@MOLECULE 71587726 45 46 1 SMALL USER_CHARGES @ATOM 1 F1 0.0811 -2.4023 2.2647 F 1 noname -0.1472 2 F2 0.9656 1.2113 -0.6983 F 1 noname -0.1472 3 F3 2.0515 2.5571 1.3422 F 1 noname -0.1472 4 F4 1.1879 -0.9770 4.2515 F 1 noname -0.1472 5 O1 -1.4863 -1.1691 -0.6206 O.3 1 noname -0.2023 6 O2 -1.8622 -3.2206 -1.5394 O.2 1 noname -0.2523 7 O3 1.4481 2.7728 4.0940 O.3 1 noname -0.3796 8 C1 -4.6824 -2.9600 -1.3221 C.3 1 noname -0.0155 9 C2 -4.4216 -2.3176 -2.6844 C.3 1 noname -0.0047 10 C3 -3.7167 -1.7627 -1.4229 C.3 1 noname 0.0576 11 C4 -6.0323 -2.4824 -0.7831 C.3 1 noname -0.0585 12 C5 -4.0605 -4.3353 -1.0717 C.3 1 noname -0.0585 13 C6 -3.8397 -3.2366 -3.6271 C.2 1 noname -0.0867 14 C7 -2.3085 -2.1018 -1.1804 C.2 1 noname 0.1435 15 C8 -2.7905 -2.8509 -4.3590 C.2 1 noname -0.0888 16 C9 -0.0832 -1.3988 -0.4188 C.3 1 noname 0.0874 17 C10 -2.2547 -1.5344 -4.2023 C.3 1 noname -0.0470 18 C11 0.5027 -0.6649 0.6924 C.2 1 noname 0.0889 19 C12 0.5739 -1.2251 1.9959 C.2 1 noname 0.0948 20 C13 1.0264 0.6338 0.4719 C.2 1 noname 0.0948 21 C14 1.5839 1.3606 1.5385 C.2 1 noname 0.0947 22 C15 1.1345 -0.4833 3.0521 C.2 1 noname 0.0947 23 C16 1.6265 0.8037 2.8208 C.2 1 noname 0.0887 24 C17 2.1895 1.5733 3.9263 C.3 1 noname 0.0773 25 C18 1.9957 3.5213 5.1692 C.3 1 noname 0.0360 26 H1 -5.3546 -1.8834 -2.9968 H 1 noname 0.0360 27 H2 -4.1161 -0.7959 -1.0613 H 1 noname 0.0421 28 H3 -4.3227 -4.6756 -0.0699 H 1 noname 0.0236 29 H4 -4.4396 -5.0448 -1.8072 H 1 noname 0.0236 30 H5 -2.9763 -4.2653 -1.1595 H 1 noname 0.0236 31 H6 -6.2183 -2.9405 0.1883 H 1 noname 0.0236 32 H7 -6.8225 -2.7689 -1.4771 H 1 noname 0.0236 33 H8 -6.0179 -1.3978 -0.6766 H 1 noname 0.0236 34 H9 -4.2139 -4.1471 -3.7324 H 1 noname 0.0575 35 H10 -2.3841 -3.4766 -5.0097 H 1 noname 0.0569 36 H11 0.0946 -2.4657 -0.2836 H 1 noname 0.0626 37 H12 0.3790 -1.0673 -1.3486 H 1 noname 0.0626 38 H13 -2.3145 -1.0024 -5.1517 H 1 noname 0.0273 39 H14 -2.8280 -0.9963 -3.4474 H 1 noname 0.0273 40 H15 -1.2130 -1.6012 -3.8882 H 1 noname 0.0273 41 H16 2.1392 0.9841 4.8420 H 1 noname 0.0619 42 H17 3.2293 1.8165 3.7074 H 1 noname 0.0619 43 H18 1.4266 4.4420 5.2979 H 1 noname 0.0529 44 H19 1.9454 2.9321 6.0849 H 1 noname 0.0529 45 H20 3.0354 3.7645 4.9503 H 1 noname 0.0529 @BOND 1 1 19 1 2 2 20 1 3 3 21 1 4 4 22 1 5 5 14 1 6 5 16 1 7 6 14 2 8 7 24 1 9 7 25 1 10 8 9 1 11 8 10 1 12 8 11 1 13 8 12 1 14 9 10 1 15 9 13 1 16 9 26 1 17 10 14 1 18 10 27 1 19 11 31 1 20 11 32 1 21 11 33 1 22 12 28 1 23 12 29 1 24 12 30 1 25 13 15 2 26 13 34 1 27 15 17 1 28 15 35 1 29 16 18 1 30 16 36 1 31 16 37 1 32 17 38 1 33 17 39 1 34 17 40 1 35 18 19 2 36 18 20 1 37 19 22 1 38 20 21 2 39 21 23 1 40 22 23 2 41 23 24 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 @SUBSTRUCTURE 1 noname 1