@MOLECULE 50328594 66 72 1 SMALL USER_CHARGES @ATOM 1 F1 9.5568 -6.0872 6.1119 F 1 noname -0.1660 2 C1 9.9930 -5.9105 4.8243 C.3 1 noname 0.4176 3 F2 11.1792 -5.2231 4.8339 F 1 noname -0.1660 4 F3 10.1782 -7.1333 4.2326 F 1 noname -0.1660 5 C2 8.9971 -5.1521 4.0728 C.2 1 noname -0.0104 6 C3 8.3940 -5.7514 2.9020 C.2 1 noname 0.0054 7 C4 8.6461 -3.8397 4.5146 C.2 1 noname 0.0024 8 N1 8.7036 -7.1004 2.5100 N.3 1 noname -0.1253 9 C5 7.4672 -4.9290 2.1412 C.2 1 noname -0.0477 10 C6 7.6678 -3.0867 3.7694 C.2 1 noname -0.0396 11 C7 9.7834 -7.9240 3.0874 C.3 1 noname 0.0157 12 C8 7.9688 -7.7923 1.4451 C.3 1 noname 0.0157 13 C9 7.1084 -3.6081 2.5485 C.2 1 noname -0.0281 14 N2 7.2036 -1.8758 4.2913 N.3 1 noname -0.1193 15 C10 9.2966 -9.3279 3.5693 C.3 1 noname 0.0084 16 C11 7.2646 -9.0552 2.0200 C.3 1 noname 0.0084 17 C12 6.0448 -1.7345 5.0990 C.2 1 noname 0.0142 18 C13 8.0037 -0.7822 3.9870 C.2 1 noname 0.1011 19 N3 8.2861 -9.9506 2.6463 N.3 1 noname -0.3141 20 C14 5.0854 -2.7547 5.4565 C.2 1 noname 0.0161 21 C15 5.7831 -0.4065 5.6310 C.2 1 noname 0.0112 22 O1 8.9880 -0.9496 3.2350 O.2 1 noname -0.2762 23 C16 7.7497 0.5108 4.4929 C.2 1 noname 0.0509 24 C17 3.9777 -2.4030 6.3187 C.2 1 noname 0.0374 25 C18 5.1287 -4.1175 5.0230 C.2 1 noname -0.0145 26 C19 4.6841 -0.1116 6.4521 C.2 1 noname 0.0092 27 C20 6.6320 0.6802 5.3304 C.2 1 noname 0.0024 28 N4 3.8384 -1.1198 6.7609 N.2 1 noname -0.2440 29 C21 2.9680 -3.3157 6.7378 C.2 1 noname -0.0090 30 C22 4.1625 -5.0914 5.4316 C.2 1 noname -0.0345 31 C23 3.0852 -4.6547 6.2726 C.2 1 noname -0.0314 32 C24 4.3507 -6.5026 5.1162 C.2 1 noname -0.0357 33 C25 5.5832 -7.1148 5.5008 C.2 1 noname -0.0334 34 C26 3.3195 -7.3314 4.5421 C.2 1 noname -0.0426 35 C27 5.7462 -8.5177 5.3500 C.2 1 noname -0.0370 36 C28 3.4386 -8.7363 4.3926 C.2 1 noname -0.0431 37 C29 4.6600 -9.3184 4.8135 C.2 1 noname -0.0397 38 C30 6.9556 -9.1196 5.7658 C.2 1 noname -0.0470 39 C31 4.7943 -10.7313 4.6819 C.2 1 noname -0.0475 40 C32 7.0790 -10.5402 5.6364 C.2 1 noname -0.0569 41 C33 6.0184 -11.3404 5.0962 C.2 1 noname -0.0570 42 H1 9.1162 -3.4205 5.4042 H 1 noname 0.0646 43 H2 7.0220 -5.3196 1.2261 H 1 noname 0.0640 44 H3 10.4780 -8.0921 2.2644 H 1 noname 0.0447 45 H4 10.1093 -7.3779 3.9726 H 1 noname 0.0447 46 H5 7.1927 -7.0974 1.1245 H 1 noname 0.0447 47 H6 8.7257 -8.1287 0.7366 H 1 noname 0.0447 48 H7 6.4250 -3.0130 1.9428 H 1 noname 0.0640 49 H8 10.1627 -9.9888 3.5348 H 1 noname 0.0441 50 H9 8.7682 -9.1706 4.5096 H 1 noname 0.0441 51 H10 6.6130 -8.7268 2.8297 H 1 noname 0.0441 52 H11 6.8505 -9.6108 1.1785 H 1 noname 0.0441 53 H12 8.2933 -10.9418 2.4525 H 1 noname 0.1223 54 H13 8.3966 1.3522 4.2445 H 1 noname 0.0675 55 H14 5.9313 -4.4266 4.3535 H 1 noname 0.0636 56 H15 4.4902 0.8866 6.8446 H 1 noname 0.0846 57 H16 6.4216 1.6637 5.7508 H 1 noname 0.0631 58 H17 2.1461 -3.0046 7.3827 H 1 noname 0.0645 59 H18 2.3214 -5.3726 6.5716 H 1 noname 0.0629 60 H19 6.3962 -6.5137 5.9079 H 1 noname 0.0635 61 H20 2.3940 -6.8679 4.2005 H 1 noname 0.0629 62 H21 2.6317 -9.3386 3.9751 H 1 noname 0.0629 63 H22 7.7634 -8.5105 6.1714 H 1 noname 0.0629 64 H23 3.9807 -11.3313 4.2743 H 1 noname 0.0629 65 H24 8.0019 -11.0238 5.9565 H 1 noname 0.0622 66 H25 6.1435 -12.4190 5.0000 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 21 27 1 29 23 27 2 30 24 28 1 31 24 29 2 32 25 30 1 33 26 28 2 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 1 42 35 38 2 43 36 37 1 44 37 39 2 45 38 40 1 46 39 41 1 47 40 41 2 48 7 42 1 49 9 43 1 50 11 44 1 51 11 45 1 52 12 46 1 53 12 47 1 54 13 48 1 55 15 49 1 56 15 50 1 57 16 51 1 58 16 52 1 59 19 53 1 60 23 54 1 61 25 55 1 62 26 56 1 63 27 57 1 64 29 58 1 65 31 59 1 66 33 60 1 67 34 61 1 68 36 62 1 69 38 63 1 70 39 64 1 71 40 65 1 72 41 66 1 @SUBSTRUCTURE 1 noname 1