@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444213 61 66 1 SMALL USER_CHARGES @ATOM 1 F1 45.4430 -9.1818 -0.7772 F 1 noname -0.1533 2 C1 44.7170 -8.1338 -1.0522 C.2 1 noname 0.0646 3 C2 43.4370 -7.9828 -0.4832 C.2 1 noname 0.0522 4 C3 45.2239 -7.1558 -1.9281 C.2 1 noname 0.0266 5 O1 42.9760 -8.9397 0.3778 O.3 1 noname -0.1624 6 C4 42.6870 -6.8258 -0.7781 C.2 1 noname 0.0014 7 C5 44.4629 -6.0168 -2.2501 C.2 1 noname -0.0116 8 C6 41.7470 -9.5216 0.2518 C.2 1 noname 0.0829 9 C7 43.1949 -5.8518 -1.6530 C.2 1 noname -0.0277 10 N1 45.0159 -5.1038 -3.0920 N.3 1 noname -0.1339 11 N2 40.9589 -9.3616 -0.8480 N.2 1 noname -0.2374 12 C8 41.2779 -10.3446 1.2948 C.2 1 noname 0.0639 13 C9 44.3668 -4.3698 -4.0379 C.2 1 noname 0.1271 14 N3 39.7939 -9.9465 -0.9339 N.3 1 noname -0.0580 15 C10 40.0239 -10.9715 1.1889 C.2 1 noname 0.0354 16 O2 43.1348 -4.4937 -4.2299 O.2 1 noname -0.2689 17 C11 45.0818 -3.4607 -4.8358 C.2 1 noname 0.1156 18 C12 39.2849 -10.7425 0.0240 C.2 1 noname 0.0129 19 C13 38.9019 -9.8955 -1.9268 C.2 1 noname -0.0470 20 C14 46.4407 -3.1707 -4.8018 C.2 1 noname 0.1352 21 C15 44.5707 -2.6477 -5.8388 C.2 1 noname -0.0158 22 N4 38.0779 -11.2094 -0.3299 N.2 1 noname -0.1942 23 C16 37.8239 -10.6894 -1.5468 C.2 1 noname 0.0568 24 O3 47.2756 -3.6916 -4.0278 O.2 1 noname -0.2614 25 N5 46.6946 -2.2327 -5.7437 N.3 1 noname -0.1600 26 N6 45.5797 -1.9227 -6.3597 N.3 1 noname -0.0121 27 N7 36.7229 -10.8794 -2.3077 N.3 1 noname -0.1063 28 C17 47.9155 -1.7007 -6.0007 C.2 1 noname -0.0127 29 C18 45.4356 -0.9687 -7.4066 C.3 1 noname 0.0074 30 C19 35.6589 -11.6433 -1.9697 C.2 1 noname 0.1374 31 C20 48.3835 -0.6067 -5.2467 C.2 1 noname -0.0294 32 C21 48.7184 -2.2306 -7.0296 C.2 1 noname -0.0294 33 O4 35.5828 -12.2752 -0.8927 O.2 1 noname -0.2736 34 C22 34.5429 -11.7383 -2.9107 C.3 1 noname 0.0331 35 C23 49.6453 -0.0497 -5.5176 C.2 1 noname -0.0517 36 C24 49.9794 -1.6736 -7.3006 C.2 1 noname -0.0517 37 C25 33.1449 -11.2903 -2.4696 C.3 1 noname -0.0414 38 C26 33.8969 -10.5003 -3.5416 C.3 1 noname -0.0414 39 C27 50.4443 -0.5846 -6.5425 C.2 1 noname -0.0605 40 H1 46.1519 -7.2777 -2.3371 H 1 noname 0.0671 41 H2 41.7700 -6.6907 -0.3520 H 1 noname 0.0651 42 H3 42.6379 -5.0188 -1.8470 H 1 noname 0.0640 43 H4 45.9788 -4.9917 -3.0419 H 1 noname 0.1374 44 H5 41.8489 -10.4855 2.1289 H 1 noname 0.0669 45 H6 39.6659 -11.5714 1.9319 H 1 noname 0.0661 46 H7 38.9949 -9.3725 -2.7988 H 1 noname 0.0848 47 H8 43.5927 -2.6037 -6.1307 H 1 noname 0.0776 48 H9 36.6909 -10.4304 -3.1667 H 1 noname 0.1386 49 H10 44.3976 -0.8976 -7.7376 H 1 noname 0.0413 50 H11 45.7576 0.0102 -7.0516 H 1 noname 0.0413 51 H12 46.0545 -1.2626 -8.2535 H 1 noname 0.0413 52 H13 47.8054 -0.2146 -4.5016 H 1 noname 0.0639 53 H14 48.3844 -3.0215 -7.5825 H 1 noname 0.0639 54 H15 34.6338 -12.6692 -3.4696 H 1 noname 0.0397 55 H16 49.9813 0.7422 -4.9696 H 1 noname 0.0623 56 H17 50.5583 -2.0595 -8.0465 H 1 noname 0.0623 57 H18 32.9898 -10.8543 -1.4816 H 1 noname 0.0274 58 H19 32.2749 -11.8872 -2.7396 H 1 noname 0.0274 59 H20 34.2658 -9.5002 -3.3156 H 1 noname 0.0274 60 H21 33.5578 -10.5322 -4.5775 H 1 noname 0.0274 61 H22 51.3612 -0.1816 -6.7375 H 1 noname 0.0622 @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 40 1 8 5 8 1 9 6 9 2 10 6 41 1 11 7 10 1 12 7 9 1 13 8 11 2 14 8 12 1 15 9 42 1 16 10 13 1 17 10 43 1 18 11 14 1 19 12 15 2 20 12 44 1 21 13 16 2 22 13 17 1 23 14 18 1 24 14 19 1 25 15 18 1 26 15 45 1 27 17 20 1 28 17 21 2 29 18 22 2 30 19 23 2 31 19 46 1 32 20 24 2 33 20 25 1 34 21 26 1 35 21 47 1 36 22 23 1 37 23 27 1 38 25 28 1 39 25 26 1 40 26 29 1 41 27 30 1 42 27 48 1 43 28 31 2 44 28 32 1 45 29 49 1 46 29 50 1 47 29 51 1 48 30 33 2 49 30 34 1 50 31 35 1 51 31 52 1 52 32 36 2 53 32 53 1 54 34 37 1 55 34 38 1 56 34 54 1 57 35 39 2 58 35 55 1 59 36 39 1 60 36 56 1 61 37 38 1 62 37 57 1 63 37 58 1 64 38 59 1 65 38 60 1 66 39 61 1 @SUBSTRUCTURE 1 noname 1