@MOLECULE 71316829 84 90 1 SMALL USER_CHARGES @ATOM 1 F1 5.5329 0.3174 -4.5341 F 1 noname -0.1631 2 F2 -3.9534 1.7756 0.8426 F 1 noname -0.1631 3 O1 7.4065 -2.4312 0.8105 O.2 1 noname -0.2954 4 O2 0.7664 2.1190 -0.1550 O.3 1 noname -0.3243 5 O3 9.7959 1.3036 8.4175 O.2 1 noname -0.2888 6 N1 8.5873 1.2965 3.5635 N.3 1 noname -0.3028 7 N2 4.6703 -1.5143 -0.2358 N.3 1 noname -0.1238 8 N3 8.0415 0.7885 9.7665 N.3 1 noname 0.0441 9 N4 1.6959 1.1977 -0.0790 N.2 1 noname -0.1522 10 N5 5.9279 0.4203 8.8205 N.2 1 noname -0.2302 11 C1 8.5281 -0.3264 1.0865 C.3 1 noname 0.0248 12 C2 9.0755 -0.9335 2.4032 C.3 1 noname -0.0302 13 C3 7.8564 1.0934 1.1785 C.3 1 noname -0.0302 14 C4 1.9205 -1.2051 0.6675 C.3 1 noname 0.0672 15 C5 9.5567 0.1719 3.3450 C.3 1 noname -0.0011 16 C6 7.4539 1.4824 2.5699 C.3 1 noname -0.0011 17 C7 2.3187 -2.0223 -0.6012 C.3 1 noname -0.0314 18 C8 3.0894 -0.8976 1.6595 C.3 1 noname -0.0314 19 C9 3.7606 -2.5844 -0.5666 C.3 1 noname 0.0037 20 C10 4.5217 -0.8562 1.0468 C.3 1 noname 0.0037 21 C11 7.8886 1.1384 4.8323 C.3 1 noname 0.0025 22 C12 7.6171 -1.2944 0.3350 C.2 1 noname 0.0956 23 C13 5.5946 -1.0786 -1.1674 C.2 1 noname 0.0233 24 C14 6.9913 -1.0131 -0.9370 C.2 1 noname -0.0318 25 C15 1.1699 0.0337 0.3502 C.2 1 noname 0.0781 26 C16 8.6009 1.2296 6.1457 C.3 1 noname -0.0083 27 C17 7.7935 0.9636 7.3793 C.2 1 noname 0.0734 28 C18 5.1252 -0.6097 -2.4164 C.2 1 noname -0.0050 29 C19 -0.1911 0.2360 0.5249 C.2 1 noname 0.0456 30 C20 7.8612 -0.4784 -1.9046 C.2 1 noname -0.0051 31 C21 8.9126 0.7533 10.9181 C.3 1 noname 0.0123 32 C22 8.5767 1.0404 8.5440 C.2 1 noname 0.0599 33 C23 6.7271 0.4432 9.9091 C.2 1 noname -0.0138 34 C24 8.7373 -0.6456 11.5328 C.3 1 noname -0.0390 35 C25 6.1886 -0.0315 11.1906 C.3 1 noname 0.0008 36 C26 7.2503 -0.8953 11.9388 C.3 1 noname -0.0455 37 C27 6.4010 0.6740 7.5668 C.2 1 noname 0.0468 38 C28 -0.4092 1.5681 0.2188 C.2 1 noname 0.0840 39 C29 5.9940 -0.0889 -3.3852 C.2 1 noname 0.0376 40 C30 7.3676 -0.0106 -3.1273 C.2 1 noname -0.0278 41 C31 -1.2276 -0.6174 0.9286 C.2 1 noname -0.0023 42 C32 5.2769 0.5926 6.6131 C.3 1 noname -0.0217 43 C33 -1.6923 2.1267 0.3268 C.2 1 noname 0.0631 44 C34 -2.5215 -0.0730 1.0279 C.2 1 noname 0.0067 45 C35 -2.7488 1.2898 0.7349 C.2 1 noname 0.0451 46 H1 9.3920 -0.1416 0.4559 H 1 noname 0.0387 47 H2 8.3132 -1.5226 2.9208 H 1 noname 0.0287 48 H3 9.9112 -1.5984 2.1712 H 1 noname 0.0287 49 H4 6.9520 1.1768 0.5645 H 1 noname 0.0287 50 H5 8.5351 1.8723 0.8244 H 1 noname 0.0287 51 H6 1.2432 -1.8597 1.2218 H 1 noname 0.0370 52 H7 6.5437 0.9046 2.7958 H 1 noname 0.0430 53 H8 7.1529 2.5378 2.5981 H 1 noname 0.0430 54 H9 9.8628 -0.3468 4.2613 H 1 noname 0.0430 55 H10 10.4561 0.6147 2.9422 H 1 noname 0.0430 56 H11 1.6136 -2.8482 -0.7451 H 1 noname 0.0286 57 H12 2.2335 -1.3906 -1.4834 H 1 noname 0.0286 58 H13 2.9028 0.0397 2.1972 H 1 noname 0.0286 59 H14 3.0790 -1.6734 2.4312 H 1 noname 0.0286 60 H15 3.8281 -3.3946 0.1657 H 1 noname 0.0434 61 H16 3.9769 -3.0332 -1.5428 H 1 noname 0.0434 62 H17 4.8150 0.1919 0.9667 H 1 noname 0.0434 63 H18 5.1935 -1.3237 1.7711 H 1 noname 0.0434 64 H19 7.1506 1.9360 4.9544 H 1 noname 0.0434 65 H20 7.5002 0.1283 4.7568 H 1 noname 0.0434 66 H21 8.9974 2.2411 6.2224 H 1 noname 0.0331 67 H22 9.4150 0.5155 6.1670 H 1 noname 0.0331 68 H23 4.1315 -0.6419 -2.6332 H 1 noname 0.0670 69 H24 8.8717 -0.4025 -1.7493 H 1 noname 0.0631 70 H25 8.6779 1.5652 11.6065 H 1 noname 0.0440 71 H26 9.9738 0.8859 10.6896 H 1 noname 0.0440 72 H27 9.0496 -1.3904 10.7886 H 1 noname 0.0280 73 H28 9.3986 -0.7318 12.3923 H 1 noname 0.0280 74 H29 5.2727 -0.6145 11.0527 H 1 noname 0.0342 75 H30 5.9384 0.8294 11.8161 H 1 noname 0.0342 76 H31 7.0233 -1.9524 11.7971 H 1 noname 0.0271 77 H32 7.1531 -0.6819 13.0015 H 1 noname 0.0271 78 H33 8.0090 0.3690 -3.8246 H 1 noname 0.0653 79 H34 -1.0630 -1.6032 1.1415 H 1 noname 0.0631 80 H35 5.5809 0.5134 5.5781 H 1 noname 0.0296 81 H36 4.6421 -0.2550 6.8713 H 1 noname 0.0296 82 H37 4.6382 1.4620 6.7686 H 1 noname 0.0296 83 H38 -1.8454 3.1124 0.1144 H 1 noname 0.0682 84 H39 -3.2938 -0.6733 1.3151 H 1 noname 0.0653 @BOND 1 1 39 1 2 2 45 1 3 3 22 2 4 4 9 1 5 4 38 1 6 5 32 2 7 6 15 1 8 6 16 1 9 6 21 1 10 7 19 1 11 7 20 1 12 7 23 1 13 8 31 1 14 8 32 1 15 8 33 1 16 9 25 2 17 10 33 2 18 10 37 1 19 11 12 1 20 11 13 1 21 11 22 1 22 11 46 1 23 12 15 1 24 12 47 1 25 12 48 1 26 13 16 1 27 13 49 1 28 13 50 1 29 14 17 1 30 14 18 1 31 14 25 1 32 14 51 1 33 15 54 1 34 15 55 1 35 16 52 1 36 16 53 1 37 17 19 1 38 17 56 1 39 17 57 1 40 18 20 1 41 18 58 1 42 18 59 1 43 19 60 1 44 19 61 1 45 20 62 1 46 20 63 1 47 21 26 1 48 21 64 1 49 21 65 1 50 22 24 1 51 23 24 2 52 23 28 1 53 24 30 1 54 25 29 1 55 26 27 1 56 26 66 1 57 26 67 1 58 27 32 1 59 27 37 2 60 28 39 2 61 28 68 1 62 29 38 2 63 29 41 1 64 30 40 2 65 30 69 1 66 31 34 1 67 31 70 1 68 31 71 1 69 33 35 1 70 34 36 1 71 34 72 1 72 34 73 1 73 35 36 1 74 35 74 1 75 35 75 1 76 36 76 1 77 36 77 1 78 37 42 1 79 38 43 1 80 39 40 1 81 40 78 1 82 41 44 2 83 41 79 1 84 42 80 1 85 42 81 1 86 42 82 1 87 43 45 2 88 43 83 1 89 44 45 1 90 44 84 1 @SUBSTRUCTURE 1 noname 1