@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3709 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9785 9.7260 3.4725 Br 1 noname -0.0507 2 C1 -1.5736 8.0621 4.0595 C.2 1 noname -0.0249 3 C2 -2.0456 7.1132 3.1326 C.2 1 noname -0.0323 4 C3 -1.5496 7.7471 5.4305 C.2 1 noname -0.0570 5 C4 -2.5096 5.8532 3.5696 C.2 1 noname -0.0232 6 C5 -1.9917 6.4882 5.8695 C.2 1 noname -0.0547 7 N1 -2.9567 4.8903 2.7217 N.3 1 noname 0.0078 8 C6 -2.4647 5.5453 4.9426 C.2 1 noname -0.0552 9 C7 -3.7947 5.0624 1.6618 C.2 1 noname 0.0600 10 N2 -4.2777 6.2944 1.3518 N.2 1 noname -0.2180 11 C8 -4.1908 3.9565 0.8778 C.2 1 noname 0.0188 12 C9 -5.1148 6.5154 0.3129 C.2 1 noname 0.0598 13 C10 -5.0658 4.2165 -0.2030 C.2 1 noname 0.0111 14 C11 -3.7648 2.6336 1.1209 C.2 1 noname 0.0003 15 N3 -5.4998 5.4735 -0.4559 N.2 1 noname -0.2369 16 C12 -5.4818 3.1486 -1.0099 C.2 1 noname 0.0393 17 C13 -4.2148 1.5816 0.2929 C.2 1 noname 0.0359 18 N4 -5.0489 1.8947 -0.7339 N.2 1 noname -0.2494 19 N5 -3.8489 0.2707 0.4810 N.3 1 noname -0.0994 20 C14 -4.3660 -0.7541 -0.3788 C.3 1 noname 0.0170 21 C15 -2.9520 -0.1121 1.5290 C.3 1 noname -0.0070 22 C16 -5.8409 -1.0541 -0.0528 C.3 1 noname 0.0108 23 N6 -6.3410 -2.2330 -0.7917 N.3 1 noname -0.3080 24 C17 -7.6640 -2.6149 -0.2617 C.3 1 noname -0.0136 25 C18 -6.4660 -1.9480 -2.2346 C.3 1 noname -0.0136 26 H1 -2.0506 7.3362 2.1356 H 1 noname 0.0651 27 H2 -1.2097 8.4252 6.1135 H 1 noname 0.0634 28 H3 -1.9697 6.2573 6.8636 H 1 noname 0.0623 29 H4 -2.6858 3.9824 2.9227 H 1 noname 0.1357 30 H5 -2.7827 4.6324 5.2717 H 1 noname 0.0639 31 H6 -5.4528 7.4575 0.1130 H 1 noname 0.1062 32 H7 -3.1359 2.4346 1.8979 H 1 noname 0.0664 33 H8 -6.1098 3.3096 -1.7988 H 1 noname 0.0863 34 H9 -4.2660 -0.4461 -1.4198 H 1 noname 0.0448 35 H10 -3.8020 -1.6790 -0.2538 H 1 noname 0.0448 36 H11 -2.7890 -1.1901 1.5401 H 1 noname 0.0398 37 H12 -1.9871 0.3778 1.3891 H 1 noname 0.0398 38 H13 -3.3670 0.1758 2.4960 H 1 noname 0.0398 39 H14 -5.9080 -1.2530 1.0181 H 1 noname 0.0443 40 H15 -6.4590 -0.1851 -0.2817 H 1 noname 0.0443 41 H16 -8.0310 -3.4979 -0.7866 H 1 noname 0.0394 42 H17 -7.5811 -2.8529 0.7992 H 1 noname 0.0394 43 H18 -8.3770 -1.7999 -0.3916 H 1 noname 0.0394 44 H19 -6.9071 -2.8059 -2.7436 H 1 noname 0.0394 45 H20 -7.0980 -1.0730 -2.3986 H 1 noname 0.0394 46 H21 -5.4821 -1.7649 -2.6666 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 19 1 29 17 18 2 30 19 20 1 31 19 21 1 32 20 22 1 33 20 34 1 34 20 35 1 35 21 36 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