@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3690 41 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.9791 8.0755 0.4377 Br 1 noname -0.0507 2 C1 3.1541 6.3055 0.9867 C.2 1 noname -0.0248 3 C2 2.1310 5.3766 0.7168 C.2 1 noname -0.0318 4 C3 4.3090 5.8905 1.6748 C.2 1 noname -0.0565 5 C4 2.2550 4.0336 1.1208 C.2 1 noname -0.0231 6 C5 4.4350 4.5566 2.0968 C.2 1 noname -0.0547 7 N1 1.2219 3.1957 0.8499 N.3 1 noname 0.0160 8 C6 3.4109 3.6337 1.8269 C.2 1 noname -0.0547 9 C7 1.3079 1.9108 0.4160 C.2 1 noname 0.0892 10 N2 2.4988 1.2958 0.1930 N.2 1 noname -0.2088 11 C8 0.1168 1.2019 0.1750 C.2 1 noname 0.0556 12 C9 2.5878 0.0189 -0.2488 C.2 1 noname 0.0627 13 N3 -1.1091 1.7499 0.3691 N.2 1 noname -0.2034 14 C10 0.2368 -0.1260 -0.2868 C.2 1 noname 0.0309 15 N4 1.4547 -0.6829 -0.4857 N.2 1 noname -0.2296 16 C11 -2.2422 1.0480 0.1291 C.2 1 noname 0.0948 17 C12 -0.9522 -0.8300 -0.5268 C.2 1 noname 0.0554 18 N5 -2.1492 -0.2299 -0.3148 N.2 1 noname -0.2177 19 N6 -3.4332 1.6400 0.3382 N.3 1 noname -0.0688 20 C13 -4.6713 0.9810 0.1142 C.3 1 noname 0.0082 21 C14 -5.8553 1.9061 0.4463 C.3 1 noname 0.0309 22 C15 -5.8764 2.2842 1.8663 C.2 1 noname -0.0709 23 N7 -5.9575 1.4462 2.9044 N.3 1 noname -0.0531 24 C16 -5.8124 3.5662 2.3974 C.2 1 noname 0.0034 25 C17 -5.9425 2.1743 4.0305 C.2 1 noname -0.0619 26 N8 -5.8535 3.4823 3.7364 N.2 1 noname -0.2466 27 H1 1.2890 5.6746 0.2198 H 1 noname 0.0651 28 H2 5.0600 6.5526 1.8758 H 1 noname 0.0634 29 H3 5.2689 4.2586 2.6029 H 1 noname 0.0623 30 H4 0.3279 3.5648 0.9269 H 1 noname 0.1358 31 H5 3.5079 2.6708 2.1510 H 1 noname 0.0639 32 H6 3.5007 -0.4099 -0.4027 H 1 noname 0.1062 33 H7 -0.9192 -1.7929 -0.8617 H 1 noname 0.0864 34 H8 -3.4413 2.5540 0.6622 H 1 noname 0.1312 35 H9 -4.7413 0.6951 -0.9376 H 1 noname 0.0436 36 H10 -4.7293 0.0791 0.7273 H 1 noname 0.0436 37 H11 -5.7954 2.7992 -0.1776 H 1 noname 0.0343 38 H12 -6.7824 1.3831 0.2133 H 1 noname 0.0343 39 H13 -6.0125 0.4803 2.8535 H 1 noname 0.1534 40 H14 -5.7445 4.4303 1.8594 H 1 noname 0.0856 41 H15 -5.9906 1.7903 4.9745 H 1 noname 0.1013 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 32 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 19 1 27 17 18 1 28 17 33 1 29 19 20 1 30 19 34 1 31 20 21 1 32 20 35 1 33 20 36 1 34 21 22 1 35 21 37 1 36 21 38 1 37 22 23 1 38 22 24 2 39 23 25 1 40 23 39 1 41 24 26 1 42 24 40 1 43 25 26 2 44 25 41 1 @SUBSTRUCTURE 1 noname 1