@MOLECULE DB02500 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8569 -0.8299 -0.1850 O.2 1 noname -0.2829 2 C1 -0.1063 0.1640 -0.0790 C.2 1 noname 0.0206 3 N1 1.2605 0.0200 0.0224 N.3 1 noname 0.0778 4 N2 -0.6145 1.4448 -0.0592 N.3 1 noname 0.0208 5 C2 2.1088 1.1022 0.1402 C.2 1 noname 0.0644 6 C3 0.1944 2.5569 0.0569 C.2 1 noname -0.0424 7 O2 3.3402 0.9063 0.2285 O.2 1 noname -0.2885 8 C4 1.6120 2.4392 0.1636 C.2 1 noname 0.0453 9 C5 -0.4145 3.8837 0.0709 C.3 1 noname -0.0097 10 C6 2.4887 3.6000 0.2874 C.3 1 noname -0.0336 11 C7 -1.1818 4.1066 -1.2339 C.3 1 noname 0.0102 12 C8 -1.8199 5.4971 -1.2192 C.3 1 noname 0.0485 13 C9 -0.2176 4.0004 -2.4170 C.3 1 noname 0.0485 14 O3 -2.7148 5.5956 -0.1211 O.3 1 noname -0.3958 15 O4 -0.9298 4.2072 -3.6280 O.3 1 noname -0.3958 16 H1 1.6538 -0.9102 0.0099 H 1 noname 0.1417 17 H2 -1.6137 1.5727 -0.1323 H 1 noname 0.1381 18 H3 -1.1419 3.8712 0.8826 H 1 noname 0.0331 19 H4 0.4129 4.5930 0.0915 H 1 noname 0.0331 20 H5 2.6544 3.8194 1.3422 H 1 noname 0.0282 21 H6 3.4434 3.3873 -0.1938 H 1 noname 0.0282 22 H7 2.0230 4.4601 -0.1938 H 1 noname 0.0282 23 H8 -1.9608 3.3503 -1.3309 H 1 noname 0.0353 24 H9 -1.0349 6.2268 -1.0209 H 1 noname 0.0567 25 H10 -2.4409 5.5931 -2.1098 H 1 noname 0.0567 26 H11 0.4901 4.8268 -2.3511 H 1 noname 0.0567 27 H12 0.1460 2.9740 -2.4652 H 1 noname 0.0567 28 H13 -2.9562 4.7149 0.1751 H 1 noname 0.2100 29 H14 -1.1571 3.3583 -4.0145 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 2 10 8 10 1 11 9 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 3 16 1 17 4 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 15 29 1 @SUBSTRUCTURE 1 noname 1