@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3706 49 51 1 SMALL USER_CHARGES @ATOM 1 Br1 1.6083 6.6235 4.4720 Br 1 noname -0.0507 2 C1 -0.2496 6.6525 4.3601 C.2 1 noname -0.0249 3 C2 -0.9196 5.7656 3.4962 C.2 1 noname -0.0323 4 C3 -0.9896 7.5585 5.1411 C.2 1 noname -0.0570 5 C4 -2.3246 5.7846 3.3983 C.2 1 noname -0.0232 6 C5 -2.3926 7.5736 5.0622 C.2 1 noname -0.0547 7 N1 -2.9166 4.8857 2.5693 N.3 1 noname 0.0078 8 C6 -3.0576 6.6866 4.1983 C.2 1 noname -0.0552 9 C7 -3.9366 5.1308 1.6994 C.2 1 noname 0.0599 10 N2 -4.4596 6.3788 1.5745 N.2 1 noname -0.2180 11 C8 -4.4567 4.0879 0.9015 C.2 1 noname 0.0184 12 C9 -5.4656 6.6699 0.7196 C.2 1 noname 0.0598 13 C10 -5.5107 4.4210 0.0166 C.2 1 noname 0.0103 14 C11 -3.9878 2.7580 0.9506 C.2 1 noname -0.0012 15 N3 -5.9827 5.6880 -0.0512 N.2 1 noname -0.2371 16 C12 -6.0617 3.4151 -0.7942 C.2 1 noname 0.0389 17 C13 -4.5748 1.7891 0.1197 C.2 1 noname 0.0346 18 N4 -5.5818 2.1492 -0.7161 N.2 1 noname -0.2510 19 N5 -4.1329 0.5152 0.1697 N.3 1 noname -0.1081 20 C14 -4.6809 -0.5226 -0.6281 C.3 1 noname 0.0014 21 C15 -3.9710 -1.8435 -0.3020 C.3 1 noname -0.0390 22 C16 -4.5600 -2.9934 -1.1309 C.3 1 noname -0.0392 23 C17 -3.8691 -4.3193 -0.7729 C.3 1 noname -0.0023 24 N6 -4.5292 -5.4752 -1.4148 N.3 1 noname -0.3093 25 C18 -3.9772 -6.7231 -0.8558 C.3 1 noname -0.0136 26 C19 -4.3262 -5.4692 -2.8757 C.3 1 noname -0.0136 27 H1 -0.3867 5.1036 2.9303 H 1 noname 0.0651 28 H2 -0.5166 8.2076 5.7731 H 1 noname 0.0634 29 H3 -2.9287 8.2256 5.6342 H 1 noname 0.0623 30 H4 -2.5457 3.9908 2.5694 H 1 noname 0.1357 31 H5 -4.0776 6.6977 4.1584 H 1 noname 0.0639 32 H6 -5.8307 7.6208 0.6577 H 1 noname 0.1062 33 H7 -3.2309 2.4921 1.5816 H 1 noname 0.0664 34 H8 -6.8218 3.6321 -1.4391 H 1 noname 0.0863 35 H9 -3.4140 0.2972 0.7828 H 1 noname 0.1296 36 H10 -5.7469 -0.6265 -0.4160 H 1 noname 0.0432 37 H11 -4.5440 -0.2876 -1.6850 H 1 noname 0.0432 38 H12 -2.9071 -1.7465 -0.5259 H 1 noname 0.0280 39 H13 -4.0951 -2.0644 0.7589 H 1 noname 0.0280 40 H14 -5.6280 -3.0794 -0.9239 H 1 noname 0.0280 41 H15 -4.4160 -2.7754 -2.1888 H 1 noname 0.0280 42 H16 -2.8182 -4.2723 -1.0658 H 1 noname 0.0430 43 H17 -3.9222 -4.4413 0.3110 H 1 noname 0.0430 44 H18 -4.4753 -7.5820 -1.3087 H 1 noname 0.0394 45 H19 -2.9053 -6.7881 -1.0507 H 1 noname 0.0394 46 H20 -4.1483 -6.7531 0.2202 H 1 noname 0.0394 47 H21 -4.7633 -6.3691 -3.3116 H 1 noname 0.0394 48 H22 -4.8192 -4.6041 -3.3186 H 1 noname 0.0394 49 H23 -3.2623 -5.4391 -3.1136 H 1 noname 0.0394 @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 19 20 1 31 19 35 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 1 36 21 38 1 37 21 39 1 38 22 23 1 39 22 40 1 40 22 41 1 41 23 24 1 42 23 42 1 43 23 43 1 44 24 25 1 45 24 26 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1