@MOLECULE 91617935 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 0.1194 0.3033 3.4217 F 1 noname -0.2392 2 F2 -1.1470 2.4522 -0.6242 F 1 noname -0.2424 3 O1 3.4614 1.0265 4.7872 O.3 1 noname -0.3327 4 O2 4.0118 3.0918 3.7704 O.3 1 noname -0.3436 5 O3 1.3996 -2.5361 1.5429 O.3 1 noname -0.3896 6 O4 5.3992 -0.9501 4.9349 O.2 1 noname -0.2767 7 O5 7.1768 1.6146 3.2157 O.3 1 noname -0.2023 8 O6 -5.1851 0.5648 1.1652 O.2 1 noname -0.3016 9 O7 8.6839 3.0414 2.3408 O.2 1 noname -0.2548 10 C1 3.3282 -0.2419 2.6648 C.3 1 noname 0.0124 11 C2 2.4167 0.8877 2.0633 C.3 1 noname -0.0239 12 C3 1.1899 0.4055 1.2250 C.3 1 noname 0.0033 13 C4 4.2416 0.6818 3.6013 C.3 1 noname 0.1637 14 C5 0.2320 -0.3960 2.2181 C.3 1 noname 0.1521 15 C6 4.3157 2.0552 2.8243 C.3 1 noname 0.0982 16 C7 3.3578 2.0059 1.6030 C.3 1 noname -0.0194 17 C8 2.4593 -1.3337 3.3656 C.3 1 noname -0.0148 18 C9 1.0988 -1.6796 2.6508 C.3 1 noname 0.0902 19 C10 -1.3218 -0.5269 1.7288 C.3 1 noname 0.0472 20 C11 0.4940 1.6020 0.5517 C.3 1 noname -0.0114 21 C12 4.1681 -1.0490 1.6133 C.3 1 noname -0.0559 22 C13 -0.7750 1.2015 -0.1811 C.3 1 noname 0.1230 23 C14 5.5006 0.0436 4.1775 C.2 1 noname 0.1770 24 C15 3.5309 2.4407 4.9662 C.3 1 noname 0.1645 25 C16 -1.7371 0.5166 0.7019 C.2 1 noname -0.0047 26 C17 -1.5833 -1.9405 1.1282 C.3 1 noname -0.0490 27 C18 -2.3086 -0.4831 2.8653 C.2 1 noname -0.0321 28 C19 6.9131 0.4805 3.9966 C.3 1 noname 0.1180 29 C20 -3.0390 0.8912 0.5901 C.2 1 noname 0.0347 30 C21 2.1424 2.9793 5.3169 C.3 1 noname -0.0107 31 C22 4.5554 2.7078 6.0708 C.3 1 noname -0.0107 32 C23 -3.5827 -0.0243 2.7454 C.2 1 noname 0.0233 33 C24 -3.9841 0.4576 1.4976 C.2 1 noname 0.0699 34 C25 -4.4901 0.0048 3.8867 C.3 1 noname -0.0362 35 C26 8.4488 2.0302 3.0370 C.2 1 noname 0.1405 36 C27 9.5497 1.2987 3.6570 C.3 1 noname 0.0220 37 H1 1.9300 1.4762 2.8465 H 1 noname 0.0314 38 H2 1.5352 -0.2374 0.4085 H 1 noname 0.0341 39 H3 5.2602 2.2826 2.3290 H 1 noname 0.0640 40 H4 2.8042 2.9426 1.5375 H 1 noname 0.0297 41 H5 3.8968 1.7088 0.7035 H 1 noname 0.0297 42 H6 2.2632 -1.0361 4.3956 H 1 noname 0.0301 43 H7 3.0485 -2.2449 3.4687 H 1 noname 0.0301 44 H8 0.5439 -2.2963 3.3595 H 1 noname 0.0634 45 H9 0.2572 2.3548 1.3036 H 1 noname 0.0303 46 H10 1.1863 2.0791 -0.1420 H 1 noname 0.0303 47 H11 4.7635 -1.8043 2.1264 H 1 noname 0.0237 48 H12 3.4954 -1.5348 0.9066 H 1 noname 0.0237 49 H13 4.8290 -0.3683 1.0766 H 1 noname 0.0237 50 H14 -0.5487 0.5961 -1.0590 H 1 noname 0.0709 51 H15 -2.6224 -2.0122 0.8068 H 1 noname 0.0244 52 H16 -1.3838 -2.6993 1.8848 H 1 noname 0.0244 53 H17 -0.9267 -2.0989 0.2727 H 1 noname 0.0244 54 H18 -1.9925 -0.8021 3.7546 H 1 noname 0.0590 55 H19 1.9269 -3.3009 1.8551 H 1 noname 0.2105 56 H20 7.3863 0.5929 4.9721 H 1 noname 0.0657 57 H21 7.4756 -0.3651 3.6008 H 1 noname 0.0657 58 H22 -3.3483 1.5367 -0.1058 H 1 noname 0.0664 59 H23 2.1955 4.0593 5.4536 H 1 noname 0.0285 60 H24 1.4486 2.7490 4.5083 H 1 noname 0.0285 61 H25 1.7940 2.5130 6.2384 H 1 noname 0.0285 62 H26 4.6377 3.7818 6.2380 H 1 noname 0.0285 63 H27 4.2330 2.2205 6.9909 H 1 noname 0.0285 64 H28 5.5253 2.3115 5.7703 H 1 noname 0.0285 65 H29 -4.6244 -1.0067 4.2700 H 1 noname 0.0281 66 H30 -5.4543 0.4058 3.5741 H 1 noname 0.0281 67 H31 -4.0700 0.6370 4.6689 H 1 noname 0.0281 68 H32 10.0928 1.9617 4.3305 H 1 noname 0.0336 69 H33 9.1530 0.4540 4.2204 H 1 noname 0.0336 70 H34 10.2252 0.9342 2.8831 H 1 noname 0.0336 @BOND 1 14 1 1 2 22 2 1 3 3 13 1 4 3 24 1 5 4 15 1 6 4 24 1 7 18 5 1 8 5 55 1 9 6 23 2 10 7 28 1 11 7 35 1 12 8 33 2 13 9 35 2 14 10 11 1 15 10 13 1 16 10 17 1 17 10 21 1 18 11 12 1 19 11 16 1 20 11 37 1 21 12 14 1 22 12 20 1 23 12 38 1 24 13 15 1 25 13 23 1 26 14 18 1 27 14 19 1 28 15 16 1 29 15 39 1 30 16 40 1 31 16 41 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 44 1 36 19 25 1 37 19 26 1 38 19 27 1 39 20 22 1 40 20 45 1 41 20 46 1 42 21 47 1 43 21 48 1 44 21 49 1 45 22 25 1 46 22 50 1 47 23 28 1 48 24 30 1 49 24 31 1 50 25 29 2 51 26 51 1 52 26 52 1 53 26 53 1 54 27 32 2 55 27 54 1 56 28 56 1 57 28 57 1 58 29 33 1 59 29 58 1 60 30 59 1 61 30 60 1 62 30 61 1 63 31 62 1 64 31 63 1 65 31 64 1 66 32 33 1 67 32 34 1 68 34 65 1 69 34 66 1 70 34 67 1 71 35 36 1 72 36 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1