@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442763 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 14.2819 -26.0629 -0.0893 Br 1 noname -0.0508 2 C1 15.9069 -25.3608 0.4886 C.2 1 noname -0.0257 3 C2 16.9809 -26.2188 0.7887 C.2 1 noname -0.0346 4 C3 16.0678 -23.9697 0.6287 C.2 1 noname -0.0346 5 C4 18.2068 -25.6868 1.2237 C.2 1 noname -0.0491 6 C5 17.2948 -23.4427 1.0648 C.2 1 noname -0.0491 7 C6 18.3788 -24.2937 1.3667 C.2 1 noname -0.0498 8 C7 19.6717 -23.7246 1.8298 C.3 1 noname 0.0327 9 C8 20.8137 -24.0536 0.8288 C.3 1 noname 0.0875 10 C9 20.0207 -24.2226 3.2569 C.3 1 noname -0.0033 11 O1 20.4517 -23.6275 -0.4820 O.3 1 noname -0.3876 12 C10 22.0997 -23.4085 1.1819 C.2 1 noname -0.0422 13 N1 18.9926 -23.9476 4.1999 N.3 1 noname 0.0217 14 C11 23.2247 -24.1905 1.5189 C.2 1 noname -0.0488 15 C12 22.2197 -22.0024 1.1860 C.2 1 noname -0.0488 16 N2 18.3135 -24.8495 4.8380 N.2 1 noname -0.2171 17 C13 18.5705 -22.7365 4.5810 C.2 1 noname -0.0261 18 C14 24.4436 -23.5795 1.8580 C.2 1 noname -0.0583 19 C15 23.4386 -21.3894 1.5230 C.2 1 noname -0.0583 20 N3 17.4484 -24.2924 5.6301 N.2 1 noname -0.1615 21 C16 17.5695 -22.9644 5.5051 C.2 1 noname 0.0570 22 C17 24.5506 -22.1784 1.8600 C.2 1 noname -0.0611 23 H1 16.8798 -27.2298 0.6927 H 1 noname 0.0634 24 H2 15.2968 -23.3347 0.4157 H 1 noname 0.0634 25 H3 18.9768 -26.3207 1.4408 H 1 noname 0.0626 26 H4 17.3978 -22.4326 1.1628 H 1 noname 0.0626 27 H5 19.5797 -22.6366 1.8808 H 1 noname 0.0399 28 H6 20.9457 -25.1376 0.7989 H 1 noname 0.0658 29 H7 20.9346 -23.7346 3.5989 H 1 noname 0.0498 30 H8 20.2046 -25.2986 3.2289 H 1 noname 0.0498 31 H9 21.1166 -23.8345 -1.1720 H 1 noname 0.2109 32 H10 23.1566 -25.2085 1.5210 H 1 noname 0.0626 33 H11 21.4176 -21.4224 0.9390 H 1 noname 0.0626 34 H12 18.9135 -21.8324 4.2571 H 1 noname 0.0826 35 H13 25.2516 -24.1534 2.1021 H 1 noname 0.0622 36 H14 23.5156 -20.3723 1.5221 H 1 noname 0.0622 37 H15 17.0264 -22.2564 6.0001 H 1 noname 0.0873 38 H16 25.4366 -21.7343 2.1061 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 2 9 5 25 1 10 6 7 1 11 6 26 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 27 1 16 9 11 1 17 9 12 1 18 9 28 1 19 10 13 1 20 10 29 1 21 10 30 1 22 11 31 1 23 12 14 2 24 12 15 1 25 13 16 1 26 13 17 1 27 14 18 1 28 14 32 1 29 15 19 2 30 15 33 1 31 16 20 2 32 17 21 2 33 17 34 1 34 18 22 2 35 18 35 1 36 19 22 1 37 19 36 1 38 20 21 1 39 21 37 1 40 22 38 1 @SUBSTRUCTURE 1 noname 1