@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442163 53 57 1 SMALL USER_CHARGES @ATOM 1 F1 6.0055 -9.7609 1.7381 F 1 noname -0.1595 2 C1 6.4844 -8.5449 1.7031 C.2 1 noname 0.0487 3 C2 5.9834 -7.5579 0.8162 C.2 1 noname 0.0129 4 C3 7.5134 -8.2028 2.5992 C.2 1 noname 0.0280 5 C4 4.9594 -7.8458 -0.1187 C.2 1 noname -0.0071 6 C5 6.5554 -6.2628 0.8452 C.2 1 noname -0.0227 7 C6 8.0653 -6.9238 2.6332 C.2 1 noname 0.0015 8 C7 8.1404 -9.0688 3.5882 C.3 1 noname -0.0096 9 C8 3.7934 -7.1318 -0.4117 C.2 1 noname -0.0218 10 C9 4.9403 -8.9398 -0.9886 C.2 1 noname -0.0883 11 C10 7.5843 -5.9398 1.7482 C.2 1 noname -0.0322 12 N1 9.0293 -6.8588 3.5882 N.3 1 noname -0.1240 13 C11 9.1343 -8.1117 4.2702 C.3 1 noname 0.0151 14 C12 3.1783 -5.9808 0.1123 C.2 1 noname 0.0452 15 C13 3.1433 -7.7988 -1.4456 C.2 1 noname 0.0930 16 N2 3.8503 -8.8907 -1.7776 N.3 1 noname -0.0061 17 C14 9.8292 -5.7888 3.8923 C.2 1 noname 0.1435 18 N3 2.0123 -5.5607 -0.4416 N.2 1 noname -0.2682 19 N4 3.6673 -5.2897 1.1503 N.3 1 noname -0.1119 20 N5 1.9783 -7.3487 -1.9666 N.2 1 noname -0.2560 21 C15 3.5023 -9.8267 -2.7885 C.3 1 noname -0.0559 22 O1 9.7452 -4.7067 3.2683 O.2 1 noname -0.2674 23 C16 10.8432 -5.8467 4.9593 C.3 1 noname 0.1084 24 C17 1.4143 -6.2197 -1.4685 C.2 1 noname 0.0499 25 N6 10.2791 -6.0127 6.2553 N.3 1 noname -0.0373 26 N7 10.5201 -7.0486 7.0013 N.2 1 noname -0.3374 27 C18 9.4741 -5.1446 6.9033 C.2 1 noname -0.0705 28 C19 9.8680 -6.9106 8.1674 C.2 1 noname 0.0119 29 C20 9.1901 -5.7036 8.1384 C.2 1 noname -0.0103 30 C21 8.9921 -3.8496 6.4103 C.3 1 noname 0.0165 31 C22 9.8860 -7.8805 9.2634 C.3 1 noname 0.0393 32 H1 6.2273 -5.5408 0.2013 H 1 noname 0.0630 33 H2 7.4043 -9.4417 4.3022 H 1 noname 0.0331 34 H3 8.6603 -9.8957 3.1032 H 1 noname 0.0331 35 H4 5.6593 -9.6637 -1.0346 H 1 noname 0.0798 36 H5 7.9713 -4.9968 1.7493 H 1 noname 0.0639 37 H6 10.1463 -8.5137 4.1923 H 1 noname 0.0443 38 H7 8.8592 -7.9997 5.3192 H 1 noname 0.0443 39 H8 3.1942 -4.5057 1.4693 H 1 noname 0.1258 40 H9 4.4782 -5.5777 1.5933 H 1 noname 0.1258 41 H10 4.2462 -10.6226 -2.8575 H 1 noname 0.0436 42 H11 2.5332 -10.2707 -2.5565 H 1 noname 0.0436 43 H12 3.4402 -9.3187 -3.7515 H 1 noname 0.0436 44 H13 11.4291 -4.9257 4.9533 H 1 noname 0.0587 45 H14 11.5202 -6.6746 4.7463 H 1 noname 0.0587 46 H15 0.5383 -5.8717 -1.8575 H 1 noname 0.1062 47 H16 8.6061 -5.3065 8.8744 H 1 noname 0.0659 48 H17 8.4000 -3.3455 7.1744 H 1 noname 0.0293 49 H18 9.8450 -3.2236 6.1484 H 1 noname 0.0293 50 H19 8.3730 -4.0025 5.5264 H 1 noname 0.0293 51 H20 9.2740 -7.5305 10.0954 H 1 noname 0.0296 52 H21 9.4950 -8.8335 8.9064 H 1 noname 0.0296 53 H22 10.9120 -8.0175 9.6054 H 1 noname 0.0296 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 2 11 6 32 1 12 7 12 1 13 7 11 1 14 8 13 1 15 8 33 1 16 8 34 1 17 9 14 2 18 9 15 1 19 10 16 1 20 10 35 1 21 11 36 1 22 12 17 1 23 12 13 1 24 13 37 1 25 13 38 1 26 14 18 1 27 14 19 1 28 15 20 2 29 15 16 1 30 16 21 1 31 17 22 2 32 17 23 1 33 18 24 2 34 19 39 1 35 19 40 1 36 20 24 1 37 21 41 1 38 21 42 1 39 21 43 1 40 23 25 1 41 23 44 1 42 23 45 1 43 24 46 1 44 25 26 1 45 25 27 1 46 26 28 2 47 27 29 2 48 27 30 1 49 28 31 1 50 28 29 1 51 29 47 1 52 30 48 1 53 30 49 1 54 30 50 1 55 31 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1