@MOLECULE DB03094 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6497 1.6044 -0.2942 O.2 1 noname -0.2869 2 C1 -0.5235 1.1392 -0.0152 C.2 1 noname 0.0592 3 N1 0.7675 1.8088 -0.0069 N.3 1 noname -0.0446 4 C2 -0.1476 -0.2754 0.4042 C.3 1 noname 0.0953 5 C3 1.5930 0.8114 -0.6790 C.3 1 noname 0.0833 6 C4 1.1229 3.0723 0.5082 C.3 1 noname 0.0935 7 N2 1.1488 -0.5111 -0.2260 N.3 1 noname -0.2881 8 C5 0.0069 -0.3323 1.9253 C.3 1 noname 0.0164 9 C6 3.0587 1.0175 -0.2915 C.3 1 noname 0.0308 10 C7 0.8482 3.1083 1.9417 C.2 1 noname 0.1425 11 N3 0.3679 -1.6906 2.3281 N.3 1 noname -0.3284 12 N4 3.8861 0.0179 -0.9651 N.3 1 noname -0.3254 13 C8 3.5059 2.4184 -0.7142 C.3 1 noname -0.0471 14 O2 1.7773 3.3190 2.7509 O.2 1 noname -0.2505 15 O3 -0.4091 2.9139 2.3931 O.3 1 noname -0.2147 16 H1 -0.8692 -1.0285 0.0877 H 1 noname 0.0576 17 H2 1.4534 0.8962 -1.7567 H 1 noname 0.0658 18 H3 2.2019 3.1594 0.3812 H 1 noname 0.0544 19 H4 0.4581 3.7925 0.0312 H 1 noname 0.0544 20 H5 1.6311 -1.3929 -0.3263 H 1 noname 0.1246 21 H6 0.8563 0.2960 2.1933 H 1 noname 0.0446 22 H7 -0.9728 -0.1398 2.3628 H 1 noname 0.0446 23 H8 3.1969 0.8765 0.7805 H 1 noname 0.0490 24 H9 -0.3528 -2.3844 2.4672 H 1 noname 0.1184 25 H10 1.3379 -1.9351 2.4672 H 1 noname 0.1184 26 H11 3.4981 -0.8851 -1.1978 H 1 noname 0.1187 27 H12 4.8457 0.2304 -1.1978 H 1 noname 0.1187 28 H13 3.6984 3.0215 0.1731 H 1 noname 0.0247 29 H14 4.4167 2.3452 -1.3084 H 1 noname 0.0247 30 H15 2.7210 2.8864 -1.3084 H 1 noname 0.0247 31 H16 -0.4080 2.9141 3.3531 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 1 10 6 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1