@MOLECULE DB02535 43 43 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6907 -1.4772 -0.0379 S 1 noname -0.1194 2 O1 -0.1271 -2.7586 0.7160 O.2 1 noname -0.1995 3 O2 -1.4682 -1.9324 -1.3481 O.2 1 noname -0.1995 4 N1 -1.7740 -0.6217 1.0083 N.3 1 noname -0.0105 5 C1 0.6239 -0.4422 -0.4778 C.2 1 noname 0.0328 6 C2 1.0514 0.5487 0.3982 C.2 1 noname 0.0264 7 C3 1.2526 -0.6016 -1.7072 C.2 1 noname 0.0264 8 C4 2.1077 1.3802 0.0448 C.2 1 noname 0.0060 9 C5 2.3089 0.2300 -2.0606 C.2 1 noname 0.0060 10 C6 2.7365 1.2209 -1.1846 C.2 1 noname 0.0163 11 C7 3.7927 2.0524 -1.5380 C.2 1 noname 0.0166 12 O3 4.3581 1.9091 -2.6435 O.2 1 noname -0.2958 13 N2 4.2049 3.0077 -0.6935 N.3 1 noname -0.0760 14 C8 5.2764 3.8513 -1.0520 C.3 1 noname 0.0265 15 C9 5.5434 4.8456 0.0798 C.3 1 noname 0.0598 16 O4 6.6224 5.6951 -0.2812 O.3 1 noname -0.3776 17 C10 6.8703 6.6179 0.7692 C.3 1 noname 0.0702 18 C11 8.0329 7.5332 0.3802 C.3 1 noname 0.0702 19 O5 8.2807 8.4560 1.4307 O.3 1 noname -0.3776 20 C12 9.3598 9.3056 1.0696 C.3 1 noname 0.0591 21 C13 9.6268 10.2999 2.2014 C.3 1 noname 0.0160 22 N3 10.7378 11.1745 1.8297 N.3 1 noname -0.3282 23 H1 -1.5477 0.3142 1.3133 H 1 noname 0.1404 24 H2 -2.6319 -1.0587 1.3133 H 1 noname 0.1404 25 H3 0.5584 0.6737 1.3623 H 1 noname 0.0639 26 H4 0.9174 -1.3787 -2.3941 H 1 noname 0.0639 27 H5 2.4430 2.1573 0.7318 H 1 noname 0.0631 28 H6 2.8019 0.1050 -3.0246 H 1 noname 0.0631 29 H7 3.7211 3.0897 0.1893 H 1 noname 0.1314 30 H8 6.1427 3.1957 -1.1397 H 1 noname 0.0457 31 H9 4.9257 4.4102 -1.9196 H 1 noname 0.0457 32 H10 4.6754 5.4991 0.1669 H 1 noname 0.0579 33 H11 5.8924 4.2846 0.9468 H 1 noname 0.0579 34 H12 5.9694 7.2275 0.8393 H 1 noname 0.0590 35 H13 7.1864 6.0131 1.6191 H 1 noname 0.0590 36 H14 8.9338 6.9236 0.3102 H 1 noname 0.0590 37 H15 7.7167 8.1381 -0.4696 H 1 noname 0.0590 38 H16 10.2278 8.6520 0.9825 H 1 noname 0.0579 39 H17 9.0108 9.8665 0.2027 H 1 noname 0.0579 40 H18 8.7522 10.9449 2.2856 H 1 noname 0.0449 41 H19 9.9692 9.7304 3.0655 H 1 noname 0.0449 42 H20 11.6626 10.7894 1.7013 H 1 noname 0.1185 43 H21 10.5805 12.1639 1.7013 H 1 noname 0.1185 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 4 23 1 24 4 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 20 38 1 39 20 39 1 40 21 40 1 41 21 41 1 42 22 42 1 43 22 43 1 @SUBSTRUCTURE 1 noname 1