@MOLECULE DB02247 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8906 -5.3311 -3.4909 S.3 1 noname -0.1359 2 C1 -2.0755 -3.8084 -2.8386 C.3 1 noname 0.0834 3 C2 -1.8538 -5.8908 -4.8999 C.3 1 noname 0.0178 4 N1 -0.6979 -3.6625 -3.2120 N.3 1 noname -0.1154 5 C3 -2.6210 -2.9433 -1.6618 C.3 1 noname 0.1251 6 C4 -0.7200 -5.0341 -5.2107 C.2 1 noname -0.0027 7 C5 -0.2197 -4.0743 -4.4073 C.2 1 noname -0.0115 8 N2 -1.8713 -1.7024 -1.3215 N.3 1 noname -0.0682 9 C6 -2.8059 -3.7574 -0.3680 C.2 1 noname 0.1452 10 C7 -0.0820 -5.2265 -6.4759 C.3 1 noname -0.0410 11 C8 0.9005 -3.4447 -4.8529 C.2 1 noname 0.0932 12 C9 -1.9425 -0.6823 -2.3806 C.2 1 noname 0.0439 13 O1 -3.9371 -3.8505 0.1556 O.2 1 noname -0.2486 14 O2 -1.7463 -4.3706 0.2010 O.3 1 noname -0.2132 15 O3 1.1175 -2.2555 -4.5348 O.2 1 noname -0.2542 16 O4 1.7781 -4.1042 -5.6386 O.3 1 noname -0.2150 17 O5 -2.5749 -0.7982 -3.4525 O.2 1 noname -0.2942 18 C10 -1.1205 0.5451 -1.9654 C.3 1 noname 0.0558 19 C11 -0.9755 1.4481 -3.1080 C.2 1 noname 0.0182 20 S2 -0.0871 1.1525 -4.5976 S.3 1 noname -0.2228 21 C12 -1.5224 2.7228 -3.2741 C.2 1 noname -0.0219 22 C13 -0.4458 2.6539 -5.4468 C.2 1 noname 0.0103 23 C14 -1.2391 3.3408 -4.5155 C.2 1 noname -0.0267 24 H1 -2.1100 -2.7634 -3.1466 H 1 noname 0.0608 25 H2 -1.3445 -6.8185 -4.6391 H 1 noname 0.0428 26 H3 -2.4222 -5.8232 -5.8275 H 1 noname 0.0428 27 H4 -0.0200 -3.2421 -2.5925 H 1 noname 0.1295 28 H5 -3.5677 -2.5697 -2.0519 H 1 noname 0.0604 29 H6 -1.3649 -1.5662 -0.4582 H 1 noname 0.1319 30 H7 0.0179 -6.2937 -6.6739 H 1 noname 0.0277 31 H8 -0.6834 -4.7663 -7.2599 H 1 noname 0.0277 32 H9 0.9059 -4.7663 -6.4584 H 1 noname 0.0277 33 H10 -1.8252 -4.3249 1.1566 H 1 noname 0.2213 34 H11 2.4073 -4.5770 -5.0888 H 1 noname 0.2217 35 H12 -1.7001 1.0932 -1.2226 H 1 noname 0.0419 36 H13 -0.1141 0.2014 -1.7263 H 1 noname 0.0419 37 H14 -2.1222 3.1971 -2.4974 H 1 noname 0.0634 38 H15 -0.2096 3.0965 -6.4145 H 1 noname 0.0739 39 H16 -1.6264 4.3320 -4.7511 H 1 noname 0.0631 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 1 13 9 13 2 14 9 14 1 15 11 15 2 16 11 16 1 17 12 17 2 18 12 18 1 19 18 19 1 20 19 20 1 21 19 21 2 22 20 22 1 23 21 23 1 24 22 23 2 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 8 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 14 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 21 37 1 39 22 38 1 40 23 39 1 @SUBSTRUCTURE 1 noname 1