@MOLECULE 71587699 67 70 1 SMALL USER_CHARGES @ATOM 1 F1 1.3681 -1.9250 -1.5845 F 1 noname -0.2392 2 O1 3.8146 -4.6566 -2.0966 O.3 1 noname -0.3810 3 O2 1.6528 -2.2136 2.0287 O.3 1 noname -0.2032 4 O3 5.5101 -5.1584 -0.0510 O.2 1 noname -0.2776 5 O4 5.4021 -8.0906 0.7241 O.3 1 noname -0.2023 6 O5 -3.2623 1.1048 -2.3787 O.2 1 noname -0.3034 7 O6 1.9035 -2.0112 4.2615 O.2 1 noname -0.2549 8 O7 5.7351 -9.9024 1.9588 O.2 1 noname -0.2548 9 C1 2.4974 -4.6875 -0.0489 C.3 1 noname 0.0096 10 C2 1.1912 -4.5667 -0.9275 C.3 1 noname -0.0263 11 C3 0.1423 -3.5981 -0.2878 C.3 1 noname 0.0005 12 C4 0.7379 -2.1224 -0.3542 C.3 1 noname 0.1528 13 C5 3.3723 -5.5691 -1.0448 C.3 1 noname 0.1334 14 C6 0.8750 -5.9980 -1.3574 C.3 1 noname -0.0436 15 C7 3.0626 -3.2423 0.3079 C.3 1 noname -0.0140 16 C8 2.2833 -6.5431 -1.7630 C.3 1 noname -0.0071 17 C9 1.9840 -2.1387 0.6254 C.3 1 noname 0.1033 18 C10 -0.3420 -0.9047 -0.2597 C.3 1 noname 0.0442 19 C11 -1.3056 -3.6934 -0.8248 C.3 1 noname -0.0432 20 C12 2.2791 -5.4360 1.3369 C.3 1 noname -0.0561 21 C13 -2.1573 -2.7234 0.0421 C.3 1 noname -0.0302 22 C14 -1.7703 -1.3954 -0.4246 C.2 1 noname -0.0275 23 C15 4.6947 -6.0179 -0.4573 C.2 1 noname 0.1750 24 C16 2.1565 -8.0877 -1.5903 C.3 1 noname -0.0593 25 C17 -0.2326 -0.0816 1.0707 C.3 1 noname -0.0491 26 C18 -0.0769 0.1740 -1.2776 C.2 1 noname -0.0376 27 C19 -2.6946 -0.7115 -1.1435 C.2 1 noname 0.0223 28 C20 5.2611 -7.3681 -0.4963 C.3 1 noname 0.1179 29 C21 -1.0335 0.7820 -2.0031 C.2 1 noname 0.0172 30 C22 -2.3557 0.4295 -1.8387 C.2 1 noname 0.0644 31 C23 2.3726 -1.7873 3.1257 C.2 1 noname 0.1401 32 C24 3.6377 -1.0489 3.0972 C.3 1 noname 0.0220 33 C25 5.5964 -9.4520 0.8086 C.2 1 noname 0.1405 34 C26 5.5981 -10.4577 -0.2680 C.3 1 noname 0.0220 35 H1 1.4171 -4.1354 -1.9085 H 1 noname 0.0313 36 H2 0.0410 -3.9004 0.7584 H 1 noname 0.0340 37 H3 0.1764 -6.0354 -2.1977 H 1 noname 0.0273 38 H4 0.4123 -6.5309 -0.5239 H 1 noname 0.0273 39 H5 3.7010 -2.8619 -0.4890 H 1 noname 0.0301 40 H6 3.7434 -3.3311 1.1611 H 1 noname 0.0301 41 H7 2.3900 -6.4014 -2.8477 H 1 noname 0.0334 42 H8 2.4559 -1.1803 0.4612 H 1 noname 0.0644 43 H9 -1.6933 -4.7067 -0.7227 H 1 noname 0.0274 44 H10 -1.3360 -3.4406 -1.8949 H 1 noname 0.0274 45 H11 3.2120 -5.4921 1.9013 H 1 noname 0.0237 46 H12 1.5753 -4.9070 1.9730 H 1 noname 0.0237 47 H13 1.9173 -6.4593 1.2261 H 1 noname 0.0237 48 H14 -3.2067 -2.9908 -0.0881 H 1 noname 0.0313 49 H15 -1.9630 -2.8098 1.1138 H 1 noname 0.0313 50 H16 1.2226 -8.4786 -1.9940 H 1 noname 0.0234 51 H17 2.2069 -8.3389 -0.5397 H 1 noname 0.0234 52 H18 2.9354 -8.6187 -2.1256 H 1 noname 0.0234 53 H19 -0.9598 0.7352 1.1109 H 1 noname 0.0244 54 H20 -0.3994 -0.7076 1.9407 H 1 noname 0.0244 55 H21 0.7562 0.3780 1.1665 H 1 noname 0.0244 56 H22 4.3729 -5.1828 -2.7030 H 1 noname 0.2115 57 H23 0.8598 0.4932 -1.4276 H 1 noname 0.0587 58 H24 -3.6372 -1.0284 -1.2595 H 1 noname 0.0663 59 H25 4.6449 -7.9770 -1.0994 H 1 noname 0.0657 60 H26 6.2677 -7.3237 -0.9123 H 1 noname 0.0657 61 H27 -0.8098 1.5023 -2.6596 H 1 noname 0.0660 62 H28 3.4953 -0.1044 2.5721 H 1 noname 0.0336 63 H29 3.9662 -0.8514 4.1176 H 1 noname 0.0336 64 H30 4.3927 -1.6416 2.5807 H 1 noname 0.0336 65 H31 4.6303 -10.4547 -0.7696 H 1 noname 0.0336 66 H32 5.7841 -11.4442 0.1567 H 1 noname 0.0336 67 H33 6.3810 -10.2184 -0.9876 H 1 noname 0.0336 @BOND 1 12 1 1 2 13 2 1 3 2 56 1 4 17 3 1 5 3 31 1 6 4 23 2 7 5 28 1 8 5 33 1 9 6 30 2 10 7 31 2 11 8 33 2 12 9 10 1 13 9 13 1 14 9 15 1 15 9 20 1 16 10 11 1 17 10 14 1 18 10 35 1 19 11 12 1 20 11 19 1 21 11 36 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 23 1 26 14 16 1 27 14 37 1 28 14 38 1 29 15 17 1 30 15 39 1 31 15 40 1 32 16 24 1 33 16 41 1 34 17 42 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 43 1 40 19 44 1 41 20 45 1 42 20 46 1 43 20 47 1 44 21 22 1 45 21 48 1 46 21 49 1 47 22 27 2 48 23 28 1 49 24 50 1 50 24 51 1 51 24 52 1 52 25 53 1 53 25 54 1 54 25 55 1 55 26 29 2 56 26 57 1 57 27 30 1 58 27 58 1 59 28 59 1 60 28 60 1 61 29 30 1 62 29 61 1 63 31 32 1 64 32 62 1 65 32 63 1 66 32 64 1 67 33 34 1 68 34 65 1 69 34 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1