@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3661 54 57 1 SMALL USER_CHARGES @ATOM 1 Br1 3.2334 9.5412 2.4244 Br 1 noname -0.0507 2 C1 2.2544 8.2222 3.3015 C.2 1 noname -0.0249 3 C2 1.5373 7.2642 2.5605 C.2 1 noname -0.0323 4 C3 2.2323 8.1752 4.7075 C.2 1 noname -0.0569 5 C4 0.7853 6.2652 3.2166 C.2 1 noname -0.0232 6 C5 1.5013 7.1742 5.3676 C.2 1 noname -0.0547 7 N1 0.0992 5.2992 2.5516 N.3 1 noname 0.0083 8 C6 0.7852 6.2212 4.6237 C.2 1 noname -0.0551 9 C7 -0.6957 5.4693 1.4587 C.2 1 noname 0.0584 10 N2 -0.8958 6.7023 0.9227 N.2 1 noname -0.2177 11 C8 -1.3398 4.3613 0.8697 C.2 1 noname 0.0037 12 C9 -1.6829 6.9123 -0.1582 C.2 1 noname 0.0594 13 C10 -2.1578 4.6013 -0.2612 C.2 1 noname 0.0254 14 C11 -1.2188 3.0353 1.3297 C.2 1 noname 0.0261 15 N3 -2.3039 5.8604 -0.7382 N.2 1 noname -0.2357 16 C12 -2.8218 3.5413 -0.8981 C.2 1 noname 0.0102 17 N4 -1.8749 2.0374 0.6898 N.2 1 noname -0.2559 18 C13 -2.6639 2.2394 -0.3971 C.2 1 noname 0.0391 19 N5 -3.2909 1.2114 -1.0031 N.3 1 noname -0.1070 20 C14 -3.1800 -0.1295 -0.5530 C.3 1 noname 0.0014 21 C15 -3.9891 -1.0474 -1.4800 C.3 1 noname -0.0390 22 C16 -3.8941 -2.5074 -1.0109 C.3 1 noname -0.0392 23 C17 -4.6752 -3.4254 -1.9659 C.3 1 noname -0.0016 24 N6 -4.7842 -4.8024 -1.4378 N.3 1 noname -0.2987 25 C18 -5.7523 -5.5603 -2.2578 C.3 1 noname 0.0219 26 C19 -3.4762 -5.4933 -1.4578 C.3 1 noname 0.0219 27 C20 -5.9003 -6.9893 -1.7158 C.3 1 noname 0.0595 28 C21 -3.6273 -6.9263 -0.9257 C.3 1 noname 0.0595 29 O1 -4.6204 -7.6152 -1.6817 O.3 1 noname -0.3786 30 H1 1.5633 7.2872 1.5396 H 1 noname 0.0651 31 H2 2.7483 8.8642 5.2586 H 1 noname 0.0634 32 H3 1.4902 7.1383 6.3866 H 1 noname 0.0623 33 H4 0.1512 4.4042 2.9196 H 1 noname 0.1357 34 H5 0.2592 5.4952 5.1127 H 1 noname 0.0639 35 H6 -1.8059 7.8534 -0.5311 H 1 noname 0.1062 36 H7 -0.6408 2.8123 2.1408 H 1 noname 0.0848 37 H8 -3.4109 3.7154 -1.7131 H 1 noname 0.0679 38 H9 -3.8400 1.3964 -1.7810 H 1 noname 0.1296 39 H10 -3.5671 -0.2104 0.4639 H 1 noname 0.0432 40 H11 -2.1330 -0.4384 -0.5670 H 1 noname 0.0432 41 H12 -5.0341 -0.7344 -1.4739 H 1 noname 0.0280 42 H13 -3.5961 -0.9694 -2.4950 H 1 noname 0.0280 43 H14 -2.8451 -2.8034 -0.9899 H 1 noname 0.0280 44 H15 -4.3132 -2.5924 -0.0079 H 1 noname 0.0280 45 H16 -5.6782 -3.0114 -2.0799 H 1 noname 0.0430 46 H17 -4.1882 -3.4323 -2.9429 H 1 noname 0.0430 47 H18 -6.7273 -5.0733 -2.2227 H 1 noname 0.0454 48 H19 -5.4133 -5.6063 -3.2938 H 1 noname 0.0454 49 H20 -3.0853 -5.5293 -2.4758 H 1 noname 0.0454 50 H21 -2.7642 -4.9693 -0.8208 H 1 noname 0.0454 51 H22 -6.3204 -6.9572 -0.7097 H 1 noname 0.0579 52 H23 -6.5644 -7.5602 -2.3647 H 1 noname 0.0579 53 H24 -3.9233 -6.8952 0.1242 H 1 noname 0.0579 54 H25 -2.6763 -7.4502 -1.0137 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 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 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 38 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 1 36 21 41 1 37 21 42 1 38 22 23 1 39 22 43 1 40 22 44 1 41 23 24 1 42 23 45 1 43 23 46 1 44 24 25 1 45 24 26 1 46 25 27 1 47 25 47 1 48 25 48 1 49 26 28 1 50 26 49 1 51 26 50 1 52 27 29 1 53 27 51 1 54 27 52 1 55 28 29 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1