@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441144 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 69.0444 -11.5789 -0.5450 Br 1 noname -0.0490 2 C1 70.7424 -12.2869 -0.2619 C.2 1 noname -0.0049 3 C2 71.8924 -11.5238 -0.5269 C.2 1 noname 0.0073 4 C3 70.9034 -13.5969 0.2221 C.2 1 noname 0.0124 5 N1 73.1185 -12.0618 -0.3118 N.2 1 noname -0.2374 6 C4 72.1884 -14.1259 0.4271 C.2 1 noname 0.0404 7 C5 73.3134 -13.3248 0.1532 C.2 1 noname 0.0572 8 O1 72.3264 -15.3929 0.9012 O.3 1 noname -0.2592 9 N2 74.5435 -13.8478 0.3662 N.3 1 noname 0.0586 10 C6 72.4993 -16.4499 -0.0487 C.3 1 noname 0.0786 11 C7 75.7205 -13.2197 0.1603 C.2 1 noname 0.0936 12 C8 72.6223 -17.7320 0.6653 C.2 1 noname -0.0434 13 S1 75.8975 -11.5935 -0.4206 S.3 1 noname -0.2156 14 N3 76.8705 -13.8607 0.4154 N.2 1 noname -0.2199 15 C9 71.5562 -18.1980 1.4624 C.2 1 noname -0.0497 16 C10 73.7933 -18.5100 0.5614 C.2 1 noname -0.0497 17 C11 77.6045 -11.8385 -0.2926 C.2 1 noname 0.0078 18 C12 77.9465 -13.1026 0.1684 C.2 1 noname 0.0310 19 C13 71.6601 -19.4200 2.1485 C.2 1 noname -0.0585 20 C14 73.8993 -19.7330 1.2465 C.2 1 noname -0.0585 21 C15 79.3226 -13.5766 0.3715 C.3 1 noname 0.0474 22 C16 72.8321 -20.1880 2.0406 C.2 1 noname -0.0611 23 C17 79.6615 -14.7936 -0.5144 C.3 1 noname -0.0415 24 C18 79.6855 -14.4175 -2.0074 C.3 1 noname -0.0624 25 C19 81.0346 -15.3536 -0.1113 C.3 1 noname -0.0624 26 H1 71.8154 -10.5687 -0.8789 H 1 noname 0.0852 27 H2 70.0863 -14.1749 0.4252 H 1 noname 0.0663 28 H3 74.5834 -14.7578 0.7003 H 1 noname 0.1382 29 H4 71.6342 -16.4959 -0.7147 H 1 noname 0.0623 30 H5 73.3913 -16.2589 -0.6497 H 1 noname 0.0623 31 H6 70.7021 -17.6439 1.5455 H 1 noname 0.0626 32 H7 74.5733 -18.1869 -0.0125 H 1 noname 0.0626 33 H8 78.2905 -11.1234 -0.5335 H 1 noname 0.0759 34 H9 70.8861 -19.7500 2.7246 H 1 noname 0.0622 35 H10 74.7493 -20.2910 1.1676 H 1 noname 0.0622 36 H11 79.4285 -13.8615 1.4196 H 1 noname 0.0335 37 H12 80.0335 -12.7745 0.1606 H 1 noname 0.0335 38 H13 72.9091 -21.0750 2.5386 H 1 noname 0.0622 39 H14 78.9154 -15.5756 -0.3593 H 1 noname 0.0301 40 H15 78.6994 -14.0774 -2.3224 H 1 noname 0.0233 41 H16 80.4125 -13.6224 -2.1784 H 1 noname 0.0233 42 H17 79.9624 -15.2905 -2.5994 H 1 noname 0.0233 43 H18 81.2695 -16.2256 -0.7223 H 1 noname 0.0233 44 H19 81.8035 -14.5945 -0.2562 H 1 noname 0.0233 45 H20 81.0155 -15.6515 0.9377 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 9 11 1 14 9 28 1 15 10 12 1 16 10 29 1 17 10 30 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 16 1 22 13 17 1 23 14 18 1 24 15 19 1 25 15 31 1 26 16 20 2 27 16 32 1 28 17 18 2 29 17 33 1 30 18 21 1 31 19 22 2 32 19 34 1 33 20 22 1 34 20 35 1 35 21 23 1 36 21 36 1 37 21 37 1 38 22 38 1 39 23 24 1 40 23 25 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1