@MOLECULE 67330085 53 57 1 SMALL USER_CHARGES @ATOM 1 F1 -2.8445 5.0753 -0.1691 F 1 noname -0.1643 2 F2 2.5161 5.7756 -1.0937 F 1 noname -0.1663 3 O1 6.1777 3.5007 -2.7687 O.3 1 noname -0.3916 4 O2 1.9554 2.0442 -2.2724 O.2 1 noname -0.2726 5 N1 -1.6385 3.5924 -3.4903 N.3 1 noname -0.0866 6 N2 3.2562 3.2275 -0.6824 N.3 1 noname -0.0463 7 N3 -0.5762 2.2245 -2.0095 N.2 1 noname -0.2305 8 N4 -1.4917 0.2458 -1.1524 N.3 1 noname -0.0785 9 N5 1.6462 1.4263 -0.0511 N.3 1 noname -0.1129 10 N6 -1.1626 -0.6732 -0.2907 N.2 1 noname -0.2973 11 C1 -1.9991 4.8271 -2.8725 C.3 1 noname 0.0438 12 C2 -1.9591 5.8245 -4.0348 C.3 1 noname -0.0316 13 C3 -0.9589 5.2203 -5.0327 C.3 1 noname -0.0381 14 C4 -1.0335 3.7135 -4.7760 C.3 1 noname 0.0052 15 C5 -1.0599 5.1541 -1.7268 C.2 1 noname 0.0222 16 C6 -1.6703 2.4160 -2.8064 C.2 1 noname 0.0662 17 C7 5.1256 2.7767 -2.1481 C.3 1 noname 0.0686 18 C8 5.5594 2.3505 -0.7404 C.3 1 noname -0.0123 19 C9 3.9229 3.7261 -1.8950 C.3 1 noname 0.0332 20 C10 4.3536 2.6991 0.1485 C.3 1 noname 0.0097 21 C11 -1.5718 5.2388 -0.3838 C.2 1 noname 0.0291 22 C12 0.3601 5.3218 -1.9537 C.2 1 noname 0.0180 23 C13 -2.7480 1.4819 -2.8010 C.2 1 noname -0.0164 24 C14 -0.5028 1.1566 -1.1865 C.2 1 noname 0.0251 25 C15 2.2582 2.2121 -1.0714 C.2 1 noname 0.0459 26 C16 0.4862 0.7857 -0.2883 C.2 1 noname 0.0761 27 C17 -2.6230 0.3595 -1.9350 C.2 1 noname -0.0438 28 C18 1.2452 5.5982 -0.8793 C.2 1 noname 0.0222 29 C19 -0.6975 5.5006 0.7163 C.2 1 noname 0.0110 30 C20 0.7066 5.6779 0.4509 C.2 1 noname 0.0091 31 C21 0.0310 -0.3950 0.2848 C.2 1 noname 0.0588 32 H1 -3.0392 4.7666 -2.5469 H 1 noname 0.0523 33 H2 -2.9442 5.8825 -4.4979 H 1 noname 0.0286 34 H3 -1.6847 6.8309 -3.7186 H 1 noname 0.0286 35 H4 -1.2876 5.4323 -6.0501 H 1 noname 0.0280 36 H5 0.0443 5.5773 -4.7995 H 1 noname 0.0280 37 H6 -1.6751 3.2488 -5.5247 H 1 noname 0.0435 38 H7 -0.0777 3.1941 -4.8443 H 1 noname 0.0435 39 H8 4.7877 1.9025 -2.7045 H 1 noname 0.0614 40 H9 5.7251 1.2733 -0.7218 H 1 noname 0.0306 41 H10 6.4197 2.9444 -0.4318 H 1 noname 0.0306 42 H11 3.2333 3.6714 -2.7373 H 1 noname 0.0463 43 H12 4.3361 4.7141 -1.6918 H 1 noname 0.0463 44 H13 4.0157 1.8036 0.6701 H 1 noname 0.0437 45 H14 4.6100 3.5321 0.8031 H 1 noname 0.0437 46 H15 0.7302 5.2400 -2.9007 H 1 noname 0.0657 47 H16 -3.5702 1.6122 -3.3904 H 1 noname 0.0670 48 H17 -3.3563 -0.3483 -1.8933 H 1 noname 0.0815 49 H18 2.0682 1.3529 0.8192 H 1 noname 0.1386 50 H19 -1.0601 5.5603 1.6678 H 1 noname 0.0654 51 H20 5.9005 3.7732 -3.6683 H 1 noname 0.2104 52 H21 1.3377 5.8656 1.2299 H 1 noname 0.0654 53 H22 0.5045 -0.9460 1.0008 H 1 noname 0.0874 @BOND 1 1 21 1 2 2 28 1 3 17 3 1 4 3 51 1 5 4 25 2 6 5 11 1 7 5 14 1 8 5 16 1 9 6 19 1 10 6 20 1 11 6 25 1 12 7 16 2 13 7 24 1 14 8 10 1 15 8 24 1 16 8 27 1 17 9 25 1 18 9 26 1 19 9 49 1 20 10 31 2 21 11 12 1 22 11 15 1 23 11 32 1 24 12 13 1 25 12 33 1 26 12 34 1 27 13 14 1 28 13 35 1 29 13 36 1 30 14 37 1 31 14 38 1 32 15 21 2 33 15 22 1 34 16 23 1 35 17 18 1 36 17 19 1 37 17 39 1 38 18 20 1 39 18 40 1 40 18 41 1 41 19 42 1 42 19 43 1 43 20 44 1 44 20 45 1 45 21 29 1 46 22 28 2 47 22 46 1 48 23 27 2 49 23 47 1 50 24 26 2 51 26 31 1 52 27 48 1 53 28 30 1 54 29 30 2 55 29 50 1 56 30 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1