@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3653 55 57 1 SMALL USER_CHARGES @ATOM 1 Br1 2.5978 9.6981 2.7771 Br 1 noname -0.0507 2 C1 1.9847 8.0781 3.4602 C.2 1 noname -0.0249 3 C2 1.2367 7.2061 2.6473 C.2 1 noname -0.0323 4 C3 2.2707 7.7192 4.7913 C.2 1 noname -0.0569 5 C4 0.7596 5.9801 3.1603 C.2 1 noname -0.0232 6 C5 1.8146 6.4922 5.3014 C.2 1 noname -0.0547 7 N1 0.0575 5.0891 2.4133 N.3 1 noname 0.0083 8 C6 1.0676 5.6252 4.4874 C.2 1 noname -0.0551 9 C7 -0.9774 5.3692 1.5723 C.2 1 noname 0.0586 10 N2 -1.4255 6.6412 1.4104 N.2 1 noname -0.2177 11 C8 -1.6165 4.3302 0.8644 C.2 1 noname 0.0046 12 C9 -2.4555 6.9563 0.5934 C.2 1 noname 0.0594 13 C10 -2.6936 4.6793 0.0154 C.2 1 noname 0.0258 14 C11 -1.2545 2.9742 0.9475 C.2 1 noname 0.0265 15 N3 -3.0786 5.9723 -0.0945 N.2 1 noname -0.2356 16 C12 -3.3727 3.6913 -0.7165 C.2 1 noname 0.0119 17 N4 -1.9376 2.0542 0.2245 N.2 1 noname -0.2542 18 C13 -2.9767 2.3422 -0.6044 C.2 1 noname 0.0405 19 N5 -3.5928 1.3202 -1.2844 N.3 1 noname -0.0974 20 C14 -3.1328 -0.0287 -1.1303 C.3 1 noname 0.0329 21 C15 -4.6999 1.5613 -2.1594 C.3 1 noname -0.0069 22 C16 -1.8248 -0.2697 -1.9073 C.3 1 noname 0.0957 23 O1 -2.0699 -0.0976 -3.2983 O.3 1 noname -0.3888 24 C17 -1.2909 -1.6886 -1.6392 C.3 1 noname 0.1097 25 O2 -0.9689 -1.8196 -0.2591 O.3 1 noname -0.3874 26 C18 -0.0489 -1.9926 -2.5022 C.3 1 noname 0.1106 27 O3 0.9170 -0.9605 -2.3372 O.3 1 noname -0.3874 28 C19 0.5799 -3.3476 -2.1272 C.3 1 noname 0.1056 29 O4 -0.4230 -4.3556 -2.0941 O.3 1 noname -0.3878 30 C20 1.6569 -3.7645 -3.1422 C.3 1 noname 0.0718 31 O5 2.7309 -2.8344 -3.1551 O.3 1 noname -0.3934 32 H1 1.0386 7.4572 1.6773 H 1 noname 0.0651 33 H2 2.8127 8.3422 5.3914 H 1 noname 0.0634 34 H3 2.0276 6.2312 6.2645 H 1 noname 0.0623 35 H4 0.2885 4.1551 2.5284 H 1 noname 0.1357 36 H5 0.7435 4.7352 4.8675 H 1 noname 0.0639 37 H6 -2.7606 7.9254 0.4974 H 1 noname 0.1062 38 H7 -0.4846 2.6702 1.5445 H 1 noname 0.0848 39 H8 -4.1478 3.9583 -1.3235 H 1 noname 0.0679 40 H9 -3.8789 -0.7326 -1.5033 H 1 noname 0.0463 41 H10 -2.9789 -0.2496 -0.0722 H 1 noname 0.0463 42 H11 -5.0499 0.6383 -2.6213 H 1 noname 0.0398 43 H12 -5.5269 2.0004 -1.5993 H 1 noname 0.0398 44 H13 -4.3989 2.2444 -2.9553 H 1 noname 0.0398 45 H14 -1.0719 0.4533 -1.5912 H 1 noname 0.0642 46 H15 -1.2660 -0.1586 -3.8553 H 1 noname 0.2106 47 H16 -2.0710 -2.4106 -1.8842 H 1 noname 0.0656 48 H17 -0.6569 -2.7126 -0.0041 H 1 noname 0.2106 49 H18 -0.3530 -2.0245 -3.5492 H 1 noname 0.0657 50 H19 1.7590 -1.1214 -2.8142 H 1 noname 0.2106 51 H20 1.0349 -3.2735 -1.1381 H 1 noname 0.0652 52 H21 -0.0961 -5.2466 -1.8481 H 1 noname 0.2106 53 H22 2.0459 -4.7455 -2.8681 H 1 noname 0.0591 54 H23 1.2179 -3.8225 -4.1392 H 1 noname 0.0591 55 H24 3.4619 -3.0704 -3.7661 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 34 1 12 7 9 1 13 7 35 1 14 8 36 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 37 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 38 1 26 16 18 1 27 16 39 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 21 1 32 20 22 1 33 20 40 1 34 20 41 1 35 21 42 1 36 21 43 1 37 21 44 1 38 22 23 1 39 22 24 1 40 22 45 1 41 23 46 1 42 24 25 1 43 24 26 1 44 24 47 1 45 25 48 1 46 26 27 1 47 26 28 1 48 26 49 1 49 27 50 1 50 28 29 1 51 28 30 1 52 28 51 1 53 29 52 1 54 30 31 1 55 30 53 1 56 30 54 1 57 31 55 1 @SUBSTRUCTURE 1 noname 1