@MOLECULE DB06889 32 35 1 SMALL USER_CHARGES @ATOM 1 S1 1.5788 -0.3602 0.4385 S.3 1 noname -0.1920 2 C1 -0.1280 -0.0085 0.3000 C.2 1 noname 0.0962 3 C2 2.1177 1.1588 -0.2520 C.2 1 noname 0.0169 4 N1 -1.1815 -0.8118 0.6022 N.2 1 noname -0.2012 5 C3 -0.2410 1.3081 -0.2068 C.2 1 noname 0.0557 6 C4 0.9758 1.9245 -0.5766 C.2 1 noname 0.0132 7 C5 3.5064 1.5373 -0.5705 C.3 1 noname 0.0316 8 C6 -2.4375 -0.3204 0.4625 C.2 1 noname -0.0097 9 C7 -1.5539 1.8000 -0.3152 C.2 1 noname 0.0608 10 C8 1.1059 3.1868 -1.3648 C.3 1 noname 0.0212 11 C9 3.5115 2.1931 -1.9863 C.3 1 noname -0.0481 12 N2 -2.5828 0.9613 0.0115 N.3 1 noname 0.0465 13 O1 -1.7735 2.9692 -0.6989 O.2 1 noname -0.2858 14 C10 2.3887 3.2481 -2.2553 C.3 1 noname -0.0488 15 C11 -3.8899 1.4519 -0.0573 C.3 1 noname 0.0716 16 C12 -4.6126 1.3471 -1.3230 C.2 1 noname 0.0537 17 N3 -5.5948 0.4704 -1.5312 N.2 1 noname -0.1099 18 N4 -4.5267 2.2384 -2.3148 N.3 1 noname 0.0610 19 N5 -6.2148 0.9498 -2.5539 N.2 1 noname -0.0827 20 N6 -5.5915 1.9990 -3.0210 N.2 1 noname -0.1674 21 H1 3.7872 2.2999 0.1559 H 1 noname 0.0324 22 H2 4.0692 0.6056 -0.6278 H 1 noname 0.0324 23 H3 -3.3033 -0.9364 0.7052 H 1 noname 0.0979 24 H4 0.2534 3.1834 -2.0440 H 1 noname 0.0316 25 H5 1.2051 3.9752 -0.6186 H 1 noname 0.0316 26 H6 4.4490 2.7461 -2.0444 H 1 noname 0.0270 27 H7 3.3158 1.3775 -2.6825 H 1 noname 0.0270 28 H8 2.0400 3.0376 -3.2664 H 1 noname 0.0270 29 H9 2.8452 4.2109 -2.0257 H 1 noname 0.0270 30 H10 -4.4391 0.8291 0.6488 H 1 noname 0.0522 31 H11 -3.7772 2.5197 0.1308 H 1 noname 0.0522 32 H12 -3.8173 2.9354 -2.4909 H 1 noname 0.1788 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 6 1 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 2 14 9 12 1 15 10 14 1 16 11 14 1 17 12 15 1 18 15 16 1 19 16 17 2 20 16 18 1 21 17 19 1 22 18 20 1 23 19 20 2 24 7 21 1 25 7 22 1 26 8 23 1 27 10 24 1 28 10 25 1 29 11 26 1 30 11 27 1 31 14 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 18 32 1 @SUBSTRUCTURE 1 noname 1