@MOLECULE DB04546 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 2.7620 -2.5821 1.1551 O.3 1 noname -0.3484 2 C1 1.7276 -1.8929 0.4723 C.3 1 noname 0.1577 3 C2 3.9230 -2.0033 0.6171 C.3 1 noname 0.1117 4 N1 0.4482 -2.3071 0.9675 N.3 1 noname -0.0225 5 C3 2.1083 -0.4160 0.5560 C.3 1 noname 0.1257 6 C4 3.6272 -0.5137 0.4325 C.3 1 noname 0.1126 7 C5 5.0817 -2.1750 1.6015 C.3 1 noname 0.0722 8 C6 0.0031 -3.5896 0.9856 C.2 1 noname -0.0309 9 C7 -0.5287 -1.5356 1.5378 C.2 1 noname -0.0370 10 O2 1.5851 0.2724 -0.5704 O.3 1 noname -0.3857 11 O3 4.0230 -0.1103 -0.8702 O.3 1 noname -0.3873 12 O4 5.3056 -3.5581 1.8324 O.3 1 noname -0.3934 13 C8 -1.2526 -3.5373 1.6348 C.2 1 noname 0.0499 14 C9 0.5908 -4.8008 0.5123 C.2 1 noname -0.0225 15 N2 -1.5671 -2.2829 1.9468 N.2 1 noname -0.2164 16 C10 -1.9829 -4.7233 1.8776 C.2 1 noname -0.0169 17 C11 -0.1715 -5.9740 0.7721 C.2 1 noname -0.0891 18 N3 -3.1396 -4.7255 2.4818 N.2 1 noname -0.2567 19 N4 -1.3818 -5.8707 1.4290 N.3 1 noname -0.0230 20 H1 1.6156 -2.2007 -0.5674 H 1 noname 0.0852 21 H2 4.1318 -2.5207 -0.3193 H 1 noname 0.0656 22 H3 1.7176 0.1473 1.4035 H 1 noname 0.0674 23 H4 4.1809 0.1482 1.0983 H 1 noname 0.0657 24 H5 5.9895 -1.8097 1.1215 H 1 noname 0.0591 25 H6 4.7712 -1.7662 2.5630 H 1 noname 0.0591 26 H7 -0.4847 -0.4526 1.6528 H 1 noname 0.1016 27 H8 1.2824 -0.3642 -1.2222 H 1 noname 0.2107 28 H9 4.1870 -0.8873 -1.4097 H 1 noname 0.2106 29 H10 5.3325 -3.7245 2.7775 H 1 noname 0.2101 30 H11 1.5483 -4.8277 -0.0077 H 1 noname 0.0653 31 H12 0.1748 -6.9609 0.4650 H 1 noname 0.0753 32 H13 -2.9971 -4.7252 3.4817 H 1 noname 0.1889 33 H14 -1.8833 -6.7304 1.6006 H 1 noname 0.1351 @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 13 15 1 18 14 17 2 19 16 18 2 20 16 19 1 21 17 19 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 14 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @SUBSTRUCTURE 1 noname 1