@MOLECULE 116074 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 -6.2313 -8.1780 0.3646 F 1 noname -0.1435 2 C1 -4.9792 -7.7666 0.7421 C.3 1 noname 0.5273 3 F2 -4.3529 -7.1724 -0.3230 F 1 noname -0.1435 4 F3 -5.0847 -6.8662 1.7706 F 1 noname -0.1435 5 O1 -4.2134 -8.9005 1.1756 O.3 1 noname -0.2022 6 C2 -2.9191 -8.6781 1.5954 C.2 1 noname 0.0524 7 C3 -2.5189 -8.3896 2.9707 C.2 1 noname 0.0347 8 C4 -1.9157 -8.9007 0.6126 C.2 1 noname 0.0201 9 C5 -3.5047 -8.1197 3.9879 C.2 1 noname 0.0291 10 C6 -1.1219 -8.4375 3.3228 C.2 1 noname 0.0008 11 C7 -0.5239 -8.9040 0.9308 C.2 1 noname -0.0030 12 O2 -4.7072 -8.2175 3.6366 O.2 1 noname -0.2918 13 N1 -3.2752 -7.7886 5.3399 N.3 1 noname -0.0635 14 C8 -0.1749 -8.6879 2.3021 C.2 1 noname -0.0230 15 C9 0.5287 -9.1315 -0.0888 C.2 1 noname 0.0476 16 C10 -4.1836 -8.3318 6.3529 C.3 1 noname 0.0218 17 C11 -2.1689 -6.9211 5.7825 C.3 1 noname 0.0190 18 N2 1.8340 -9.0206 0.3237 N.2 1 noname -0.2224 19 C12 0.3579 -9.4527 -1.4873 C.2 1 noname 0.0405 20 C13 -3.2765 -9.1264 7.3540 C.3 1 noname 0.0230 21 C14 -1.2960 -7.6911 6.8263 C.3 1 noname 0.0119 22 C15 2.9574 -9.1793 -0.4352 C.2 1 noname 0.0454 23 C16 -0.8240 -9.5785 -2.0203 C.1 1 noname -0.0101 24 C17 1.5396 -9.6277 -2.2900 C.2 1 noname 0.0369 25 N3 -2.2316 -8.2119 7.8585 N.3 1 noname -0.2977 26 C18 -3.9836 -9.5928 8.6163 C.3 1 noname -0.0351 27 N4 2.7707 -9.4841 -1.7409 N.2 1 noname -0.2311 28 C19 -1.9295 -9.6778 -2.4579 C.1 1 noname -0.0269 29 C20 1.6090 -9.9644 -3.7317 C.3 1 noname 0.0467 30 C21 -1.6204 -8.9913 8.9140 C.3 1 noname -0.0013 31 C22 -2.8337 -9.6193 9.6209 C.3 1 noname -0.0389 32 C23 -3.1397 -9.7721 -2.8805 C.2 1 noname -0.0258 33 C24 1.6177 -8.6758 -4.5565 C.3 1 noname -0.0597 34 C25 -3.8621 -8.5841 -3.1618 C.2 1 noname 0.0129 35 C26 -3.7062 -11.0641 -3.0558 C.2 1 noname -0.0243 36 N5 -5.1373 -8.7557 -3.6282 N.2 1 noname -0.2633 37 C27 -5.0286 -11.2116 -3.5383 C.2 1 noname -0.0315 38 C28 -5.7047 -9.9950 -3.8174 C.2 1 noname 0.0173 39 N6 -6.9450 -10.0568 -4.3129 N.3 1 noname -0.1209 40 H1 -2.2236 -9.0746 -0.4184 H 1 noname 0.0657 41 H2 -0.7856 -8.2862 4.3485 H 1 noname 0.0631 42 H3 0.8769 -8.7156 2.5866 H 1 noname 0.0629 43 H4 -4.6119 -7.4763 6.8752 H 1 noname 0.0452 44 H5 -4.8349 -9.0379 5.8379 H 1 noname 0.0452 45 H6 -1.5558 -6.7473 4.8982 H 1 noname 0.0449 46 H7 -2.6373 -6.0806 6.2946 H 1 noname 0.0449 47 H8 -2.8803 -9.9908 6.8213 H 1 noname 0.0480 48 H9 -0.8625 -8.5606 6.3322 H 1 noname 0.0444 49 H10 -0.6497 -6.9704 7.3274 H 1 noname 0.0444 50 H11 3.9581 -9.0678 -0.0177 H 1 noname 0.1061 51 H12 -4.6898 -8.8200 8.9197 H 1 noname 0.0283 52 H13 -4.3285 -10.6148 8.4588 H 1 noname 0.0283 53 H14 2.5710 -10.4539 -3.8842 H 1 noname 0.0329 54 H15 0.6852 -10.4934 -3.9658 H 1 noname 0.0329 55 H16 -1.0382 -9.7802 8.4379 H 1 noname 0.0430 56 H17 -1.1356 -8.2909 9.5940 H 1 noname 0.0430 57 H18 -3.1091 -8.9623 10.4458 H 1 noname 0.0280 58 H19 -2.5959 -10.6655 9.8134 H 1 noname 0.0280 59 H20 1.6235 -7.8158 -3.8869 H 1 noname 0.0234 60 H21 2.5079 -8.6528 -5.1852 H 1 noname 0.0234 61 H22 0.7279 -8.6408 -5.1852 H 1 noname 0.0234 62 H23 -3.4547 -7.5823 -3.0255 H 1 noname 0.0853 63 H24 -3.1200 -11.9516 -2.8177 H 1 noname 0.0637 64 H25 -5.4911 -12.1878 -3.6838 H 1 noname 0.0656 65 H26 -7.4570 -9.2065 -4.5000 H 1 noname 0.1257 66 H27 -7.3699 -10.9537 -4.5000 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 14 1 16 13 16 1 17 13 17 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 2 25 20 25 1 26 20 26 1 27 21 25 1 28 22 27 2 29 23 28 3 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 28 32 1 35 29 33 1 36 30 31 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 8 40 1 45 10 41 1 46 14 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 26 51 1 56 26 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 35 63 1 68 37 64 1 69 39 65 1 70 39 66 1 @SUBSTRUCTURE 1 noname 1