@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442811 43 45 1 SMALL USER_CHARGES @ATOM 1 F1 8.5295 0.5261 6.2383 F 1 noname -0.1653 2 C1 8.3324 -0.2808 5.2343 C.2 1 noname 0.0256 3 C2 7.0463 -0.4218 4.6873 C.2 1 noname -0.0039 4 C3 9.4064 -1.0087 4.6943 C.2 1 noname -0.0039 5 C4 6.8333 -1.2918 3.6043 C.2 1 noname -0.0291 6 C5 9.1933 -1.8797 3.6113 C.2 1 noname -0.0291 7 C6 7.9022 -2.0367 3.0584 C.2 1 noname -0.0430 8 C7 7.6882 -2.8987 1.9534 C.2 1 noname -0.0150 9 C8 6.8051 -4.0107 1.9994 C.2 1 noname -0.0129 10 C9 8.3732 -2.6087 0.7504 C.2 1 noname 0.0024 11 C10 6.6091 -4.7697 0.8274 C.2 1 noname -0.0316 12 C11 6.0901 -4.4417 3.2315 C.3 1 noname 0.0273 13 C12 8.1861 -3.3747 -0.4215 C.2 1 noname -0.0053 14 C13 7.2850 -4.4586 -0.3614 C.2 1 noname -0.0100 15 N1 6.3990 -5.8407 3.5416 N.3 1 noname -0.3241 16 C14 4.5660 -4.2786 3.0986 C.3 1 noname -0.0457 17 C15 8.8751 -3.0726 -1.6264 C.2 1 noname 0.0853 18 O1 8.8120 -3.8866 -2.5764 O.2 1 noname -0.2775 19 N2 9.5930 -1.9165 -1.7354 N.3 1 noname -0.1369 20 C16 10.3290 -1.4365 -2.7804 C.2 1 noname -0.0021 21 C17 10.9619 -0.1984 -2.5563 C.2 1 noname -0.0020 22 C18 10.5029 -2.0655 -4.0334 C.2 1 noname -0.0020 23 C19 11.7469 0.3795 -3.5663 C.2 1 noname 0.0044 24 C20 11.2969 -1.4504 -5.0143 C.2 1 noname 0.0044 25 N3 11.8879 -0.2593 -4.7533 N.2 1 noname -0.2556 26 H1 6.2633 0.1072 5.0733 H 1 noname 0.0653 27 H2 10.3434 -0.9087 5.0864 H 1 noname 0.0653 28 H3 5.8932 -1.3767 3.2144 H 1 noname 0.0630 29 H4 9.9843 -2.4017 3.2314 H 1 noname 0.0630 30 H5 9.0131 -1.8116 0.7295 H 1 noname 0.0637 31 H6 5.9740 -5.5687 0.8385 H 1 noname 0.0626 32 H7 6.4060 -3.8617 4.0976 H 1 noname 0.0510 33 H8 7.1160 -5.0366 -1.1864 H 1 noname 0.0630 34 H9 5.8710 -6.0816 4.3837 H 1 noname 0.1190 35 H10 6.0180 -6.4076 2.7816 H 1 noname 0.1190 36 H11 4.0899 -4.5526 4.0396 H 1 noname 0.0249 37 H12 4.3209 -3.2405 2.8706 H 1 noname 0.0249 38 H13 4.1789 -4.9216 2.3066 H 1 noname 0.0249 39 H14 9.5800 -1.3475 -0.9523 H 1 noname 0.1374 40 H15 10.8579 0.2835 -1.6623 H 1 noname 0.0655 41 H16 10.0669 -2.9595 -4.2473 H 1 noname 0.0655 42 H17 12.2089 1.2746 -3.4093 H 1 noname 0.0839 43 H18 11.4289 -1.8974 -5.9213 H 1 noname 0.0839 @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 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 30 1 19 11 14 2 20 11 31 1 21 12 15 1 22 12 16 1 23 12 32 1 24 13 17 1 25 13 14 1 26 14 33 1 27 15 34 1 28 15 35 1 29 16 36 1 30 16 37 1 31 16 38 1 32 17 18 2 33 17 19 1 34 19 20 1 35 19 39 1 36 20 21 2 37 20 22 1 38 21 23 1 39 21 40 1 40 22 24 2 41 22 41 1 42 23 25 2 43 23 42 1 44 24 25 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1