@MOLECULE 71587044 74 77 1 SMALL USER_CHARGES @ATOM 1 F1 1.3596 -2.0389 -1.6511 F 1 noname -0.2392 2 O1 3.9879 -4.8853 -1.7554 O.3 1 noname -0.1942 3 O2 2.2510 -6.7321 -2.7238 O.3 1 noname -0.2031 4 O3 1.5321 -2.0815 1.9656 O.3 1 noname -0.3896 5 O4 5.5428 -5.5558 0.3273 O.2 1 noname -0.2768 6 O5 5.6314 -8.2524 0.5521 O.3 1 noname -0.3883 7 O6 5.1551 -4.3382 -3.6827 O.2 1 noname -0.2529 8 O7 -3.3305 0.7839 -2.8204 O.2 1 noname -0.3034 9 O8 2.2395 -7.8642 -4.6969 O.2 1 noname -0.2549 10 C1 2.4713 -4.6312 0.1922 C.3 1 noname 0.0130 11 C2 1.1816 -4.6091 -0.7191 C.3 1 noname -0.0239 12 C3 0.1092 -3.5770 -0.1941 C.3 1 noname 0.0006 13 C4 0.7191 -2.1060 -0.4140 C.3 1 noname 0.1519 14 C5 3.3721 -5.6261 -0.6598 C.3 1 noname 0.1704 15 C6 3.0179 -3.1803 0.3946 C.3 1 noname -0.0148 16 C7 0.8915 -6.0891 -0.9630 C.3 1 noname -0.0188 17 C8 1.9441 -2.0308 0.5986 C.3 1 noname 0.0902 18 C9 2.3000 -6.5913 -1.2879 C.3 1 noname 0.1049 19 C10 -0.3866 -0.9146 -0.4711 C.3 1 noname 0.0442 20 C11 -1.3404 -3.7755 -0.6991 C.3 1 noname -0.0432 21 C12 2.2020 -5.1095 1.6671 C.3 1 noname -0.0559 22 C13 -2.1897 -2.7083 0.0039 C.3 1 noname -0.0302 23 C14 -1.7910 -1.4518 -0.6079 C.2 1 noname -0.0275 24 C15 4.4964 -6.2202 0.1374 C.2 1 noname 0.1767 25 C16 -0.3540 0.0103 0.7803 C.3 1 noname -0.0491 26 C17 -0.1410 0.0707 -1.5713 C.2 1 noname -0.0376 27 C18 -2.7398 -0.8748 -1.3928 C.2 1 noname 0.0223 28 C19 4.5134 -7.4635 0.9316 C.3 1 noname 0.1049 29 C20 -1.0997 0.5761 -2.3666 C.2 1 noname 0.0172 30 C21 4.7123 -5.2193 -2.9142 C.2 1 noname 0.1449 31 C22 -2.4190 0.1935 -2.1995 C.2 1 noname 0.0644 32 C23 2.0795 -7.8882 -3.4563 C.2 1 noname 0.1402 33 C24 4.9850 -6.5552 -3.4401 C.3 1 noname 0.0337 34 C25 1.6907 -9.1731 -2.8741 C.3 1 noname 0.0220 35 C26 5.7279 -7.5624 -2.5389 C.3 1 noname -0.0442 36 C27 5.9031 -8.8847 -3.2884 C.3 1 noname -0.0556 37 C28 6.6401 -9.8839 -2.3943 C.3 1 noname -0.0654 38 H1 1.3745 -4.2922 -1.7504 H 1 noname 0.0314 39 H2 0.0066 -3.7848 0.8747 H 1 noname 0.0340 40 H3 3.6751 -2.9206 -0.4354 H 1 noname 0.0301 41 H4 3.6905 -3.1811 1.2524 H 1 noname 0.0301 42 H5 0.2563 -6.1947 -1.8425 H 1 noname 0.0297 43 H6 0.5193 -6.5597 -0.0531 H 1 noname 0.0297 44 H7 2.4834 -1.0888 0.4789 H 1 noname 0.0634 45 H8 2.4487 -7.5501 -0.8354 H 1 noname 0.0645 46 H9 -1.6924 -4.7666 -0.4129 H 1 noname 0.0274 47 H10 -1.3603 -3.6129 -1.7768 H 1 noname 0.0274 48 H11 3.1358 -5.0972 2.2293 H 1 noname 0.0237 49 H12 1.4839 -4.4401 2.1408 H 1 noname 0.0237 50 H13 1.7999 -6.1225 1.6529 H 1 noname 0.0237 51 H14 -3.2448 -2.8922 -0.1983 H 1 noname 0.0313 52 H15 -1.9492 -2.7597 1.0659 H 1 noname 0.0313 53 H16 -1.1153 0.7839 0.6802 H 1 noname 0.0244 54 H17 -0.5521 -0.5810 1.6743 H 1 noname 0.0244 55 H18 0.6282 0.4756 0.8627 H 1 noname 0.0244 56 H19 0.7968 0.3722 -1.7576 H 1 noname 0.0587 57 H20 2.3200 -2.0321 2.5463 H 1 noname 0.2105 58 H21 -3.6757 -1.2327 -1.4452 H 1 noname 0.0663 59 H22 3.5956 -8.0230 0.7504 H 1 noname 0.0647 60 H23 4.5855 -7.2170 1.9910 H 1 noname 0.0647 61 H24 -0.8588 1.2264 -3.0807 H 1 noname 0.0660 62 H25 4.0568 -7.0020 -3.7961 H 1 noname 0.0372 63 H26 5.5662 -6.4406 -4.3551 H 1 noname 0.0372 64 H27 5.6426 -9.0783 1.0796 H 1 noname 0.2106 65 H28 0.7218 -9.0721 -2.3851 H 1 noname 0.0336 66 H29 1.6237 -9.9235 -3.6618 H 1 noname 0.0336 67 H30 2.4370 -9.4808 -2.1417 H 1 noname 0.0336 68 H31 5.1493 -7.7332 -1.6311 H 1 noname 0.0272 69 H32 6.7067 -7.1614 -2.2758 H 1 noname 0.0272 70 H33 4.9243 -9.2857 -3.5514 H 1 noname 0.0264 71 H34 6.4817 -8.7139 -4.1962 H 1 noname 0.0264 72 H35 6.7649 -10.8259 -2.9282 H 1 noname 0.0230 73 H36 6.0615 -10.0547 -1.4865 H 1 noname 0.0230 74 H37 7.6189 -9.4829 -2.1312 H 1 noname 0.0230 @BOND 1 13 1 1 2 14 2 1 3 2 30 1 4 18 3 1 5 3 32 1 6 17 4 1 7 4 57 1 8 5 24 2 9 6 28 1 10 6 64 1 11 7 30 2 12 8 31 2 13 9 32 2 14 10 11 1 15 10 14 1 16 10 15 1 17 10 21 1 18 11 12 1 19 11 16 1 20 11 38 1 21 12 13 1 22 12 20 1 23 12 39 1 24 13 17 1 25 13 19 1 26 14 18 1 27 14 24 1 28 15 17 1 29 15 40 1 30 15 41 1 31 16 18 1 32 16 42 1 33 16 43 1 34 17 44 1 35 18 45 1 36 19 23 1 37 19 25 1 38 19 26 1 39 20 22 1 40 20 46 1 41 20 47 1 42 21 48 1 43 21 49 1 44 21 50 1 45 22 23 1 46 22 51 1 47 22 52 1 48 23 27 2 49 24 28 1 50 25 53 1 51 25 54 1 52 25 55 1 53 26 29 2 54 26 56 1 55 27 31 1 56 27 58 1 57 28 59 1 58 28 60 1 59 29 31 1 60 29 61 1 61 30 33 1 62 32 34 1 63 33 35 1 64 33 62 1 65 33 63 1 66 34 65 1 67 34 66 1 68 34 67 1 69 35 36 1 70 35 68 1 71 35 69 1 72 36 37 1 73 36 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 37 74 1 @SUBSTRUCTURE 1 noname 1