@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3753 32 35 1 SMALL USER_CHARGES @ATOM 1 Br1 1.7600 0.7037 -6.4345 Br 1 noname -0.0507 2 C1 1.2959 0.0247 -4.7644 C.2 1 noname -0.0249 3 C2 0.7529 0.8748 -3.7814 C.2 1 noname -0.0323 4 C3 1.4829 -1.3401 -4.4794 C.2 1 noname -0.0569 5 C4 0.4029 0.3749 -2.5124 C.2 1 noname -0.0232 6 C5 1.1238 -1.8511 -3.2203 C.2 1 noname -0.0547 7 N1 -0.1401 1.2469 -1.6233 N.3 1 noname 0.0079 8 C6 0.5808 -1.0000 -2.2443 C.2 1 noname -0.0551 9 C7 0.0928 1.3010 -0.2863 C.2 1 noname 0.0482 10 N2 0.9427 0.4450 0.3467 N.2 1 noname -0.2567 11 C8 -0.5362 2.2770 0.5057 C.2 1 noname -0.0181 12 C9 1.1937 0.4951 1.6817 C.2 1 noname 0.0529 13 C10 -0.2642 2.3121 1.8728 C.2 1 noname 0.0935 14 C11 -1.4372 3.3081 0.2538 C.2 1 noname -0.0203 15 N3 0.5856 1.4341 2.4498 N.2 1 noname -0.2466 16 N4 -0.9593 3.3111 2.4418 N.3 1 noname -0.0024 17 C12 -1.6733 3.9271 1.4848 C.2 1 noname -0.0811 18 C13 -2.0683 3.7621 -0.9171 C.2 1 noname -0.0343 19 C14 -2.5453 5.0222 1.5899 C.2 1 noname -0.0436 20 C15 -2.9463 4.8612 -0.8220 C.2 1 noname -0.0531 21 C16 -3.1824 5.4872 0.4219 C.2 1 noname -0.0510 22 H1 0.6118 1.8658 -3.9854 H 1 noname 0.0651 23 H2 1.8748 -1.9681 -5.1824 H 1 noname 0.0634 24 H3 1.2538 -2.8420 -3.0173 H 1 noname 0.0623 25 H4 -0.7162 1.9310 -1.9922 H 1 noname 0.1357 26 H5 0.3098 -1.3869 -1.3403 H 1 noname 0.0639 27 H6 1.8387 -0.1718 2.1058 H 1 noname 0.1062 28 H7 -0.9444 3.5472 3.3819 H 1 noname 0.1543 29 H8 -1.9034 3.3142 -1.8180 H 1 noname 0.0629 30 H9 -2.7144 5.4722 2.4899 H 1 noname 0.0642 31 H10 -3.4154 5.2082 -1.6590 H 1 noname 0.0622 32 H11 -3.8204 6.2823 0.4750 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 27 1 22 13 16 1 23 13 15 1 24 14 17 2 25 14 18 1 26 16 17 1 27 16 28 1 28 17 19 1 29 18 20 2 30 18 29 1 31 19 21 2 32 19 30 1 33 20 21 1 34 20 31 1 35 21 32 1 @SUBSTRUCTURE 1 noname 1