@MOLECULE 76961822 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3812 -0.7818 1.9358 F 1 noname -0.2426 2 O1 -2.1000 -0.1683 3.8440 O.3 1 noname -0.3809 3 O2 -0.0582 3.7959 1.0215 O.3 1 noname -0.3926 4 O3 -5.1433 0.8771 3.3112 O.2 1 noname -0.2779 5 O4 -4.1964 3.4812 3.9464 O.3 1 noname -0.3883 6 O5 6.0997 1.1881 0.6943 O.2 1 noname -0.3034 7 C1 -1.8715 1.1651 1.7921 C.3 1 noname 0.0406 8 C2 -1.0923 0.0113 1.0441 C.3 1 noname 0.1229 9 C3 -0.0181 0.5475 0.0053 C.3 1 noname 0.0003 10 C4 1.0003 1.5006 0.7634 C.3 1 noname 0.0033 11 C5 -2.8519 0.3840 2.7476 C.3 1 noname 0.1362 12 C6 -2.2596 -0.9160 0.6202 C.3 1 noname -0.0121 13 C7 -0.8457 2.0583 2.5437 C.3 1 noname -0.0150 14 C8 -3.3256 -0.7590 1.7587 C.3 1 noname -0.0043 15 C9 0.3147 2.5870 1.6793 C.3 1 noname 0.0592 16 C10 2.1695 2.0497 -0.1513 C.3 1 noname 0.0128 17 C11 0.7950 -0.5853 -0.7296 C.3 1 noname -0.0432 18 C12 -2.6894 2.1190 0.8347 C.3 1 noname -0.0532 19 C13 2.1105 -0.1472 -1.4510 C.3 1 noname -0.0303 20 C14 2.8774 0.8419 -0.6734 C.2 1 noname -0.0294 21 C15 -3.9220 1.1714 3.4355 C.2 1 noname 0.1744 22 C16 -3.6129 -2.1280 2.4162 C.3 1 noname -0.0592 23 C17 1.6916 2.9539 -1.3402 C.3 1 noname -0.0519 24 C18 3.0681 2.9278 0.6430 C.2 1 noname -0.0395 25 C19 4.1656 0.6106 -0.3676 C.2 1 noname 0.0214 26 C20 -3.6460 2.2519 4.3974 C.3 1 noname 0.1047 27 C21 4.3371 2.6371 0.9096 C.2 1 noname 0.0163 28 C22 4.8981 1.4758 0.4213 C.2 1 noname 0.0640 29 H1 -0.5304 1.1039 -0.7806 H 1 noname 0.0340 30 H2 1.4945 0.8466 1.4972 H 1 noname 0.0345 31 H3 -2.6781 -0.5954 -0.3337 H 1 noname 0.0303 32 H4 -1.9477 -1.9617 0.4836 H 1 noname 0.0303 33 H5 -1.3425 2.9183 3.0006 H 1 noname 0.0301 34 H6 -0.3980 1.4724 3.3442 H 1 noname 0.0301 35 H7 -4.2590 -0.4425 1.2807 H 1 noname 0.0335 36 H8 1.0453 2.9431 2.4014 H 1 noname 0.0603 37 H9 0.1517 -1.0870 -1.4625 H 1 noname 0.0274 38 H10 1.0904 -1.3285 0.0126 H 1 noname 0.0274 39 H11 -3.1497 2.9506 1.3790 H 1 noname 0.0238 40 H12 -3.4291 1.6111 0.2439 H 1 noname 0.0238 41 H13 -2.0907 2.5581 0.0450 H 1 noname 0.0238 42 H14 1.8920 0.2396 -2.4504 H 1 noname 0.0313 43 H15 2.7118 -1.0510 -1.6278 H 1 noname 0.0313 44 H16 -3.9482 -2.8327 1.6483 H 1 noname 0.0234 45 H17 -4.3928 -2.0381 3.1719 H 1 noname 0.0234 46 H18 -2.7033 -2.5254 2.8742 H 1 noname 0.0234 47 H19 2.5433 3.3035 -1.9265 H 1 noname 0.0242 48 H20 1.0094 2.4312 -2.0097 H 1 noname 0.0242 49 H21 1.1752 3.8518 -1.0002 H 1 noname 0.0242 50 H22 -2.7350 -0.6207 4.4365 H 1 noname 0.2115 51 H23 2.6947 3.7897 0.9810 H 1 noname 0.0586 52 H24 -0.6092 3.5188 0.2313 H 1 noname 0.2104 53 H25 4.5900 -0.2178 -0.7050 H 1 noname 0.0663 54 H26 -4.0756 1.9950 5.3657 H 1 noname 0.0647 55 H27 -2.5673 2.3784 4.4899 H 1 noname 0.0647 56 H28 4.8592 3.2817 1.4621 H 1 noname 0.0660 57 H29 -4.0019 4.1854 4.5996 H 1 noname 0.2106 @BOND 1 8 1 1 2 11 2 1 3 2 50 1 4 15 3 1 5 3 52 1 6 4 21 2 7 5 26 1 8 5 57 1 9 6 28 2 10 7 8 1 11 7 11 1 12 7 13 1 13 7 18 1 14 8 9 1 15 8 12 1 16 9 10 1 17 9 17 1 18 9 29 1 19 10 15 1 20 10 16 1 21 10 30 1 22 11 14 1 23 11 21 1 24 12 14 1 25 12 31 1 26 12 32 1 27 13 15 1 28 13 33 1 29 13 34 1 30 14 22 1 31 14 35 1 32 15 36 1 33 16 20 1 34 16 23 1 35 16 24 1 36 17 19 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 20 1 43 19 42 1 44 19 43 1 45 20 25 2 46 21 26 1 47 22 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 27 2 54 24 51 1 55 25 28 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 28 1 60 27 56 1 @SUBSTRUCTURE 1 noname 1