@MOLECULE DB03172 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.7195 -0.1645 -0.8164 O.3 1 noname -0.3484 2 C1 2.4157 -0.1304 -0.2592 C.3 1 noname 0.1577 3 C2 4.1686 -1.4506 -0.4475 C.3 1 noname 0.1117 4 N1 1.7270 1.0433 -0.6678 N.3 1 noname 0.0029 5 C3 1.7561 -1.4350 -0.6906 C.3 1 noname 0.1257 6 C4 2.9538 -2.3751 -0.5818 C.3 1 noname 0.1126 7 C5 5.2644 -1.9048 -1.4138 C.3 1 noname 0.0722 8 C6 1.4801 1.4259 -1.9354 C.2 1 noname 0.0883 9 C7 1.2847 1.9924 0.1865 C.2 1 noname -0.0961 10 O2 0.7739 -1.8074 0.2649 O.3 1 noname -0.3857 11 O3 2.8294 -3.1665 0.5906 O.3 1 noname -0.3873 12 O4 6.3502 -0.9911 -1.3612 O.3 1 noname -0.3934 13 N2 1.7329 0.7757 -3.1118 N.2 1 noname -0.2547 14 C8 0.8819 2.6855 -1.8693 C.2 1 noname -0.0228 15 C9 0.7338 3.0563 -0.5437 C.2 1 noname -0.0243 16 C10 1.4038 1.3838 -4.2924 C.2 1 noname 0.0469 17 C11 0.5544 3.3162 -3.0903 C.2 1 noname 0.0401 18 N3 0.8367 2.6310 -4.2484 N.2 1 noname -0.2676 19 N4 -0.0082 4.5320 -3.1186 N.3 1 noname -0.1131 20 H1 2.4503 -0.0025 0.8228 H 1 noname 0.0852 21 H2 4.5609 -1.3867 0.5675 H 1 noname 0.0656 22 H3 1.2057 -1.4302 -1.6314 H 1 noname 0.0674 23 H4 3.0264 -3.1008 -1.3919 H 1 noname 0.0657 24 H5 5.6635 -2.8518 -1.0507 H 1 noname 0.0591 25 H6 4.8718 -1.8318 -2.4280 H 1 noname 0.0591 26 H7 1.3591 1.9139 1.2711 H 1 noname 0.0793 27 H8 1.1220 -1.6754 1.1498 H 1 noname 0.2107 28 H9 2.8546 -4.0964 0.3532 H 1 noname 0.2106 29 H10 6.5693 -0.8068 -0.4449 H 1 noname 0.2101 30 H11 0.2865 3.9744 -0.1627 H 1 noname 0.0644 31 H12 1.5889 0.8868 -5.2446 H 1 noname 0.1062 32 H13 0.5736 5.3576 -3.1293 H 1 noname 0.1258 33 H14 -1.0141 4.6229 -3.1293 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 8 14 1 15 9 15 2 16 13 16 1 17 14 17 2 18 14 15 1 19 16 18 2 20 17 19 1 21 17 18 1 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 15 30 1 33 16 31 1 34 19 32 1 35 19 33 1 @SUBSTRUCTURE 1 noname 1