@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3545 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 4.5132 5.6659 4.0701 Br 1 noname -0.0507 2 C1 3.8442 5.2740 2.3782 C.2 1 noname -0.0249 3 C2 2.6192 4.5931 2.2423 C.2 1 noname -0.0325 4 C3 4.5610 5.6580 1.2283 C.2 1 noname -0.0571 5 C4 2.1141 4.2911 0.9634 C.2 1 noname -0.0232 6 C5 4.0550 5.3640 -0.0484 C.2 1 noname -0.0547 7 N1 0.9331 3.6453 0.8414 N.3 1 noname 0.0025 8 C6 2.8330 4.6832 -0.1824 C.2 1 noname -0.0553 9 C7 0.8081 2.2963 0.7335 C.2 1 noname 0.0192 10 N2 1.9110 1.5025 0.7345 N.2 1 noname -0.2593 11 C8 -0.4668 1.6984 0.6255 C.2 1 noname -0.0298 12 C9 1.8390 0.1556 0.6335 C.2 1 noname 0.0229 13 C10 -0.5148 0.2915 0.5206 C.2 1 noname 0.0272 14 C11 -1.6748 2.4194 0.6175 C.2 1 noname -0.0141 15 N3 0.6280 -0.4342 0.5276 N.2 1 noname -0.2690 16 C12 -1.7519 -0.3623 0.4106 C.2 1 noname -0.0018 17 C13 -2.9137 1.7575 0.5086 C.2 1 noname -0.0159 18 C14 -2.9858 0.3367 0.3997 C.2 1 noname -0.0008 19 N4 -3.9807 2.5775 0.5176 N.3 1 noname -0.1494 20 N5 -4.1708 -0.3892 0.2857 N.3 1 noname -0.1308 21 C15 -4.1619 -1.8231 0.1778 C.3 1 noname -0.0087 22 C16 -5.4638 0.2257 0.2678 C.3 1 noname -0.0087 23 H1 2.0932 4.3111 3.0703 H 1 noname 0.0651 24 H2 5.4510 6.1520 1.3134 H 1 noname 0.0634 25 H3 4.5749 5.6451 -0.8803 H 1 noname 0.0623 26 H4 0.1262 4.1813 0.8425 H 1 noname 0.1357 27 H5 2.4700 4.4702 -1.1123 H 1 noname 0.0639 28 H6 2.6899 -0.4072 0.6376 H 1 noname 0.1062 29 H7 -1.6578 3.4374 0.6936 H 1 noname 0.0648 30 H8 -1.7369 -1.3792 0.3377 H 1 noname 0.0662 31 H9 -4.8767 2.2276 0.4517 H 1 noname 0.1243 32 H10 -3.8518 3.5355 0.5947 H 1 noname 0.1243 33 H11 -5.1669 -2.2390 0.0938 H 1 noname 0.0398 34 H12 -3.6040 -2.1240 -0.7100 H 1 noname 0.0398 35 H13 -3.6970 -2.2580 1.0638 H 1 noname 0.0398 36 H14 -6.2668 -0.5061 0.1708 H 1 noname 0.0398 37 H15 -5.6279 0.7688 1.1988 H 1 noname 0.0398 38 H16 -5.5379 0.9047 -0.5830 H 1 noname 0.0398 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 25 1 12 7 9 1 13 7 26 1 14 8 27 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 28 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 29 1 26 16 18 1 27 16 30 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 31 1 32 19 32 1 33 20 21 1 34 20 22 1 35 21 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @SUBSTRUCTURE 1 noname 1