@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3656 49 51 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0000 9.3162 5.9053 Br 1 noname -0.0507 2 C1 0.8849 8.1482 4.7553 C.2 1 noname -0.0249 3 C2 0.1609 7.1692 4.0484 C.2 1 noname -0.0323 4 C3 2.2789 8.2382 4.5924 C.2 1 noname -0.0569 5 C4 0.8218 6.2853 3.1684 C.2 1 noname -0.0232 6 C5 2.9458 7.3513 3.7314 C.2 1 noname -0.0547 7 N1 0.1788 5.3063 2.4814 N.3 1 noname 0.0083 8 C6 2.2198 6.3763 3.0274 C.2 1 noname -0.0551 9 C7 -0.9962 5.4253 1.8015 C.2 1 noname 0.0584 10 N2 -1.6542 6.6124 1.7446 N.2 1 noname -0.2177 11 C8 -1.5432 4.3134 1.1275 C.2 1 noname 0.0037 12 C9 -2.8182 6.7735 1.0736 C.2 1 noname 0.0594 13 C10 -2.7602 4.5034 0.4306 C.2 1 noname 0.0254 14 C11 -0.9582 3.0324 1.1036 C.2 1 noname 0.0261 15 N3 -3.3583 5.7175 0.4257 N.2 1 noname -0.2357 16 C12 -3.3593 3.4374 -0.2603 C.2 1 noname 0.0102 17 N4 -1.5643 2.0275 0.4246 N.2 1 noname -0.2559 18 C13 -2.7313 2.1825 -0.2512 C.2 1 noname 0.0391 19 N5 -3.2953 1.1525 -0.9152 N.3 1 noname -0.1070 20 C14 -2.7204 -0.1443 -0.9552 C.3 1 noname 0.0014 21 C15 -3.6084 -1.0683 -1.7981 C.3 1 noname -0.0390 22 C16 -3.0204 -2.4872 -1.8421 C.3 1 noname -0.0392 23 C17 -3.8855 -3.4222 -2.7050 C.3 1 noname -0.0023 24 N6 -5.3025 -3.4402 -2.2820 N.3 1 noname -0.3093 25 C18 -5.4605 -4.0572 -0.9509 C.3 1 noname -0.0136 26 C19 -6.1006 -4.1941 -3.2649 C.3 1 noname -0.0136 27 H1 -0.8491 7.0933 4.1754 H 1 noname 0.0651 28 H2 2.8168 8.9443 5.0994 H 1 noname 0.0634 29 H3 3.9578 7.4143 3.6185 H 1 noname 0.0623 30 H4 0.6258 4.4473 2.4355 H 1 noname 0.1357 31 H5 2.7137 5.7343 2.4055 H 1 noname 0.0639 32 H6 -3.2823 7.6815 1.0566 H 1 noname 0.1062 33 H7 -0.0823 2.8455 1.5916 H 1 noname 0.0848 34 H8 -4.2373 3.5755 -0.7632 H 1 noname 0.0679 35 H9 -4.1294 1.3046 -1.3861 H 1 noname 0.1296 36 H10 -1.7254 -0.0943 -1.4021 H 1 noname 0.0432 37 H11 -2.6424 -0.5443 0.0578 H 1 noname 0.0432 38 H12 -4.6064 -1.1042 -1.3581 H 1 noname 0.0280 39 H13 -3.6784 -0.6772 -2.8141 H 1 noname 0.0280 40 H14 -2.0185 -2.4452 -2.2710 H 1 noname 0.0280 41 H15 -2.9455 -2.8832 -0.8290 H 1 noname 0.0280 42 H16 -3.8265 -3.0692 -3.7359 H 1 noname 0.0430 43 H17 -3.4695 -4.4302 -2.6620 H 1 noname 0.0430 44 H18 -6.5196 -4.1241 -0.6989 H 1 noname 0.0394 45 H19 -5.0276 -5.0581 -0.9389 H 1 noname 0.0394 46 H20 -4.9706 -3.4441 -0.1949 H 1 noname 0.0394 47 H21 -7.1506 -4.1891 -2.9699 H 1 noname 0.0394 48 H22 -6.0146 -3.7261 -4.2469 H 1 noname 0.0394 49 H23 -5.7516 -5.2261 -3.3289 H 1 noname 0.0394 @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 1 19 11 14 2 20 12 15 2 21 12 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 35 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 1 36 21 38 1 37 21 39 1 38 22 23 1 39 22 40 1 40 22 41 1 41 23 24 1 42 23 42 1 43 23 43 1 44 24 25 1 45 24 26 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1