@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3655 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 2.4065 9.9188 2.9418 Br 1 noname -0.0507 2 C1 1.7294 8.3678 3.7159 C.2 1 noname -0.0249 3 C2 1.0953 7.3969 2.9169 C.2 1 noname -0.0323 4 C3 1.8513 8.1589 5.1019 C.2 1 noname -0.0569 5 C4 0.5682 6.2219 3.4979 C.2 1 noname -0.0232 6 C5 1.3453 6.9849 5.6840 C.2 1 noname -0.0547 7 N1 -0.0287 5.2409 2.7729 N.3 1 noname 0.0083 8 C6 0.7112 6.0199 4.8840 C.2 1 noname -0.0551 9 C7 -0.9528 5.4050 1.7850 C.2 1 noname 0.0584 10 N2 -1.3849 6.6430 1.4290 N.2 1 noname -0.2177 11 C8 -1.4908 4.2820 1.1230 C.2 1 noname 0.0037 12 C9 -2.3070 6.8461 0.4600 C.2 1 noname 0.0594 13 C10 -2.4559 4.5161 0.1140 C.2 1 noname 0.0254 14 C11 -1.1309 2.9490 1.4000 C.2 1 noname 0.0261 15 N3 -2.8320 5.7811 -0.1858 N.2 1 noname -0.2357 16 C12 -3.0330 3.4411 -0.5829 C.2 1 noname 0.0102 17 N4 -1.7090 1.9371 0.7060 N.2 1 noname -0.2559 18 C13 -2.6370 2.1331 -0.2649 C.2 1 noname 0.0391 19 N5 -3.1851 1.0911 -0.9248 N.3 1 noname -0.1070 20 C14 -2.8281 -0.2567 -0.6618 C.3 1 noname 0.0026 21 C15 -3.6382 -1.2037 -1.5608 C.3 1 noname -0.0274 22 C16 -5.1383 -1.1437 -1.2237 C.3 1 noname -0.0012 23 N6 -5.9024 -2.1736 -1.9587 N.3 1 noname -0.3092 24 C17 -5.9964 -1.8486 -3.3957 C.3 1 noname -0.0136 25 C18 -7.2615 -2.2736 -1.3976 C.3 1 noname -0.0136 26 H1 1.0183 7.5389 1.9089 H 1 noname 0.0651 27 H2 2.3113 8.8540 5.6930 H 1 noname 0.0634 28 H3 1.4382 6.8330 6.6891 H 1 noname 0.0623 29 H4 0.1932 4.3300 3.0180 H 1 noname 0.1357 30 H5 0.3481 5.1689 5.3161 H 1 noname 0.0639 31 H6 -2.6030 7.7932 0.2201 H 1 noname 0.1062 32 H7 -0.4399 2.7301 2.1181 H 1 noname 0.0848 33 H8 -3.7290 3.6111 -1.3099 H 1 noname 0.0679 34 H9 -3.8481 1.2712 -1.6078 H 1 noname 0.1296 35 H10 -1.7661 -0.3997 -0.8677 H 1 noname 0.0433 36 H11 -3.0232 -0.4987 0.3842 H 1 noname 0.0433 37 H12 -3.4762 -0.9267 -2.6027 H 1 noname 0.0293 38 H13 -3.2832 -2.2237 -1.4067 H 1 noname 0.0293 39 H14 -5.2453 -1.3196 -0.1516 H 1 noname 0.0430 40 H15 -5.5273 -0.1496 -1.4526 H 1 noname 0.0430 41 H16 -6.6115 -2.5945 -3.9016 H 1 noname 0.0394 42 H17 -6.4445 -0.8635 -3.5356 H 1 noname 0.0394 43 H18 -5.0064 -1.8606 -3.8496 H 1 noname 0.0394 44 H19 -7.8255 -3.0416 -1.9276 H 1 noname 0.0394 45 H20 -7.2055 -2.5516 -0.3435 H 1 noname 0.0394 46 H21 -7.7835 -1.3185 -1.4875 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 34 1 32 20 21 1 33 20 35 1 34 20 36 1 35 21 22 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 39 1 40 22 40 1 41 23 24 1 42 23 25 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1