@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443299 44 46 1 SMALL USER_CHARGES @ATOM 1 Br1 0.6933 4.9472 4.1649 Br 1 noname -0.0508 2 C1 2.1893 3.8571 3.9619 C.2 1 noname -0.0127 3 C2 2.7363 3.1951 5.0770 C.2 1 noname -0.0266 4 C3 2.7773 3.6922 2.6939 C.2 1 noname -0.0266 5 C4 3.8654 2.3711 4.9241 C.2 1 noname -0.0246 6 C5 3.9054 2.8692 2.5419 C.2 1 noname -0.0246 7 C6 4.4574 2.2062 3.6560 C.2 1 noname -0.0272 8 C7 5.5694 1.4001 3.5031 C.2 1 noname 0.0262 9 N1 5.5043 0.2371 2.9611 N.2 1 noname -0.2611 10 C8 6.8594 1.8552 3.9792 C.3 1 noname 0.0637 11 N2 4.4602 -0.3148 2.5011 N.3 1 noname 0.0627 12 N3 7.2404 3.1223 3.4262 N.3 1 noname 0.0413 13 C9 4.4722 -1.5478 1.9411 C.2 1 noname 0.0531 14 C10 7.5964 3.3874 2.1512 C.2 1 noname 0.0179 15 C11 7.3064 4.2855 4.1093 C.2 1 noname -0.0002 16 O1 5.5532 -2.1798 1.8842 O.2 1 noname -0.2845 17 C12 3.2830 -2.1248 1.4341 C.2 1 noname -0.0100 18 N4 7.7034 2.5314 1.1041 N.2 1 noname -0.0046 19 C13 7.8594 4.7515 2.0912 C.2 1 noname 0.0883 20 N5 7.6804 5.2906 3.3023 N.2 1 noname -0.2253 21 C14 7.0093 4.4685 5.5314 C.3 1 noname 0.0463 22 C15 2.1189 -1.3467 1.2302 C.2 1 noname -0.0146 23 C16 3.2310 -3.5018 1.1142 C.2 1 noname -0.0146 24 O2 8.0243 2.9214 0.0131 O.2 1 noname -0.1363 25 O3 7.4963 1.3574 1.2302 O.3 1 noname -0.1363 26 C17 0.9418 -1.9277 0.7262 C.2 1 noname -0.0455 27 C18 2.0549 -4.0839 0.6102 C.2 1 noname -0.0455 28 C19 0.9087 -3.2967 0.4172 C.2 1 noname -0.0413 29 H1 2.3192 3.3062 6.0031 H 1 noname 0.0634 30 H2 2.3903 4.1683 1.8769 H 1 noname 0.0634 31 H3 4.2543 1.8951 5.7392 H 1 noname 0.0629 32 H4 4.3253 2.7562 1.6179 H 1 noname 0.0629 33 H5 7.6294 1.1202 3.7372 H 1 noname 0.0541 34 H6 6.8074 1.9163 5.0683 H 1 noname 0.0541 35 H7 3.6191 0.1632 2.5532 H 1 noname 0.1594 36 H8 8.1524 5.2617 1.2572 H 1 noname 0.0879 37 H9 7.1443 5.5157 5.8055 H 1 noname 0.0309 38 H10 5.9782 4.1775 5.7295 H 1 noname 0.0309 39 H11 7.6834 3.8525 6.1265 H 1 noname 0.0309 40 H12 2.1169 -0.3485 1.4432 H 1 noname 0.0630 41 H13 4.0540 -4.0929 1.2492 H 1 noname 0.0630 42 H14 0.1097 -1.3536 0.5853 H 1 noname 0.0622 43 H15 2.0338 -5.0789 0.3862 H 1 noname 0.0622 44 H16 0.0546 -3.7177 0.0522 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 31 1 10 6 7 1 11 6 32 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 33 1 18 10 34 1 19 11 13 1 20 11 35 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 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 26 1 39 22 40 1 40 23 27 2 41 23 41 1 42 26 28 2 43 26 42 1 44 27 28 1 45 27 43 1 46 28 44 1 @SUBSTRUCTURE 1 noname 1