@MOLECULE DB03342 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8095 -1.2864 0.2497 O.2 1 noname -0.2598 2 C1 -0.5688 -1.1920 0.1297 C.2 1 noname 0.0830 3 O2 0.1979 -2.3029 0.1528 O.3 1 noname -0.2191 4 C2 0.0213 0.0566 -0.0276 C.2 1 noname -0.0078 5 C3 1.4009 0.1615 -0.1611 C.2 1 noname -0.0052 6 C4 -0.7682 1.2004 -0.0514 C.2 1 noname -0.0277 7 C5 1.9910 1.4101 -0.3183 C.2 1 noname 0.0075 8 C6 -0.1781 2.4490 -0.2087 C.2 1 noname -0.0218 9 N1 3.3209 1.5113 -0.4470 N.3 1 noname -0.1163 10 C7 1.2015 2.5539 -0.3421 C.2 1 noname -0.0068 11 C8 3.9067 1.6565 0.8273 C.3 1 noname 0.1107 12 N2 1.7704 3.7577 -0.4937 N.3 1 noname -0.1353 13 N3 5.3578 1.7668 0.6869 N.3 1 noname -0.3035 14 N4 3.5838 0.4904 1.6479 N.3 1 noname -0.3035 15 C9 1.2014 4.8411 0.0522 C.2 1 noname 0.1278 16 O3 1.7321 5.9640 -0.0893 O.2 1 noname -0.2772 17 C10 -0.0383 4.7101 0.8121 C.3 1 noname 0.0098 18 H1 0.3709 -2.5535 1.0632 H 1 noname 0.2216 19 H2 2.0200 -0.7354 -0.1424 H 1 noname 0.0648 20 H3 -1.8501 1.1181 0.0533 H 1 noname 0.0631 21 H4 -0.7972 3.3460 -0.2273 H 1 noname 0.0640 22 H5 3.7940 1.4832 -1.3389 H 1 noname 0.1311 23 H6 3.4978 2.5622 1.2753 H 1 noname 0.0813 24 H7 2.6280 3.8483 -1.0194 H 1 noname 0.1371 25 H8 5.9253 0.9328 0.6385 H 1 noname 0.1212 26 H9 5.7927 2.6771 0.6385 H 1 noname 0.1212 27 H10 2.6292 0.3211 1.9314 H 1 noname 0.1212 28 H11 4.3151 -0.1458 1.9314 H 1 noname 0.1212 29 H12 0.1851 4.7337 1.8787 H 1 noname 0.0324 30 H13 -0.7063 5.5344 0.5625 H 1 noname 0.0324 31 H14 -0.5192 3.7643 0.5625 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 15 16 2 17 15 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 11 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 17 29 1 30 17 30 1 31 17 31 1 @SUBSTRUCTURE 1 noname 1