@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3565 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 4.1524 4.4179 -1.5889 Br 1 noname -0.0507 2 C1 2.9214 4.6619 -0.2139 C.2 1 noname -0.0249 3 C2 1.7204 3.9270 -0.2018 C.2 1 noname -0.0324 4 C3 3.1844 5.5859 0.8140 C.2 1 noname -0.0571 5 C4 0.7854 4.0981 0.8420 C.2 1 noname -0.0232 6 C5 2.2504 5.7740 1.8460 C.2 1 noname -0.0547 7 N1 -0.3995 3.4351 0.8911 N.3 1 noname 0.0031 8 C6 1.0544 5.0361 1.8560 C.2 1 noname -0.0553 9 C7 -0.6035 2.1092 0.6521 C.2 1 noname 0.0285 10 N2 0.4343 1.2913 0.3372 N.2 1 noname -0.2359 11 C8 -1.9025 1.5613 0.7442 C.2 1 noname 0.0075 12 C9 0.2773 -0.0295 0.1003 C.2 1 noname 0.0303 13 C10 -2.0455 0.1764 0.4882 C.2 1 noname 0.0473 14 C11 -3.0444 2.3183 1.0762 C.2 1 noname 0.0200 15 N3 -0.9576 -0.5695 0.1783 N.2 1 noname -0.2371 16 C12 -3.3135 -0.4314 0.5643 C.2 1 noname 0.0880 17 C13 -4.3165 1.7254 1.1433 C.2 1 noname 0.0557 18 O1 -3.4125 -1.7693 0.3253 O.3 1 noname -0.2529 19 C14 -4.4545 0.3435 0.8693 C.2 1 noname 0.0885 20 O2 -5.3335 2.5793 1.4733 O.3 1 noname -0.2637 21 C15 -3.7625 -2.6382 1.4043 C.3 1 noname 0.0425 22 O3 -5.6814 -0.2424 0.9183 O.3 1 noname -0.2519 23 C16 -6.7015 2.1904 1.6113 C.3 1 noname 0.0424 24 C17 -6.2544 -0.7693 -0.2815 C.3 1 noname 0.0425 25 H1 1.5204 3.2671 -0.9548 H 1 noname 0.0651 26 H2 4.0503 6.1269 0.8171 H 1 noname 0.0634 27 H3 2.4393 6.4470 2.5890 H 1 noname 0.0623 28 H4 -1.1705 3.9531 1.1681 H 1 noname 0.1357 29 H5 0.3803 5.1831 2.6091 H 1 noname 0.0639 30 H6 1.0822 -0.6114 -0.1346 H 1 noname 0.1062 31 H7 -2.9595 3.3173 1.2703 H 1 noname 0.0659 32 H8 -3.7636 -3.6651 1.0404 H 1 noname 0.0535 33 H9 -3.0316 -2.5502 2.2094 H 1 noname 0.0535 34 H10 -4.7555 -2.4012 1.7874 H 1 noname 0.0535 35 H11 -7.2855 3.0634 1.9014 H 1 noname 0.0535 36 H12 -7.0845 1.8115 0.6634 H 1 noname 0.0535 37 H13 -6.8025 1.4285 2.3853 H 1 noname 0.0535 38 H14 -7.2565 -1.1372 -0.0584 H 1 noname 0.0535 39 H15 -6.3275 0.0126 -1.0394 H 1 noname 0.0535 40 H16 -5.6575 -1.5942 -0.6694 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 19 1 28 17 20 1 29 17 19 2 30 18 21 1 31 19 22 1 32 20 23 1 33 21 32 1 34 21 33 1 35 21 34 1 36 22 24 1 37 23 35 1 38 23 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1