@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3625 42 45 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1367 8.9568 1.5922 Br 1 noname -0.0507 2 C1 5.1327 7.4107 0.5532 C.2 1 noname -0.0249 3 C2 4.0145 6.5558 0.5632 C.2 1 noname -0.0324 4 C3 6.2467 7.0948 -0.2467 C.2 1 noname -0.0570 5 C4 4.0045 5.3797 -0.2117 C.2 1 noname -0.0232 6 C5 6.2386 5.9317 -1.0337 C.2 1 noname -0.0547 7 N1 2.8844 4.6107 -0.1837 N.3 1 noname 0.0063 8 C6 5.1205 5.0818 -1.0227 C.2 1 noname -0.0552 9 C7 2.8303 3.2517 -0.1066 C.2 1 noname 0.0490 10 N2 3.9683 2.5147 -0.0276 N.2 1 noname -0.2291 11 C8 1.5832 2.5887 -0.0966 C.2 1 noname -0.0013 12 C9 3.9663 1.1656 0.0544 C.2 1 noname 0.0528 13 C10 1.6061 1.1656 -0.0135 C.2 1 noname 0.0567 14 C11 0.3410 3.2668 -0.1675 C.2 1 noname 0.0101 15 N3 2.7862 0.5067 0.0594 N.2 1 noname -0.2392 16 C12 0.4070 0.4237 -0.0045 C.2 1 noname 0.0178 17 C13 -0.8350 2.5018 -0.1565 C.2 1 noname 0.0076 18 C14 -0.8131 1.1167 -0.0804 C.2 1 noname -0.0321 19 C15 -2.1721 2.8528 -0.2115 C.2 1 noname 0.0282 20 N4 -2.0922 0.6938 -0.0924 N.3 1 noname -0.0050 21 N5 -2.8932 1.7168 -0.1694 N.2 1 noname -0.2895 22 C16 -2.5553 -0.6502 -0.0343 C.3 1 noname -0.0093 23 C17 -3.4064 -0.8871 1.2237 C.3 1 noname 0.0948 24 O1 -3.8844 -2.2252 1.2078 O.3 1 noname -0.3889 25 C18 -2.5884 -0.6661 2.5048 C.3 1 noname 0.0708 26 O2 -3.3905 -0.9600 3.6419 O.3 1 noname -0.3935 27 H1 3.2014 6.7838 1.1393 H 1 noname 0.0651 28 H2 7.0637 7.7068 -0.2637 H 1 noname 0.0634 29 H3 7.0436 5.7068 -1.6187 H 1 noname 0.0623 30 H4 2.0383 5.0838 -0.1776 H 1 noname 0.1357 31 H5 5.1204 4.2478 -1.6097 H 1 noname 0.0639 32 H6 4.8443 0.6507 0.1104 H 1 noname 0.1062 33 H7 0.2910 4.2849 -0.2275 H 1 noname 0.0638 34 H8 0.4260 -0.5943 0.0545 H 1 noname 0.0666 35 H9 -2.5462 3.8009 -0.2734 H 1 noname 0.0863 36 H10 -3.1683 -0.8451 -0.9154 H 1 noname 0.0518 37 H11 -1.7242 -1.3572 -0.0333 H 1 noname 0.0518 38 H12 -4.2585 -0.2071 1.2197 H 1 noname 0.0641 39 H13 -4.4085 -2.4631 2.0019 H 1 noname 0.2106 40 H14 -1.7164 -1.3200 2.5018 H 1 noname 0.0591 41 H15 -2.2604 0.3719 2.5599 H 1 noname 0.0591 42 H16 -2.9325 -0.8390 4.5010 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 35 1 33 20 22 1 34 20 21 1 35 22 23 1 36 22 36 1 37 22 37 1 38 23 24 1 39 23 25 1 40 23 38 1 41 24 39 1 42 25 26 1 43 25 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1