@MOLECULE 136460 52 57 1 SMALL USER_CHARGES @ATOM 1 F1 0.7074 -6.4110 4.9763 F 1 noname -0.1655 2 C1 0.5895 -5.8684 3.7998 C.2 1 noname 0.0232 3 C2 1.7333 -5.2173 3.2281 C.2 1 noname -0.0057 4 C3 -0.6780 -5.9481 3.1331 C.2 1 noname -0.0057 5 C4 1.6120 -4.6608 1.9170 C.2 1 noname -0.0349 6 C5 -0.7891 -5.3742 1.8265 C.2 1 noname -0.0349 7 C6 0.3718 -4.7763 1.2054 C.2 1 noname -0.0485 8 C7 0.4357 -4.3197 -0.2074 C.3 1 noname 0.0750 9 N1 -0.5296 -3.4025 -0.7282 N.3 1 noname -0.0678 10 C8 0.3118 -5.5111 -1.1835 C.3 1 noname 0.0785 11 C9 -1.0512 -2.2733 -0.0738 C.2 1 noname 0.0803 12 C10 -0.9193 -3.9577 -1.9965 C.2 1 noname 0.1411 13 O1 -0.9735 -5.3629 -1.7593 O.3 1 noname -0.1844 14 N2 -0.9914 -2.1432 1.3135 N.2 1 noname -0.1908 15 C11 -1.7342 -1.2533 -0.8042 C.2 1 noname 0.0219 16 O2 -1.1562 -3.3484 -3.0619 O.2 1 noname -0.2290 17 C12 -1.6314 -1.1221 1.9997 C.2 1 noname 0.0195 18 C13 -2.3804 -0.2015 -0.1213 C.2 1 noname -0.0350 19 N3 -2.3116 -0.1960 1.2525 N.3 1 noname -0.0584 20 C14 -1.8118 -0.7719 3.3830 C.2 1 noname 0.0612 21 N4 -2.8928 0.6748 2.0205 N.2 1 noname -0.2970 22 C15 -1.3164 -1.3616 4.6343 C.2 1 noname -0.0158 23 C16 -2.6278 0.3731 3.3070 C.2 1 noname 0.0444 24 C17 -1.7592 -1.0242 5.9859 C.2 1 noname -0.0226 25 C18 -0.2875 -2.3389 4.4746 C.2 1 noname -0.0226 26 C19 -1.2599 -1.7600 7.1224 C.2 1 noname -0.0106 27 C20 0.1963 -3.0612 5.5962 C.2 1 noname -0.0106 28 C21 -0.3570 -2.8595 6.9012 C.2 1 noname -0.0068 29 C22 -0.0972 -3.9178 7.8552 C.2 1 noname 0.0843 30 N5 0.7388 -4.9540 7.6245 N.2 1 noname -0.3004 31 N6 -0.6741 -4.1691 9.0514 N.2 1 noname -0.1972 32 N7 0.6986 -5.7974 8.5964 N.3 1 noname -0.0164 33 C23 -0.1706 -5.3354 9.4996 C.2 1 noname -0.0108 34 C24 -0.5167 -5.9853 10.7603 C.3 1 noname 0.0500 35 H1 2.6724 -5.1470 3.7770 H 1 noname 0.0653 36 H2 -1.5329 -6.4313 3.6062 H 1 noname 0.0653 37 H3 2.4612 -4.1509 1.4620 H 1 noname 0.0627 38 H4 -1.7485 -5.3924 1.3095 H 1 noname 0.0627 39 H5 1.3547 -3.7374 -0.1404 H 1 noname 0.0552 40 H6 1.0301 -5.3858 -1.9937 H 1 noname 0.0594 41 H7 0.2900 -6.4398 -0.6132 H 1 noname 0.0594 42 H8 -1.7625 -1.2780 -1.8935 H 1 noname 0.0670 43 H9 -2.9203 0.5887 -0.6431 H 1 noname 0.0815 44 H10 -3.0092 0.9567 4.1449 H 1 noname 0.0864 45 H11 -2.4702 -0.2141 6.1482 H 1 noname 0.0629 46 H12 0.1322 -2.5353 3.4879 H 1 noname 0.0629 47 H13 -1.5608 -1.4890 8.1344 H 1 noname 0.0630 48 H14 1.0031 -3.7801 5.4537 H 1 noname 0.0630 49 H15 1.2396 -6.6491 8.6413 H 1 noname 0.1768 50 H16 -0.4817 -7.0672 10.6330 H 1 noname 0.0310 51 H17 0.1949 -5.6869 11.5302 H 1 noname 0.0310 52 H18 -1.5216 -5.6869 11.0591 H 1 noname 0.0310 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 2 17 12 13 1 18 14 17 1 19 15 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 1 24 20 22 1 25 20 23 1 26 21 23 2 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 33 1 39 33 34 1 40 3 35 1 41 4 36 1 42 5 37 1 43 6 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 15 42 1 48 18 43 1 49 23 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 27 48 1 54 32 49 1 55 34 50 1 56 34 51 1 57 34 52 1 @SUBSTRUCTURE 1 noname 1