@MOLECULE DB07527 55 56 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3261 -1.1180 -0.0137 S 1 noname -0.1235 2 O1 1.0014 -0.3459 0.3983 O.2 1 noname -0.1986 3 O2 -0.0857 -2.6853 0.1037 O.2 1 noname -0.1986 4 N1 -1.6169 -0.6512 1.0427 N.3 1 noname 0.0004 5 C1 -0.7428 -0.7190 -1.6446 C.2 1 noname -0.0162 6 C2 -1.1032 -0.5014 2.4032 C.3 1 noname 0.0410 7 C3 -1.5710 0.3666 -1.9047 C.2 1 noname 0.0148 8 C4 -0.2494 -1.4840 -2.6950 C.2 1 noname 0.0116 9 C5 -2.2434 -0.0891 3.3364 C.3 1 noname 0.0833 10 C6 -1.9058 0.6872 -3.2151 C.2 1 noname -0.0255 11 C7 -2.0893 1.1701 -0.8013 C.3 1 noname 0.0165 12 C8 -0.5842 -1.1635 -4.0055 C.2 1 noname -0.0293 13 C9 0.6206 -2.6243 -2.4219 C.3 1 noname 0.0153 14 O3 -2.7905 1.1459 2.8983 O.3 1 noname -0.3900 15 C10 -1.7058 0.0677 4.7602 C.3 1 noname 0.0357 16 C11 -1.4124 -0.0779 -4.2655 C.2 1 noname 0.0161 17 C12 -2.7758 1.8274 -3.4882 C.3 1 noname 0.0096 18 N2 -1.1425 -1.2038 5.2112 N.3 1 noname -0.3251 19 C13 -2.8460 0.4801 5.6934 C.3 1 noname 0.0161 20 O4 -1.7376 0.2335 -5.5382 O.3 1 noname -0.2742 21 C14 -2.3330 0.6297 7.0520 C.2 1 noname -0.0566 22 C15 -0.7800 1.1414 -6.0628 C.3 1 noname 0.0423 23 C16 -3.1899 1.0014 8.0815 C.2 1 noname -0.0631 24 C17 -0.9877 0.4005 7.3162 C.2 1 noname -0.0631 25 C18 -2.7014 1.1439 9.3750 C.2 1 noname -0.0628 26 C19 -0.4993 0.5429 8.6097 C.2 1 noname -0.0628 27 C20 -1.3562 0.9146 9.6391 C.2 1 noname -0.0679 28 H1 -2.5982 -0.4789 0.8773 H 1 noname 0.1443 29 H2 -0.7701 -1.4931 2.7093 H 1 noname 0.0470 30 H3 -0.3931 0.3248 2.3667 H 1 noname 0.0470 31 H4 -3.0668 -0.8023 3.2981 H 1 noname 0.0630 32 H5 -2.4588 0.5121 -0.0148 H 1 noname 0.0280 33 H6 -1.2925 1.7991 -0.4043 H 1 noname 0.0280 34 H7 -2.9036 1.7991 -1.1611 H 1 noname 0.0280 35 H8 -0.1972 -1.7634 -4.8292 H 1 noname 0.0653 36 H9 0.7204 -2.7552 -1.3444 H 1 noname 0.0280 37 H10 0.1878 -3.5243 -2.8587 H 1 noname 0.0280 38 H11 1.6029 -2.4447 -2.8587 H 1 noname 0.0280 39 H12 -3.0268 1.6795 3.6605 H 1 noname 0.2105 40 H13 -0.9005 0.8018 4.7888 H 1 noname 0.0493 41 H14 -3.1089 2.2640 -2.5467 H 1 noname 0.0280 42 H15 -2.2264 2.5746 -4.0609 H 1 noname 0.0280 43 H16 -3.6415 1.4950 -4.0609 H 1 noname 0.0280 44 H17 -1.7477 -1.9972 5.3670 H 1 noname 0.1187 45 H18 -0.1483 -1.2887 5.3670 H 1 noname 0.1187 46 H19 -3.1792 1.4719 5.3878 H 1 noname 0.0333 47 H20 -3.5562 -0.3460 5.7304 H 1 noname 0.0333 48 H21 -0.2595 1.6349 -5.2421 H 1 noname 0.0535 49 H22 -0.0604 0.5973 -6.6745 H 1 noname 0.0535 50 H23 -1.2851 1.8889 -6.6745 H 1 noname 0.0535 51 H24 -4.2448 1.1812 7.8744 H 1 noname 0.0625 52 H25 -0.3158 0.1090 6.5089 H 1 noname 0.0625 53 H26 -3.3734 1.4353 10.1823 H 1 noname 0.0622 54 H27 0.5556 0.3632 8.8168 H 1 noname 0.0622 55 H28 -0.9732 1.0263 10.6535 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 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 12 16 1 18 15 18 1 19 15 19 1 20 16 20 1 21 19 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 23 25 1 26 24 26 2 27 25 27 2 28 26 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 9 31 1 33 11 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 19 46 1 48 19 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 25 53 1 55 26 54 1 56 27 55 1 @SUBSTRUCTURE 1 noname 1