@MOLECULE DB03763 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 2.3167 3.3961 1.1013 O.2 1 noname -0.2496 2 C1 1.7350 2.3006 0.9462 C.2 1 noname 0.1028 3 N1 1.1716 1.9944 -0.2677 N.2 1 noname -0.1270 4 N2 1.6647 1.4166 1.9867 N.3 1 noname 0.0456 5 C2 0.5279 0.7985 -0.4625 C.2 1 noname 0.0518 6 C3 1.0284 0.2209 1.8328 C.2 1 noname -0.0382 7 C4 2.2535 1.7434 3.2255 C.3 1 noname 0.0006 8 O2 -0.0069 0.5157 -1.6694 O.3 1 noname -0.2544 9 C5 0.4187 -0.1469 0.5964 C.2 1 noname 0.0395 10 C6 -0.3122 -1.4171 0.3521 C.3 1 noname 0.0908 11 O3 -1.6604 -1.1721 -0.0209 O.3 1 noname -0.3648 12 C7 -0.4343 -2.4391 1.5052 C.3 1 noname 0.0066 13 C8 -2.2038 -2.4866 -0.0678 C.3 1 noname 0.1074 14 C9 -1.6293 -3.2759 1.1055 C.3 1 noname 0.0854 15 C10 -3.7264 -2.4139 0.0632 C.3 1 noname 0.0720 16 O4 -1.1866 -4.5460 0.6500 O.3 1 noname -0.3901 17 O5 -4.2573 -1.6439 -1.0052 O.3 1 noname -0.3934 18 H1 1.0070 -0.4413 2.6983 H 1 noname 0.0762 19 H2 2.5074 0.8279 3.7598 H 1 noname 0.0403 20 H3 3.1579 2.3274 3.0552 H 1 noname 0.0403 21 H4 1.5503 2.3274 3.8192 H 1 noname 0.0403 22 H5 -0.0568 -0.4363 -1.7821 H 1 noname 0.2199 23 H6 0.2819 -1.8134 -0.4713 H 1 noname 0.0657 24 H7 0.4440 -3.0844 1.4870 H 1 noname 0.0324 25 H8 -0.6960 -1.9003 2.4159 H 1 noname 0.0324 26 H9 -1.9158 -2.9119 -1.0292 H 1 noname 0.0655 27 H10 -2.3258 -3.5093 1.9108 H 1 noname 0.0629 28 H11 -4.1256 -3.4186 -0.0760 H 1 noname 0.0591 29 H12 -3.9611 -1.8550 0.9691 H 1 noname 0.0591 30 H13 -0.9914 -5.1063 1.4047 H 1 noname 0.2105 31 H14 -4.5952 -2.2308 -1.6856 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 9 2 10 10 9 1 11 10 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1