@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443293 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 2.9458 -11.2965 3.3795 Br 1 noname -0.0508 2 C1 4.3777 -12.4794 3.2646 C.2 1 noname -0.0127 3 C2 5.3586 -12.3093 2.2696 C.2 1 noname -0.0266 4 C3 4.4846 -13.5503 4.1726 C.2 1 noname -0.0266 5 C4 6.4395 -13.2032 2.1837 C.2 1 noname -0.0246 6 C5 5.5655 -14.4433 4.0866 C.2 1 noname -0.0246 7 C6 6.5494 -14.2742 3.0927 C.2 1 noname -0.0272 8 C7 7.6133 -15.1521 3.0137 C.2 1 noname 0.0262 9 N1 7.4853 -16.3490 2.5688 N.2 1 noname -0.2611 10 C8 8.9342 -14.7221 3.4267 C.3 1 noname 0.0637 11 N2 6.4123 -16.8850 2.1588 N.3 1 noname 0.0623 12 N3 8.9632 -14.2401 4.7767 N.3 1 noname 0.0413 13 C9 6.3653 -18.1549 1.6899 C.2 1 noname 0.0467 14 C10 8.8232 -14.9630 5.9087 C.2 1 noname 0.0179 15 C11 9.1392 -12.9531 5.1448 C.2 1 noname -0.0002 16 O1 7.4242 -18.8258 1.6559 O.2 1 noname -0.2851 17 C12 5.1483 -18.7238 1.2359 C.2 1 noname -0.0444 18 N4 8.6501 -16.3019 6.0458 N.2 1 noname -0.0046 19 C13 8.9022 -14.0610 6.9637 C.2 1 noname 0.0883 20 N5 9.0991 -12.8300 6.4798 N.2 1 noname -0.2253 21 C14 9.3401 -11.8191 4.2409 C.3 1 noname 0.0463 22 C15 5.1143 -20.0488 0.7430 C.2 1 noname -0.0164 23 C16 3.9383 -17.9908 1.2590 C.2 1 noname -0.0164 24 O2 8.5261 -16.8039 7.1308 O.2 1 noname -0.1363 25 O3 8.6311 -17.0329 5.0958 O.3 1 noname -0.1363 26 C17 3.9143 -20.6217 0.2861 C.2 1 noname -0.0544 27 C18 2.7373 -18.5607 0.8030 C.2 1 noname -0.0544 28 C19 2.7233 -19.8787 0.3151 C.2 1 noname -0.0153 29 N6 1.5773 -20.4236 -0.1227 N.3 1 noname -0.1525 30 H1 5.2926 -11.5363 1.6047 H 1 noname 0.0634 31 H2 3.7796 -13.6863 4.8996 H 1 noname 0.0634 32 H3 7.1454 -13.0692 1.4577 H 1 noname 0.0629 33 H4 5.6345 -15.2162 4.7507 H 1 noname 0.0629 34 H5 9.2602 -13.9410 2.7368 H 1 noname 0.0541 35 H6 9.6442 -15.5460 3.3318 H 1 noname 0.0541 36 H7 5.5943 -16.3659 2.1809 H 1 noname 0.1594 37 H8 8.8311 -14.2999 7.9527 H 1 noname 0.0879 38 H9 9.4521 -10.9010 4.8189 H 1 noname 0.0309 39 H10 10.2390 -11.9810 3.6469 H 1 noname 0.0309 40 H11 8.4791 -11.7210 3.5799 H 1 noname 0.0309 41 H12 5.9682 -20.6087 0.7111 H 1 noname 0.0631 42 H13 3.9172 -17.0318 1.6080 H 1 noname 0.0631 43 H14 3.9142 -21.5796 -0.0668 H 1 noname 0.0639 44 H15 1.8763 -18.0137 0.8271 H 1 noname 0.0639 45 H16 1.5692 -21.3336 -0.4586 H 1 noname 0.1242 46 H17 0.7552 -19.9086 -0.1037 H 1 noname 0.1242 @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 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1