@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442768 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 31.4311 -16.7438 5.8250 F 1 noname -0.1655 2 C1 30.3070 -17.0498 5.2411 C.2 1 noname 0.0234 3 C2 29.9560 -18.3967 5.0501 C.2 1 noname -0.0050 4 C3 29.4420 -16.0318 4.8031 C.2 1 noname -0.0050 5 C4 28.7450 -18.7247 4.4162 C.2 1 noname -0.0323 6 C5 28.2320 -16.3617 4.1682 C.2 1 noname -0.0323 7 C6 27.8780 -17.7106 3.9592 C.2 1 noname -0.0446 8 C7 26.6020 -18.0566 3.2883 C.3 1 noname 0.0938 9 O1 25.8010 -18.8345 4.1873 O.3 1 noname -0.3467 10 C8 26.7930 -18.8575 1.9674 C.3 1 noname 0.0326 11 C9 25.1959 -18.1895 5.3073 C.3 1 noname 0.1469 12 C10 25.4769 -19.3065 1.4414 C.2 1 noname -0.0526 13 C11 27.5399 -18.0515 0.8714 C.3 1 noname -0.0032 14 O2 24.4149 -19.1324 6.0343 O.3 1 noname -0.3585 15 C12 24.4999 -18.3715 1.0365 C.2 1 noname -0.0575 16 C13 25.1799 -20.6834 1.3465 C.2 1 noname -0.0575 17 N1 28.9418 -17.9805 1.0995 N.3 1 noname 0.0217 18 C14 25.1068 -20.2454 6.5943 C.3 1 noname 0.0384 19 C15 23.2539 -18.8015 0.5505 C.2 1 noname -0.0609 20 C16 23.9349 -21.1154 0.8616 C.2 1 noname -0.0609 21 N2 29.7228 -19.0084 1.2245 N.2 1 noname -0.2171 22 C17 29.6788 -16.8665 1.1825 C.2 1 noname -0.0261 23 C18 22.9709 -20.1744 0.4636 C.2 1 noname -0.0638 24 N3 30.9517 -18.6294 1.4045 N.2 1 noname -0.1615 25 C19 30.9767 -17.2904 1.3876 C.2 1 noname 0.0570 26 H1 30.5780 -19.1406 5.3681 H 1 noname 0.0653 27 H2 29.6900 -15.0517 4.9422 H 1 noname 0.0653 28 H3 28.4970 -19.7046 4.2832 H 1 noname 0.0627 29 H4 27.6130 -15.6157 3.8512 H 1 noname 0.0627 30 H5 26.0520 -17.1426 3.0503 H 1 noname 0.0662 31 H6 27.3939 -19.7415 2.1914 H 1 noname 0.0399 32 H7 25.9609 -17.7685 5.9613 H 1 noname 0.0883 33 H8 24.5439 -17.3885 4.9564 H 1 noname 0.0883 34 H9 27.1129 -17.0485 0.8035 H 1 noname 0.0498 35 H10 27.4059 -18.5444 -0.0944 H 1 noname 0.0498 36 H11 24.6949 -17.3715 1.0976 H 1 noname 0.0625 37 H12 25.8719 -21.3754 1.6355 H 1 noname 0.0625 38 H13 24.3978 -20.8733 7.1334 H 1 noname 0.0530 39 H14 25.5718 -20.8303 5.8004 H 1 noname 0.0530 40 H15 25.8738 -19.8953 7.2854 H 1 noname 0.0530 41 H16 22.5549 -18.1174 0.2616 H 1 noname 0.0622 42 H17 23.7299 -22.1133 0.7986 H 1 noname 0.0622 43 H18 29.3507 -15.9025 1.1176 H 1 noname 0.0826 44 H19 22.0649 -20.4883 0.1127 H 1 noname 0.0622 45 H20 31.7986 -16.6974 1.5016 H 1 noname 0.0873 @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 1 14 8 10 1 15 8 30 1 16 9 11 1 17 10 12 1 18 10 13 1 19 10 31 1 20 11 14 1 21 11 32 1 22 11 33 1 23 12 15 2 24 12 16 1 25 13 17 1 26 13 34 1 27 13 35 1 28 14 18 1 29 15 19 1 30 15 36 1 31 16 20 2 32 16 37 1 33 17 21 1 34 17 22 1 35 18 38 1 36 18 39 1 37 18 40 1 38 19 23 2 39 19 41 1 40 20 23 1 41 20 42 1 42 21 24 2 43 22 25 2 44 22 43 1 45 23 44 1 46 24 25 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1