@MOLECULE DB02274 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 4.7771 -3.5829 -0.8059 O.2 1 noname -0.2559 2 C1 3.6008 -3.2404 -0.5578 C.2 1 noname 0.1348 3 O2 2.6939 -4.1660 -0.1793 O.3 1 noname -0.2189 4 C2 3.2078 -1.8394 -0.6775 C.3 1 noname 0.0335 5 C3 1.7272 -1.6928 -0.3205 C.3 1 noname -0.0439 6 C4 1.3153 -0.2246 -0.4459 C.3 1 noname -0.0524 7 C5 -0.1652 -0.0780 -0.0889 C.3 1 noname -0.0463 8 C6 -0.5771 1.3901 -0.2143 C.3 1 noname 0.0077 9 C7 -1.9899 1.5300 0.1264 C.2 1 noname 0.1445 10 O3 -2.5334 2.6550 0.0888 O.2 1 noname -0.2933 11 C8 -2.7678 0.3559 0.5109 C.3 1 noname 0.0608 12 N1 -3.8790 0.1803 -0.4228 N.3 1 noname -0.3217 13 C9 -1.8715 -0.8836 0.4760 C.3 1 noname -0.0428 14 H1 2.6565 -4.2041 0.7793 H 1 noname 0.2213 15 H2 3.7829 -1.3013 0.0760 H 1 noname 0.0372 16 H3 3.3189 -1.5859 -1.7318 H 1 noname 0.0372 17 H4 1.1655 -2.2428 -1.0755 H 1 noname 0.0272 18 H5 1.6296 -1.9582 0.7322 H 1 noname 0.0272 19 H6 1.8770 0.3253 0.3092 H 1 noname 0.0267 20 H7 1.4129 0.0407 -1.4986 H 1 noname 0.0267 21 H8 -0.7269 -0.6280 -0.8439 H 1 noname 0.0271 22 H9 -0.2628 -0.3434 0.9638 H 1 noname 0.0271 23 H10 -0.0292 1.9516 0.5425 H 1 noname 0.0347 24 H11 -0.4933 1.6669 -1.2652 H 1 noname 0.0347 25 H12 -3.1810 0.5328 1.5040 H 1 noname 0.0541 26 H13 -4.3993 0.9836 -0.7454 H 1 noname 0.1190 27 H14 -4.1262 -0.7443 -0.7454 H 1 noname 0.1190 28 H15 -1.6449 -1.1969 1.4951 H 1 noname 0.0251 29 H16 -2.3867 -1.6899 -0.0460 H 1 noname 0.0251 30 H17 -0.9444 -0.6469 -0.0460 H 1 noname 0.0251 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 11 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 11 25 1 25 12 26 1 26 12 27 1 27 13 28 1 28 13 29 1 29 13 30 1 @SUBSTRUCTURE 1 noname 1