@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3648 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 2.5735 9.9645 2.6623 Br 1 noname -0.0507 2 C1 1.8994 8.4275 3.4674 C.2 1 noname -0.0249 3 C2 1.2473 7.4505 2.6915 C.2 1 noname -0.0323 4 C3 2.0444 8.2355 4.8546 C.2 1 noname -0.0569 5 C4 0.7243 6.2865 3.2956 C.2 1 noname -0.0232 6 C5 1.5423 7.0695 5.4586 C.2 1 noname -0.0547 7 N1 0.1072 5.3035 2.5906 N.3 1 noname 0.0083 8 C6 0.8902 6.0985 4.6807 C.2 1 noname -0.0551 9 C7 -0.8528 5.4705 1.6386 C.2 1 noname 0.0584 10 N2 -1.2999 6.7096 1.3076 N.2 1 noname -0.2177 11 C8 -1.4149 4.3505 0.9906 C.2 1 noname 0.0039 12 C9 -2.2590 6.9177 0.3756 C.2 1 noname 0.0594 13 C10 -2.4180 4.5886 0.0206 C.2 1 noname 0.0255 14 C11 -1.0439 3.0155 1.2456 C.2 1 noname 0.0261 15 N3 -2.8061 5.8557 -0.2573 N.2 1 noname -0.2357 16 C12 -3.0181 3.5186 -0.6623 C.2 1 noname 0.0105 17 N4 -1.6460 2.0075 0.5677 N.2 1 noname -0.2557 18 C13 -2.6101 2.2086 -0.3672 C.2 1 noname 0.0392 19 N5 -3.1782 1.1715 -1.0162 N.3 1 noname -0.1052 20 C14 -2.8262 -0.1804 -0.7682 C.3 1 noname 0.0298 21 C15 -3.6213 -1.1074 -1.7012 C.3 1 noname 0.0900 22 O1 -5.0164 -0.9244 -1.4961 O.3 1 noname -0.3893 23 C16 -3.2653 -2.5754 -1.4321 C.3 1 noname 0.0704 24 O2 -4.0064 -3.4154 -2.3081 O.3 1 noname -0.3935 25 H1 1.1523 7.5805 1.6825 H 1 noname 0.0651 26 H2 2.5153 8.9356 5.4296 H 1 noname 0.0634 27 H3 1.6532 6.9285 6.4627 H 1 noname 0.0623 28 H4 0.3421 4.3925 2.8236 H 1 noname 0.1357 29 H5 0.5312 5.2545 5.1288 H 1 noname 0.0639 30 H6 -2.5651 7.8648 0.1547 H 1 noname 0.1062 31 H7 -0.3259 2.7935 1.9357 H 1 noname 0.0848 32 H8 -3.7411 3.6916 -1.3613 H 1 noname 0.0679 33 H9 -3.8652 1.3536 -1.6772 H 1 noname 0.1297 34 H10 -1.7592 -0.3223 -0.9511 H 1 noname 0.0460 35 H11 -3.0502 -0.4334 0.2698 H 1 noname 0.0460 36 H12 -3.3803 -0.8684 -2.7382 H 1 noname 0.0638 37 H13 -5.5745 -1.5284 -2.0311 H 1 noname 0.2106 38 H14 -2.1993 -2.7304 -1.6020 H 1 noname 0.0591 39 H15 -3.5074 -2.8294 -0.4000 H 1 noname 0.0591 40 H16 -3.8295 -4.3734 -2.1940 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 32 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 33 1 32 20 21 1 33 20 34 1 34 20 35 1 35 21 22 1 36 21 23 1 37 21 36 1 38 22 37 1 39 23 24 1 40 23 38 1 41 23 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1