@MOLECULE 136512 49 54 1 SMALL USER_CHARGES @ATOM 1 F1 4.0169 -4.4703 -3.8781 F 1 noname -0.1572 2 C1 2.9173 -4.1459 -3.2631 C.2 1 noname 0.0686 3 C2 1.9240 -5.1367 -2.9598 C.2 1 noname 0.0433 4 C3 2.6691 -2.8015 -2.8745 C.2 1 noname 0.0273 5 C4 2.2058 -6.5117 -3.1425 C.2 1 noname 0.1117 6 C5 0.6684 -4.8092 -2.3536 C.2 1 noname 0.0049 7 C6 1.4427 -2.4630 -2.1925 C.2 1 noname -0.0018 8 O1 1.3014 -7.5192 -3.1439 O.3 1 noname -0.3196 9 N1 3.4302 -7.0622 -3.2272 N.2 1 noname -0.1243 10 C7 0.4367 -3.4654 -1.9667 C.2 1 noname -0.0266 11 C8 1.2122 -1.1187 -1.7259 C.2 1 noname 0.0614 12 C9 2.0045 -8.6678 -3.2099 C.2 1 noname 0.1572 13 N2 3.3059 -8.3471 -3.2579 N.2 1 noname -0.1377 14 C10 0.1190 -0.5922 -1.0291 C.2 1 noname 0.0217 15 C11 2.0101 0.0262 -1.8404 C.2 1 noname 0.0444 16 N3 1.4947 -9.9069 -3.2250 N.3 1 noname -0.0551 17 N4 -0.9785 -1.2033 -0.5643 N.2 1 noname -0.1905 18 N5 0.2498 0.7293 -0.8071 N.3 1 noname -0.0571 19 N6 1.3904 1.0899 -1.2826 N.2 1 noname -0.2970 20 C12 -1.9649 -0.5386 0.1302 C.2 1 noname 0.0804 21 C13 -0.6925 1.5050 -0.1750 C.2 1 noname -0.0349 22 N7 -2.9273 -1.3627 0.6807 N.3 1 noname -0.0672 23 C14 -1.8615 0.8718 0.3218 C.2 1 noname 0.0220 24 C15 -3.1213 -2.6962 0.2253 C.2 1 noname 0.1415 25 C16 -3.5447 -1.2303 1.9660 C.3 1 noname 0.0921 26 O2 -3.2421 -3.0934 -0.9537 O.2 1 noname -0.2289 27 O3 -3.1467 -3.4754 1.4149 O.3 1 noname -0.1843 28 C17 -5.0215 -1.1015 2.0356 C.2 1 noname 0.0079 29 C18 -2.9499 -2.5493 2.4855 C.3 1 noname 0.0800 30 N8 -5.6085 0.0497 2.5438 N.2 1 noname -0.2286 31 C19 -5.8878 -2.1298 1.5411 C.2 1 noname 0.0000 32 C20 -6.9583 0.3171 2.5772 C.2 1 noname 0.0513 33 C21 -7.2870 -1.8933 1.5827 C.2 1 noname 0.0142 34 C22 -7.8377 -0.6810 2.0800 C.2 1 noname 0.0574 35 F2 -9.1245 -0.4891 2.0796 F 1 noname -0.1573 36 H1 3.4130 -2.0366 -3.0977 H 1 noname 0.0660 37 H2 -0.0964 -5.5684 -2.1899 H 1 noname 0.0631 38 H3 -0.5116 -3.2039 -1.4972 H 1 noname 0.0629 39 H4 2.9936 0.0825 -2.3068 H 1 noname 0.0864 40 H5 0.4937 -10.0411 -3.2307 H 1 noname 0.1279 41 H6 2.1115 -10.7067 -3.2307 H 1 noname 0.1279 42 H7 -0.5201 2.5763 -0.0722 H 1 noname 0.0815 43 H8 -2.6422 1.4413 0.8261 H 1 noname 0.0670 44 H9 -3.3547 -0.2805 2.4658 H 1 noname 0.0569 45 H10 -1.8728 -2.4299 2.6024 H 1 noname 0.0594 46 H11 -3.5528 -2.9042 3.3214 H 1 noname 0.0594 47 H12 -5.4936 -3.0655 1.1445 H 1 noname 0.0643 48 H13 -7.3118 1.2680 2.9758 H 1 noname 0.0870 49 H14 -7.9616 -2.6691 1.2205 H 1 noname 0.0654 @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 5 8 1 8 5 9 2 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 13 2 18 14 17 1 19 14 18 1 20 15 19 2 21 17 20 2 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 21 23 2 27 22 24 1 28 25 22 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 27 29 1 34 28 30 2 35 28 31 1 36 30 32 1 37 31 33 2 38 32 34 2 39 33 34 1 40 34 35 1 41 4 36 1 42 6 37 1 43 10 38 1 44 15 39 1 45 16 40 1 46 16 41 1 47 21 42 1 48 23 43 1 49 25 44 1 50 29 45 1 51 29 46 1 52 31 47 1 53 32 48 1 54 33 49 1 @SUBSTRUCTURE 1 noname 1