@MOLECULE 73425518 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 -3.2102 -6.7442 -2.5448 S.3 1 noname 0.0037 2 F1 2.5835 -2.3667 -1.4184 F 1 noname -0.2392 3 F2 -2.1923 -8.8331 -3.7680 F 1 noname -0.2386 4 O1 -0.5956 -4.8542 -2.9063 O.3 1 noname -0.1855 5 O2 2.9864 -5.1019 1.0037 O.3 1 noname -0.3896 6 O3 1.9411 -0.9905 2.9272 O.3 1 noname -0.3886 7 O4 -1.3803 -7.4568 -0.9465 O.2 1 noname -0.2688 8 O5 0.1799 -6.9061 -3.5381 O.2 1 noname -0.2427 9 O6 6.3412 1.1531 0.5439 O.2 1 noname -0.3031 10 O7 2.0134 -5.9181 -5.2782 O.3 1 noname -0.3255 11 C1 0.1370 -4.8204 -0.5463 C.3 1 noname 0.0114 12 C2 0.0570 -3.2504 -0.4406 C.3 1 noname -0.0261 13 C3 1.1495 -2.5775 0.4800 C.3 1 noname 0.0029 14 C4 2.6155 -2.8699 -0.1214 C.3 1 noname 0.1521 15 C5 -1.0828 -5.1127 -1.5570 C.3 1 noname 0.1549 16 C6 -1.4385 -2.9847 -0.1794 C.3 1 noname -0.0435 17 C7 1.6152 -5.2027 -0.9678 C.3 1 noname -0.0148 18 C8 -2.1430 -4.0101 -1.1102 C.3 1 noname -0.0054 19 C9 2.7774 -4.4360 -0.2437 C.3 1 noname 0.0902 20 C10 3.8014 -2.0414 0.6133 C.3 1 noname 0.0467 21 C11 0.8218 -1.0428 0.7418 C.3 1 noname -0.0167 22 C12 -0.1118 -5.5694 0.8322 C.3 1 noname -0.0560 23 C13 2.0264 -0.4673 1.6108 C.3 1 noname 0.0769 24 C14 3.4042 -0.6761 1.0804 C.2 1 noname -0.0086 25 C15 -2.9018 -3.2502 -2.2351 C.3 1 noname -0.0592 26 C16 -1.7704 -6.4553 -1.5762 C.2 1 noname 0.1549 27 C17 4.3319 -2.7549 1.9018 C.3 1 noname -0.0490 28 C18 5.0038 -1.9800 -0.2584 C.2 1 noname -0.0375 29 C19 4.2575 0.3769 1.0227 C.2 1 noname 0.0316 30 C20 5.8079 -0.9069 -0.3096 C.2 1 noname 0.0175 31 C21 0.1430 -5.6789 -3.7422 C.2 1 noname 0.1307 32 C22 5.5008 0.2290 0.4276 C.2 1 noname 0.0664 33 C23 -3.2899 -8.4988 -3.0136 C.3 1 noname 0.1423 34 C24 1.0265 -5.1705 -4.7144 C.2 1 noname 0.0905 35 C25 1.1172 -3.8779 -5.1965 C.2 1 noname 0.0473 36 C26 2.1627 -3.8522 -6.1064 C.2 1 noname 0.0162 37 C27 2.7023 -5.1300 -6.1339 C.2 1 noname 0.0640 38 H1 0.2244 -2.8216 -1.4352 H 1 noname 0.0313 39 H2 1.0895 -3.0445 1.4622 H 1 noname 0.0341 40 H3 -1.7057 -3.1739 0.8663 H 1 noname 0.0273 41 H4 -1.7122 -1.9491 -0.4100 H 1 noname 0.0273 42 H5 1.7984 -5.0125 -2.0146 H 1 noname 0.0301 43 H6 1.7750 -6.2765 -0.8246 H 1 noname 0.0301 44 H7 -2.9201 -4.4997 -0.5043 H 1 noname 0.0335 45 H8 3.6924 -4.6300 -0.7968 H 1 noname 0.0634 46 H9 -0.1414 -0.8717 1.2281 H 1 noname 0.0300 47 H10 0.8667 -0.5207 -0.2266 H 1 noname 0.0300 48 H11 0.0367 -6.6543 0.7256 H 1 noname 0.0237 49 H12 -1.1225 -5.3863 1.2397 H 1 noname 0.0237 50 H13 0.5698 -5.2966 1.6135 H 1 noname 0.0237 51 H14 1.8050 0.5856 1.7374 H 1 noname 0.0648 52 H15 -3.6119 -2.5611 -1.7739 H 1 noname 0.0234 53 H16 -3.4697 -3.9241 -2.8753 H 1 noname 0.0234 54 H17 -2.2061 -2.6707 -2.8455 H 1 noname 0.0234 55 H18 5.1300 -2.1815 2.3714 H 1 noname 0.0244 56 H19 3.5378 -2.8999 2.6347 H 1 noname 0.0244 57 H20 4.7681 -3.7227 1.6766 H 1 noname 0.0244 58 H21 5.2508 -2.7679 -0.7924 H 1 noname 0.0587 59 H22 2.2632 -4.7796 1.5887 H 1 noname 0.2105 60 H23 3.9974 1.2753 1.3663 H 1 noname 0.0664 61 H24 1.0880 -0.7248 3.3297 H 1 noname 0.2108 62 H25 6.6227 -0.9295 -0.8644 H 1 noname 0.0660 63 H26 -4.1964 -8.6797 -3.5911 H 1 noname 0.0748 64 H27 -3.2697 -9.1138 -2.1140 H 1 noname 0.0748 65 H28 0.5271 -3.0914 -4.9500 H 1 noname 0.0653 66 H29 2.4783 -3.0487 -6.6611 H 1 noname 0.0644 67 H30 3.4907 -5.4298 -6.7134 H 1 noname 0.0900 @BOND 1 1 26 1 2 1 33 1 3 14 2 1 4 3 33 1 5 15 4 1 6 4 31 1 7 19 5 1 8 5 59 1 9 23 6 1 10 6 61 1 11 7 26 2 12 8 31 2 13 9 32 2 14 10 34 1 15 10 37 1 16 11 12 1 17 11 15 1 18 11 17 1 19 11 22 1 20 12 13 1 21 12 16 1 22 12 38 1 23 13 14 1 24 13 21 1 25 13 39 1 26 14 19 1 27 14 20 1 28 15 18 1 29 15 26 1 30 16 18 1 31 16 40 1 32 16 41 1 33 17 19 1 34 17 42 1 35 17 43 1 36 18 25 1 37 18 44 1 38 19 45 1 39 20 24 1 40 20 27 1 41 20 28 1 42 21 23 1 43 21 46 1 44 21 47 1 45 22 48 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 24 29 2 51 25 52 1 52 25 53 1 53 25 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 30 2 58 28 58 1 59 29 32 1 60 29 60 1 61 30 32 1 62 30 62 1 63 31 34 1 64 33 63 1 65 33 64 1 66 34 35 2 67 35 36 1 68 35 65 1 69 36 37 2 70 36 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1