.4010 5.6181 1.1272 C.3 1 noname -0.0029 17 O4 2.3547 4.8045 -1.6182 O.2 1 noname -0.2485 18 O5 0.2681 4.4126 -1.4485 O.3 1 noname -0.2049 19 O6 1.0735 3.5852 2.8587 O.2 1 noname -0.2485 20 O7 -0.5341 3.9909 1.4305 O.3 1 noname -0.2049 21 C12 1.5343 6.8492 1.0891 C.2 1 noname -0.0542 22 C13 -0.5929 3.2898 -1.6119 C.3 1 noname 0.0453 23 C14 -1.4411 3.1244 2.0960 C.3 1 noname 0.0453 24 C15 2.0565 8.0596 1.6539 C.2 1 noname -0.0568 25 C16 0.2009 6.8336 0.5310 C.2 1 noname -0.0568 26 C17 1.2445 9.2424 1.6834 C.2 1 noname -0.0604 27 C18 -0.6202 7.9938 0.5403 C.2 1 noname -0.0604 28 C19 -0.0787 9.1803 1.1267 C.2 1 noname -0.0616 29 H1 -1.1002 1.0616 -2.6476 H 1 noname 0.2398 30 H2 0.9915 -2.2298 -1.5608 H 1 noname 0.1525 31 H3 0.4250 -0.8550 1.0613 H 1 noname 0.0639 32 H4 2.0956 0.1560 -2.8837 H 1 noname 0.0639 33 H5 1.6425 1.1107 2.0775 H 1 noname 0.0626 34 H6 3.3106 2.1264 -1.8641 H 1 noname 0.0626 35 H7 3.0944 2.9131 1.7337 H 1 noname 0.0332 36 H8 3.7093 3.4064 0.0182 H 1 noname 0.0332 37 H9 2.5998 5.4784 2.1898 H 1 noname 0.0332 38 H10 3.2178 5.8595 0.4471 H 1 noname 0.0332 39 H11 -0.8843 2.9098 -0.6327 H 1 noname 0.0536 40 H12 -1.4829 3.5917 -2.1641 H 1 noname 0.0536 41 H13 -0.0705 2.5086 -2.1641 H 1 noname 0.0536 42 H14 -1.3249 3.2353 3.1741 H 1 noname 0.0536 43 H15 -2.4621 3.3798 1.8123 H 1 noname 0.0536 44 H16 -1.2325 2.0928 1.8123 H 1 noname 0.0536 45 H17 3.0679 8.0806 2.0596 H 1 noname 0.0625 46 H18 -0.1973 5.9197 0.0901 H 1 noname 0.0625 47 H19 1.6241 10.1668 2.1187 H 1 noname 0.0622 48 H20 -1.6237 7.9745 0.1153 H 1 noname 0.0622 49 H21 -0.7007 10.0751 1.1503 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 18 22 1 23 20 23 1 24 21 24 2 25 21 25 1 26 24 26 1 27 25 27 2 28 26 28 2 29 27 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 12 36 1 38 16 37 1 39 16 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 25 46 1 48 26 47 1 49 27 48 1 50 28 49 1 @SUBSTRUCTURE 1 noname 1