@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3609 27 29 1 SMALL USER_CHARGES @ATOM 1 Br1 6.0932 2.8226 -0.3525 Br 1 noname -0.0507 2 C1 4.6621 3.6087 0.5415 C.2 1 noname -0.0249 3 C2 3.3780 3.0367 0.4625 C.2 1 noname -0.0323 4 C3 4.8581 4.7798 1.2966 C.2 1 noname -0.0569 5 C4 2.2879 3.6188 1.1456 C.2 1 noname -0.0232 6 C5 3.7750 5.3768 1.9636 C.2 1 noname -0.0547 7 N1 1.0239 3.1258 1.0846 N.3 1 noname 0.0089 8 C6 2.4959 4.7999 1.8837 C.2 1 noname -0.0551 9 C7 0.6518 1.8178 1.1696 C.2 1 noname 0.0659 10 N2 1.5758 0.8368 1.3477 N.2 1 noname -0.2150 11 C8 -0.7102 1.4598 1.0887 C.2 1 noname 0.0324 12 C9 1.2477 -0.4721 1.4437 C.2 1 noname 0.0680 13 C10 -1.0272 0.0848 1.1917 C.2 1 noname 0.0582 14 C11 -1.7682 2.3749 0.9107 C.2 1 noname -0.0071 15 N3 -0.0512 -0.8350 1.3648 N.2 1 noname -0.2085 16 N4 -2.3193 -0.3191 1.1207 N.2 1 noname -0.2092 17 C12 -3.0953 1.9209 0.8417 C.2 1 noname -0.0154 18 C13 -3.3504 0.5449 0.9508 C.2 1 noname 0.0121 19 H1 3.2310 2.1957 -0.0983 H 1 noname 0.0651 20 H2 5.7831 5.2068 1.3626 H 1 noname 0.0634 21 H3 3.9170 6.2299 2.5057 H 1 noname 0.0623 22 H4 0.3098 3.7778 1.0146 H 1 noname 0.1357 23 H5 1.7149 5.2429 2.3707 H 1 noname 0.0639 24 H6 1.9727 -1.1760 1.5758 H 1 noname 0.1062 25 H7 -1.5833 3.3760 0.8307 H 1 noname 0.0631 26 H8 -3.8634 2.5800 0.7138 H 1 noname 0.0639 27 H9 -4.3074 0.1950 0.9028 H 1 noname 0.0840 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 24 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 25 1 26 16 18 1 27 17 18 2 28 17 26 1 29 18 27 1 @SUBSTRUCTURE 1 noname 1