@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443297 44 46 1 SMALL USER_CHARGES @ATOM 1 Br1 21.4504 3.6695 4.1944 Br 1 noname -0.0508 2 C1 22.9404 2.5835 3.9345 C.2 1 noname -0.0127 3 C2 23.5193 1.9046 5.0235 C.2 1 noname -0.0266 4 C3 23.4923 2.4376 2.6475 C.2 1 noname -0.0266 5 C4 24.6433 1.0856 4.8266 C.2 1 noname -0.0246 6 C5 24.6163 1.6176 2.4516 C.2 1 noname -0.0246 7 C6 25.1992 0.9396 3.5406 C.2 1 noname -0.0272 8 C7 26.3092 0.1407 3.3466 C.2 1 noname 0.0262 9 N1 26.2311 -1.0272 2.8177 N.2 1 noname -0.2611 10 C8 27.6151 0.6097 3.7627 C.3 1 noname 0.0637 11 N2 25.1741 -1.5921 2.4048 N.3 1 noname 0.0627 12 N3 27.9671 1.8658 3.1667 N.3 1 noname 0.0413 13 C9 25.1770 -2.8301 1.8568 C.2 1 noname 0.0532 14 C10 28.2760 2.1018 1.8737 C.2 1 noname 0.0179 15 C11 28.0450 3.0458 3.8187 C.2 1 noname -0.0002 16 O1 26.2610 -3.4540 1.7669 O.2 1 noname -0.2845 17 C12 23.9770 -3.4230 1.3949 C.2 1 noname -0.0067 18 N4 28.3530 1.2219 0.8448 N.2 1 noname -0.0046 19 C13 28.5270 3.4659 1.7728 C.2 1 noname 0.0883 20 N5 28.3840 4.0329 2.9758 N.2 1 noname -0.2253 21 C14 27.7900 3.2619 5.2448 C.3 1 noname 0.0463 22 C15 23.9249 -4.8050 1.1009 C.2 1 noname -0.0036 23 C16 22.8019 -2.6570 1.2129 C.2 1 noname -0.0036 24 O2 28.6320 1.5879 -0.2660 O.2 1 noname -0.1363 25 O3 28.1580 0.0509 1.0049 O.3 1 noname -0.1363 26 C17 22.7389 -5.4039 0.6430 C.2 1 noname -0.0121 27 C18 21.6139 -3.2520 0.7550 C.2 1 noname -0.0121 28 C19 21.5788 -4.6289 0.4691 C.2 1 noname 0.0058 29 Cl1 20.1507 -5.3469 -0.0838 Cl 1 noname -0.0803 30 H1 23.1283 2.0026 5.9615 H 1 noname 0.0634 31 H2 23.0823 2.9246 1.8486 H 1 noname 0.0634 32 H3 25.0562 0.5986 5.6236 H 1 noname 0.0629 33 H4 25.0103 1.5186 1.5146 H 1 noname 0.0629 34 H5 28.3791 -0.1271 3.5067 H 1 noname 0.0541 35 H6 27.6061 0.6938 4.8507 H 1 noname 0.0541 36 H7 24.3310 -1.1201 2.4828 H 1 noname 0.1594 37 H8 28.7880 3.9579 0.9178 H 1 noname 0.0879 38 H9 27.9239 4.3159 5.4889 H 1 noname 0.0309 39 H10 26.7689 2.9669 5.4829 H 1 noname 0.0309 40 H11 28.4879 2.6679 5.8349 H 1 noname 0.0309 41 H12 24.7549 -5.3879 1.2210 H 1 noname 0.0631 42 H13 22.8009 -1.6550 1.4080 H 1 noname 0.0631 43 H14 22.7298 -6.4039 0.4380 H 1 noname 0.0638 44 H15 20.7798 -2.6759 0.6320 H 1 noname 0.0638 @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 2 9 5 32 1 10 6 7 1 11 6 33 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 34 1 18 10 35 1 19 11 13 1 20 11 36 1 21 12 14 1 22 12 15 1 23 13 16 2 24 13 17 1 25 14 18 1 26 14 19 2 27 15 20 2 28 15 21 1 29 17 22 2 30 17 23 1 31 18 24 2 32 18 25 1 33 19 20 1 34 19 37 1 35 21 38 1 36 21 39 1 37 21 40 1 38 22 26 1 39 22 41 1 40 23 27 2 41 23 42 1 42 26 28 2 43 26 43 1 44 27 28 1 45 27 44 1 46 28 29 1 @SUBSTRUCTURE 1 noname 1