@MOLECULE 71587408 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 0.0281 0.2269 3.4228 F 1 noname -0.2392 2 F2 -1.2996 2.3644 -0.6159 F 1 noname -0.2424 3 O1 3.2890 1.1438 4.8105 O.3 1 noname -0.3322 4 O2 3.8392 3.1611 3.7971 O.3 1 noname -0.3436 5 O3 1.4480 -2.5335 1.5556 O.3 1 noname -0.3896 6 O4 5.3721 -0.8036 5.0348 O.2 1 noname -0.2467 7 O5 7.7657 0.0507 3.9748 O.3 1 noname -0.1992 8 O6 6.6962 2.0219 3.7674 O.2 1 noname -0.2311 9 O7 -5.3915 0.2835 1.0837 O.2 1 noname -0.3030 10 C1 3.2594 -0.1384 2.6839 C.3 1 noname 0.0129 11 C2 2.3226 0.9631 2.0507 C.3 1 noname -0.0239 12 C3 1.1080 0.4059 1.2333 C.3 1 noname 0.0033 13 C4 4.0970 0.7802 3.6749 C.3 1 noname 0.1716 14 C5 0.1768 -0.4524 2.2091 C.3 1 noname 0.1521 15 C6 3.3336 2.0683 1.6548 C.3 1 noname -0.0194 16 C7 4.2638 2.1311 2.9045 C.3 1 noname 0.0987 17 C8 2.4114 -1.2708 3.3578 C.3 1 noname -0.0148 18 C9 1.0881 -1.6802 2.6396 C.3 1 noname 0.0902 19 C10 -1.3615 -0.6211 1.7157 C.3 1 noname 0.0470 20 C11 0.3768 1.5551 0.5328 C.3 1 noname -0.0114 21 C12 4.1063 -0.9409 1.6308 C.3 1 noname -0.0559 22 C13 -0.8634 1.1164 -0.2191 C.3 1 noname 0.1230 23 C14 -1.7907 0.4124 0.6892 C.2 1 noname -0.0050 24 C15 3.2796 2.5636 4.9717 C.3 1 noname 0.1646 25 C16 5.4181 0.1978 4.2881 C.2 1 noname 0.2268 26 C17 -1.5830 -2.0672 1.2099 C.3 1 noname -0.0490 27 C18 -2.3743 -0.5783 2.8007 C.2 1 noname -0.0375 28 C19 -3.0887 0.7606 0.5572 C.2 1 noname 0.0334 29 C20 4.1242 2.9442 6.1893 C.3 1 noname -0.0107 30 C21 1.8699 3.0881 5.2519 C.3 1 noname -0.0107 31 C22 6.6399 0.7952 4.0011 C.2 1 noname 0.1748 32 C23 -3.6508 -0.1780 2.6672 C.2 1 noname 0.0176 33 C24 -4.1829 0.2869 1.4027 C.2 1 noname 0.0668 34 H1 1.7947 1.5234 2.8173 H 1 noname 0.0314 35 H2 1.4875 -0.2028 0.4115 H 1 noname 0.0341 36 H3 2.8094 3.0175 1.5439 H 1 noname 0.0297 37 H4 3.9054 1.7529 0.7820 H 1 noname 0.0297 38 H5 5.2841 2.3423 2.5717 H 1 noname 0.0640 39 H6 2.1946 -0.9968 4.3903 H 1 noname 0.0301 40 H7 3.0375 -2.1570 3.4619 H 1 noname 0.0301 41 H8 0.5912 -2.3344 3.3522 H 1 noname 0.0634 42 H9 0.1072 2.3149 1.2664 H 1 noname 0.0303 43 H10 1.0662 2.0494 -0.1516 H 1 noname 0.0303 44 H11 4.7229 -1.6776 2.1458 H 1 noname 0.0237 45 H12 3.4365 -1.4490 0.9371 H 1 noname 0.0237 46 H13 4.7468 -0.2527 1.0793 H 1 noname 0.0237 47 H14 -0.5955 0.5574 -1.1446 H 1 noname 0.0709 48 H15 -2.6150 -2.1821 0.8784 H 1 noname 0.0244 49 H16 -1.3807 -2.7698 2.0183 H 1 noname 0.0244 50 H17 -0.9093 -2.2679 0.3769 H 1 noname 0.0244 51 H18 -2.0842 -0.8702 3.7011 H 1 noname 0.0587 52 H19 2.0070 -3.2665 1.8885 H 1 noname 0.2105 53 H20 -3.3182 1.3888 -0.1726 H 1 noname 0.0664 54 H21 4.1171 4.0272 6.3123 H 1 noname 0.0285 55 H22 3.7087 2.4746 7.0809 H 1 noname 0.0285 56 H23 5.1486 2.6020 6.0423 H 1 noname 0.0285 57 H24 1.9019 4.1714 5.3687 H 1 noname 0.0285 58 H25 1.2147 2.8317 4.4194 H 1 noname 0.0285 59 H26 1.4889 2.6350 6.1671 H 1 noname 0.0285 60 H27 -4.2458 -0.2016 3.4580 H 1 noname 0.0660 61 H28 8.5066 0.3033 3.3852 H 1 noname 0.2217 @BOND 1 14 1 1 2 22 2 1 3 3 13 1 4 3 24 1 5 4 16 1 6 4 24 1 7 18 5 1 8 5 52 1 9 6 25 2 10 7 31 1 11 7 61 1 12 8 31 2 13 9 33 2 14 10 11 1 15 10 13 1 16 10 17 1 17 10 21 1 18 11 12 1 19 11 15 1 20 11 34 1 21 12 14 1 22 12 20 1 23 12 35 1 24 13 16 1 25 13 25 1 26 14 18 1 27 14 19 1 28 15 16 1 29 15 36 1 30 15 37 1 31 16 38 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 41 1 36 19 23 1 37 19 26 1 38 19 27 1 39 20 22 1 40 20 42 1 41 20 43 1 42 21 44 1 43 21 45 1 44 21 46 1 45 22 23 1 46 22 47 1 47 23 28 2 48 24 29 1 49 24 30 1 50 25 31 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 32 2 55 27 51 1 56 28 33 1 57 28 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 32 33 1 65 32 60 1 @SUBSTRUCTURE 1 noname 1