@MOLECULE DB02594 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 0.8372 0.0566 -1.6902 O.2 1 noname -0.2488 2 C1 0.7798 0.7053 -0.6233 C.2 1 noname 0.1019 3 N1 1.2481 1.9914 -0.5514 N.2 1 noname -0.1588 4 N2 0.2436 0.1504 0.5186 N.3 1 noname 0.0543 5 C2 1.2013 2.7314 0.6089 C.2 1 noname -0.0358 6 C3 0.1666 0.8843 1.6976 C.2 1 noname -0.0523 7 C4 -0.2561 -1.1957 0.3934 C.3 1 noname 0.1256 8 N3 1.6877 3.9800 0.6024 N.3 1 noname -0.1313 9 C5 0.6534 2.2126 1.8126 C.2 1 noname -0.0084 10 O2 -1.6365 -1.1671 0.0190 O.3 1 noname -0.3537 11 C6 -0.1750 -2.1673 1.5934 C.3 1 noname 0.0167 12 C7 -1.9669 -2.5554 0.0918 C.3 1 noname 0.1087 13 C8 -1.2999 -3.1602 1.3328 C.3 1 noname 0.0864 14 C9 -3.4849 -2.7133 0.2006 C.3 1 noname 0.0721 15 O3 -0.7471 -4.4260 1.0035 O.3 1 noname -0.3900 16 O4 -4.1036 -2.1388 -0.9411 O.3 1 noname -0.3934 17 H1 -0.2911 0.4019 2.5613 H 1 noname 0.0759 18 H2 0.4114 -1.5321 -0.4000 H 1 noname 0.0788 19 H3 2.6861 4.1330 0.5999 H 1 noname 0.1257 20 H4 1.0560 4.7680 0.5999 H 1 noname 0.1257 21 H5 0.6105 2.7825 2.7408 H 1 noname 0.0666 22 H6 0.7683 -2.7097 1.5293 H 1 noname 0.0335 23 H7 -0.4244 -1.6127 2.4980 H 1 noname 0.0335 24 H8 -1.5922 -3.0056 -0.8274 H 1 noname 0.0655 25 H9 -1.9529 -3.3746 2.1789 H 1 noname 0.0629 26 H10 -3.7179 -3.7771 0.1532 H 1 noname 0.0591 27 H11 -3.8265 -2.1177 1.0471 H 1 noname 0.0591 28 H12 -0.5386 -4.9036 1.8098 H 1 noname 0.2105 29 H13 -4.4175 -2.8370 -1.5204 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 7 4 1 7 5 8 1 8 5 9 1 9 6 9 2 10 7 10 1 11 7 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1