@MOLECULE 116071 63 66 1 SMALL USER_CHARGES @ATOM 1 F1 2.9859 -1.2958 2.9730 F 1 noname -0.1548 2 C1 1.7703 -0.8526 3.1094 C.2 1 noname 0.0795 3 C2 1.3909 -0.0921 4.2510 C.2 1 noname 0.0913 4 C3 0.7831 -1.1126 2.1252 C.2 1 noname 0.0265 5 C4 0.0592 0.3883 4.4756 C.2 1 noname 0.0795 6 C5 2.4710 0.1740 5.2189 C.2 1 noname 0.0475 7 C6 -0.5585 -0.6335 2.2806 C.2 1 noname 0.0121 8 F2 -0.2466 1.0452 5.5561 F 1 noname -0.1548 9 C7 -0.9193 0.1203 3.4718 C.2 1 noname 0.0265 10 O1 2.7954 -0.7161 6.0343 O.2 1 noname -0.2879 11 N1 3.1877 1.4899 5.2449 N.3 1 noname -0.0622 12 C8 -1.5250 -0.8829 1.2291 C.2 1 noname 0.0478 13 C9 3.4576 1.9077 6.6536 C.3 1 noname 0.0064 14 C10 2.7429 2.6315 4.3731 C.3 1 noname 0.0064 15 N2 -2.5044 0.0735 1.1154 N.2 1 noname -0.2213 16 C11 -1.5426 -2.0013 0.3146 C.2 1 noname 0.0415 17 C12 2.1849 2.4891 7.3470 C.3 1 noname -0.0348 18 C13 1.4891 3.3882 4.9143 C.3 1 noname -0.0348 19 C14 -3.5178 0.0315 0.2017 C.2 1 noname 0.0456 20 C15 -0.7051 -3.0253 0.2328 C.1 1 noname -0.0099 21 C16 -2.5977 -2.0245 -0.6137 C.2 1 noname 0.0371 22 C17 1.5105 3.5852 6.4649 C.3 1 noname -0.0156 23 N3 -3.5345 -1.0376 -0.6458 N.2 1 noname -0.2300 24 C18 0.0361 -3.9716 0.1257 C.1 1 noname -0.0268 25 C19 -2.6907 -3.1299 -1.5629 C.3 1 noname 0.0467 26 C20 0.0875 3.8392 6.9663 C.3 1 noname 0.0461 27 C21 0.8622 -5.0098 0.0219 C.2 1 noname -0.0250 28 C22 -4.0195 -3.8620 -1.3646 C.3 1 noname -0.0597 29 O2 0.1326 4.2792 8.3157 O.3 1 noname -0.3959 30 C23 2.0790 -5.0327 0.7723 C.2 1 noname 0.0133 31 C24 0.5598 -6.1232 -0.8319 C.2 1 noname -0.0239 32 N4 2.8989 -6.1355 0.6294 N.2 1 noname -0.2618 33 C25 1.4216 -7.2515 -0.9638 C.2 1 noname -0.0301 34 C26 2.6149 -7.2106 -0.1902 C.2 1 noname 0.0185 35 N5 3.4786 -8.2330 -0.2578 N.3 1 noname -0.1129 36 C27 4.7263 -7.7646 -0.7180 C.3 1 noname -0.0101 37 H1 1.0582 -1.6866 1.2403 H 1 noname 0.0660 38 H2 -1.9353 0.4888 3.6140 H 1 noname 0.0660 39 H3 3.7186 0.9911 7.1825 H 1 noname 0.0435 40 H4 4.1808 2.7200 6.5812 H 1 noname 0.0435 41 H5 3.5681 3.3433 4.3942 H 1 noname 0.0435 42 H6 2.4447 2.1704 3.4315 H 1 noname 0.0435 43 H7 1.4706 1.6687 7.4172 H 1 noname 0.0283 44 H8 2.5290 2.9910 8.2512 H 1 noname 0.0283 45 H9 1.5340 4.3886 4.4837 H 1 noname 0.0283 46 H10 0.6361 2.7427 4.7052 H 1 noname 0.0283 47 H11 -4.2762 0.8128 0.1514 H 1 noname 0.1061 48 H12 2.1541 4.4538 6.6044 H 1 noname 0.0327 49 H13 -2.7106 -2.6741 -2.5529 H 1 noname 0.0329 50 H14 -1.8911 -3.8213 -1.2973 H 1 noname 0.0329 51 H15 -0.3254 4.6752 6.4016 H 1 noname 0.0566 52 H16 -0.4379 2.8845 6.9891 H 1 noname 0.0566 53 H17 -4.2184 -3.9715 -0.2985 H 1 noname 0.0234 54 H18 -4.8229 -3.2885 -1.8270 H 1 noname 0.0234 55 H19 -3.9639 -4.8475 -1.8270 H 1 noname 0.0234 56 H20 0.1521 3.5177 8.9000 H 1 noname 0.2100 57 H21 2.3760 -4.2247 1.4409 H 1 noname 0.0853 58 H22 -0.3666 -6.1114 -1.4062 H 1 noname 0.0637 59 H23 1.1831 -8.0924 -1.6150 H 1 noname 0.0656 60 H24 3.2343 -9.1807 -0.0082 H 1 noname 0.1292 61 H25 5.3619 -7.5260 0.1348 H 1 noname 0.0396 62 H26 5.2036 -8.5360 -1.3223 H 1 noname 0.0396 63 H27 4.5781 -6.8696 -1.3223 H 1 noname 0.0396 @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 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 22 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1