@MOLECULE DB02950 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 2.0496 1.5515 -2.7844 Br 1 noname -0.0291 2 C1 1.4581 1.0142 -1.1414 C.2 1 noname 0.0391 3 N1 1.5020 -0.1830 -0.6985 N.2 1 noname -0.1916 4 C2 0.9129 1.8148 -0.2184 C.2 1 noname 0.0072 5 C3 1.0246 -0.2324 0.4801 C.2 1 noname 0.0980 6 C4 0.5200 1.0549 0.9306 C.3 1 noname 0.0358 7 C5 1.0159 -1.4526 1.2583 C.2 1 noname 0.0499 8 C6 -1.0082 1.1404 1.2972 C.3 1 noname 0.0203 9 O1 2.0360 -2.0482 1.6671 O.2 1 noname -0.2859 10 N2 -0.3742 -1.8919 1.4994 N.3 1 noname -0.0692 11 C7 -2.0315 1.1807 0.2631 C.2 1 noname 0.1410 12 C8 -1.4557 0.2758 2.5105 C.3 1 noname -0.0306 13 C9 -0.9975 -1.2027 2.6495 C.3 1 noname 0.0037 14 N3 -2.8558 2.1421 0.1638 N.2 1 noname -0.1682 15 C10 -2.3015 0.1905 -0.7465 C.2 1 noname 0.1618 16 C11 -3.6591 1.9176 -0.8079 C.2 1 noname 0.0143 17 O2 -1.7341 -0.8955 -0.9939 O.2 1 noname -0.2470 18 N4 -3.3688 0.7986 -1.3546 N.2 1 noname -0.1247 19 N5 -4.6298 2.7127 -1.1844 N.3 1 noname -0.0961 20 H1 0.8081 2.8886 -0.3740 H 1 noname 0.0611 21 H2 0.9929 1.3863 1.8551 H 1 noname 0.0421 22 H3 -1.0752 2.2060 1.5167 H 1 noname 0.0381 23 H4 -0.8466 -2.5871 0.9394 H 1 noname 0.1313 24 H5 -1.0159 0.7753 3.3738 H 1 noname 0.0287 25 H6 -2.5393 0.2127 2.4109 H 1 noname 0.0287 26 H7 -1.9077 -1.7764 2.8244 H 1 noname 0.0433 27 H8 -0.2057 -1.1950 3.3986 H 1 noname 0.0433 28 H9 -4.4497 3.6959 -1.3295 H 1 noname 0.1273 29 H10 -5.5582 2.3425 -1.3295 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 6 4 1 6 5 7 1 7 5 6 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 8 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 18 2 22 4 20 1 23 6 21 1 24 8 22 1 25 10 23 1 26 12 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1