@MOLECULE DB01715 33 32 1 SMALL USER_CHARGES @ATOM 1 O1 5.2856 -3.0474 0.0000 O.2 1 noname -0.2559 2 C1 4.0567 -2.8190 0.0000 C.2 1 noname 0.1348 3 O2 3.1794 -3.8451 0.0000 O.3 1 noname -0.2189 4 C2 3.5700 -1.4425 0.0000 C.3 1 noname 0.0335 5 C3 2.0400 -1.4425 0.0000 C.3 1 noname -0.0439 6 C4 1.5300 0.0000 0.0000 C.3 1 noname -0.0527 7 C5 0.0000 0.0000 0.0000 C.3 1 noname -0.0517 8 C6 -0.5100 1.4425 0.0000 C.3 1 noname -0.0365 9 C7 -2.0400 1.4425 0.0000 C.3 1 noname 0.0190 10 N1 -2.5273 2.8209 0.0000 N.3 1 noname -0.3263 11 C8 -2.5500 0.7212 -1.2492 C.3 1 noname 0.0164 12 N2 -4.0120 0.7212 -1.2492 N.3 1 noname -0.3265 13 C9 -2.0400 1.4425 -2.4985 C.3 1 noname -0.0485 14 H1 2.9715 -4.0883 0.9051 H 1 noname 0.2213 15 H2 3.8992 -1.0082 0.9440 H 1 noname 0.0372 16 H3 3.8992 -1.0082 -0.9440 H 1 noname 0.0372 17 H4 1.7253 -1.8875 -0.9440 H 1 noname 0.0272 18 H5 1.7253 -1.8875 0.9440 H 1 noname 0.0272 19 H6 1.8447 0.4450 0.9440 H 1 noname 0.0267 20 H7 1.8447 0.4450 -0.9440 H 1 noname 0.0267 21 H8 -0.3147 -0.4450 -0.9440 H 1 noname 0.0267 22 H9 -0.3147 -0.4450 0.9440 H 1 noname 0.0267 23 H10 -0.1953 1.8875 0.9440 H 1 noname 0.0283 24 H11 -0.1953 1.8875 -0.9440 H 1 noname 0.0283 25 H12 -2.4248 0.9677 0.9025 H 1 noname 0.0478 26 H13 -1.8710 3.5886 0.0000 H 1 noname 0.1187 27 H14 -3.5203 3.0054 0.0000 H 1 noname 0.1187 28 H15 -2.2307 -0.3209 -1.2492 H 1 noname 0.0475 29 H16 -4.5170 1.5959 -1.2492 H 1 noname 0.1187 30 H17 -4.5170 -0.1534 -1.2492 H 1 noname 0.1187 31 H18 -1.7358 0.7075 -3.2436 H 1 noname 0.0247 32 H19 -2.8344 2.0669 -2.9073 H 1 noname 0.0247 33 H20 -1.1865 2.0669 -2.2345 H 1 noname 0.0247 @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 1 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 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 @SUBSTRUCTURE 1 noname 1