@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3654 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 2.7550 9.7996 2.6660 Br 1 noname -0.0507 2 C1 1.9659 8.3286 3.4901 C.2 1 noname -0.0249 3 C2 1.2649 7.3786 2.7232 C.2 1 noname -0.0323 4 C3 2.0719 8.1586 4.8842 C.2 1 noname -0.0569 5 C4 0.6558 6.2646 3.3412 C.2 1 noname -0.0232 6 C5 1.4828 7.0446 5.5033 C.2 1 noname -0.0547 7 N1 -0.0082 5.3026 2.6502 N.3 1 noname 0.0083 8 C6 0.7828 6.0996 4.7343 C.2 1 noname -0.0551 9 C7 -0.9032 5.4926 1.6403 C.2 1 noname 0.0584 10 N2 -1.2363 6.7437 1.2253 N.2 1 noname -0.2177 11 C8 -1.5133 4.3856 1.0133 C.2 1 noname 0.0038 12 C9 -2.1244 6.9737 0.2303 C.2 1 noname 0.0594 13 C10 -2.4394 4.6477 -0.0246 C.2 1 noname 0.0254 14 C11 -1.2593 3.0426 1.3523 C.2 1 noname 0.0261 15 N3 -2.7144 5.9237 -0.3826 N.2 1 noname -0.2357 16 C12 -3.0775 3.5907 -0.6936 C.2 1 noname 0.0103 17 N4 -1.8934 2.0476 0.6833 N.2 1 noname -0.2558 18 C13 -2.7835 2.2707 -0.3165 C.2 1 noname 0.0392 19 N5 -3.3845 1.2457 -0.9555 N.3 1 noname -0.1062 20 C14 -3.1276 -0.1142 -0.6435 C.3 1 noname 0.0142 21 C15 -3.9727 -1.0271 -1.5465 C.3 1 noname 0.0106 22 N6 -3.8337 -0.6941 -2.9815 N.3 1 noname -0.3080 23 C16 -4.8028 -1.4811 -3.7645 C.3 1 noname -0.0136 24 C17 -2.4707 -0.9760 -3.4694 C.3 1 noname -0.0136 25 H1 1.1998 7.4916 1.7102 H 1 noname 0.0651 26 H2 2.5789 8.8397 5.4523 H 1 noname 0.0634 27 H3 1.5648 6.9197 6.5124 H 1 noname 0.0623 28 H4 0.1397 4.3886 2.9363 H 1 noname 0.1357 29 H5 0.3607 5.2917 5.1934 H 1 noname 0.0639 30 H6 -2.3454 7.9278 -0.0526 H 1 noname 0.1062 31 H7 -0.6004 2.8036 2.0934 H 1 noname 0.0848 32 H8 -3.7435 3.7797 -1.4436 H 1 noname 0.0679 33 H9 -4.0096 1.4438 -1.6715 H 1 noname 0.1296 34 H10 -2.0696 -0.3361 -0.7864 H 1 noname 0.0445 35 H11 -3.3906 -0.3091 0.3975 H 1 noname 0.0445 36 H12 -3.6837 -2.0651 -1.3714 H 1 noname 0.0443 37 H13 -5.0177 -0.9071 -1.2544 H 1 noname 0.0443 38 H14 -4.7218 -1.2210 -4.8205 H 1 noname 0.0394 39 H15 -4.6148 -2.5491 -3.6434 H 1 noname 0.0394 40 H16 -5.8169 -1.2560 -3.4294 H 1 noname 0.0394 41 H17 -2.4168 -0.7860 -4.5424 H 1 noname 0.0394 42 H18 -1.7538 -0.3230 -2.9723 H 1 noname 0.0394 43 H19 -2.2027 -2.0160 -3.2783 H 1 noname 0.0394 @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 32 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 33 1 32 20 21 1 33 20 34 1 34 20 35 1 35 21 22 1 36 21 36 1 37 21 37 1 38 22 23 1 39 22 24 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1