@MOLECULE DB02286 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 3.5723 -3.5420 0.4644 O.2 1 noname -0.2495 2 C1 3.9003 -2.3624 0.2125 C.2 1 noname 0.1439 3 O2 5.0584 -2.1069 -0.4325 O.3 1 noname -0.2139 4 C2 3.0310 -1.2609 0.6158 C.3 1 noname 0.0954 5 N1 3.7555 -0.3770 1.5276 N.3 1 noname -0.3191 6 C3 2.5985 -0.4729 -0.6223 C.3 1 noname -0.0010 7 C4 1.7291 0.6285 -0.2189 C.2 1 noname -0.0328 8 C5 0.3414 0.6068 -0.0956 C.2 1 noname -0.0345 9 C6 2.1133 1.9285 0.1253 C.2 1 noname -0.1307 10 C7 -0.5944 -0.4124 -0.4552 C.2 1 noname -0.0123 11 C8 -0.0664 1.8762 0.3458 C.2 1 noname -0.0916 12 N2 1.0253 2.6519 0.4724 N.3 1 noname -0.0897 13 N3 -0.1965 -1.6292 -0.8511 N.3 1 noname -0.1501 14 C9 -1.9758 -0.0631 -0.3695 C.2 1 noname -0.0520 15 C10 -1.4498 2.2227 0.4858 C.2 1 noname -0.0657 16 C11 -2.3945 1.2261 0.0976 C.2 1 noname -0.0511 17 H1 5.7552 -1.9532 0.2097 H 1 noname 0.2213 18 H2 2.1788 -1.6795 1.1513 H 1 noname 0.0575 19 H3 4.6822 -0.6261 1.8425 H 1 noname 0.1191 20 H4 3.3293 0.4828 1.8425 H 1 noname 0.1191 21 H5 3.4900 -0.0112 -1.0467 H 1 noname 0.0338 22 H6 1.9826 -1.1324 -1.2337 H 1 noname 0.0338 23 H7 3.1283 2.3261 0.1233 H 1 noname 0.0792 24 H8 1.0277 3.6150 0.7768 H 1 noname 0.1522 25 H9 -0.8779 -2.3597 -1.0003 H 1 noname 0.1243 26 H10 0.7849 -1.8159 -1.0003 H 1 noname 0.1243 27 H11 -2.7263 -0.7956 -0.6667 H 1 noname 0.0639 28 H12 -1.7667 3.1933 0.8675 H 1 noname 0.0642 29 H13 -3.4585 1.4544 0.1591 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 11 15 2 15 11 12 1 16 14 16 2 17 15 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1