@MOLECULE 67311433 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 -3.4622 0.0740 2.3337 F 1 noname -0.1619 2 F2 -6.0372 -2.8804 3.3363 F 1 noname -0.1684 3 O1 -2.0126 -0.0382 -2.2158 O.3 1 noname -0.2697 4 O2 -0.5648 3.8623 2.1630 O.2 1 noname -0.2888 5 O3 1.5945 6.0463 -0.5710 O.3 1 noname -0.2151 6 O4 0.4142 6.3168 1.2715 O.2 1 noname -0.2535 7 N1 -0.7581 2.7207 -1.6935 N.3 1 noname 0.0534 8 N2 -3.8425 -0.9822 -0.2382 N.3 1 noname -0.1008 9 N3 -3.6964 -4.5096 3.7949 N.3 1 noname -0.3246 10 C1 -0.6435 2.3583 -3.1082 C.3 1 noname -0.0154 11 C2 0.6337 1.5203 -3.3914 C.3 1 noname -0.0457 12 C3 0.4896 2.8844 -4.0222 C.3 1 noname -0.0457 13 C4 -1.4714 1.9361 -0.7817 C.2 1 noname 0.0209 14 C5 -0.1686 3.9142 -1.3065 C.2 1 noname 0.0002 15 C6 -1.4126 2.3828 0.5755 C.2 1 noname -0.0226 16 C7 -2.2056 0.7044 -1.0561 C.2 1 noname 0.0172 17 C8 -2.9977 0.0981 -0.0266 C.2 1 noname 0.0616 18 C9 -4.9572 -0.8657 -1.1611 C.3 1 noname 0.0039 19 C10 -0.0544 4.3626 0.0105 C.2 1 noname 0.1017 20 C11 -3.7315 -2.2063 0.5419 C.3 1 noname 0.0272 21 C12 -6.3091 -1.4796 -0.7090 C.3 1 noname -0.0361 22 C13 -0.6652 3.5278 0.9640 C.2 1 noname 0.0974 23 C14 -6.2600 -2.1388 0.7018 C.3 1 noname -0.0266 24 C15 -2.0673 1.6796 1.5873 C.2 1 noname 0.0203 25 C16 -4.9564 -2.4104 1.3601 C.2 1 noname 0.0198 26 C17 -2.8825 0.6003 1.2923 C.2 1 noname 0.0204 27 C18 -4.9464 -2.7893 2.6577 C.2 1 noname 0.0294 28 C19 0.6419 5.5862 0.2873 C.2 1 noname 0.1174 29 C20 -2.8924 0.2166 -3.3272 C.3 1 noname 0.0424 30 C21 -3.7680 -3.0875 3.4559 C.3 1 noname 0.0451 31 H1 -1.3549 1.5963 -3.4265 H 1 noname 0.0352 32 H2 0.1958 2.7729 -5.0659 H 1 noname 0.0273 33 H3 1.1817 3.6303 -3.6315 H 1 noname 0.0273 34 H4 0.4077 0.7522 -4.1311 H 1 noname 0.0273 35 H5 1.3533 1.4245 -2.5783 H 1 noname 0.0273 36 H6 0.2299 4.5331 -2.0124 H 1 noname 0.0635 37 H7 -5.1036 0.1820 -1.4236 H 1 noname 0.0435 38 H8 -4.6828 -1.3572 -2.0945 H 1 noname 0.0435 39 H9 -3.5978 -3.0543 -0.1298 H 1 noname 0.0482 40 H10 -2.8741 -2.1964 1.2149 H 1 noname 0.0482 41 H11 -7.0807 -0.7098 -0.7238 H 1 noname 0.0283 42 H12 -6.5682 -2.2318 -1.4541 H 1 noname 0.0283 43 H13 -6.9032 -1.5837 1.3848 H 1 noname 0.0314 44 H14 -6.8026 -3.0832 0.6607 H 1 noname 0.0314 45 H15 -1.9501 1.9524 2.5575 H 1 noname 0.0661 46 H16 -3.7901 -2.4964 4.3714 H 1 noname 0.0500 47 H17 -2.8783 -2.8899 2.8579 H 1 noname 0.0500 48 H18 -2.6242 -0.4341 -4.1596 H 1 noname 0.0535 49 H19 -3.9218 0.0187 -3.0284 H 1 noname 0.0535 50 H20 -2.7971 1.2579 -3.6347 H 1 noname 0.0535 51 H21 2.1052 6.8778 -0.4268 H 1 noname 0.2216 52 H22 -2.8593 -4.6848 4.3544 H 1 noname 0.1188 53 H23 -4.5256 -4.7743 4.3305 H 1 noname 0.1188 @BOND 1 1 26 1 2 2 27 1 3 3 16 1 4 3 29 1 5 4 22 2 6 5 28 1 7 5 51 1 8 6 28 2 9 7 10 1 10 7 13 1 11 7 14 1 12 8 17 1 13 8 18 1 14 8 20 1 15 9 30 1 16 9 52 1 17 9 53 1 18 10 11 1 19 10 12 1 20 10 31 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 32 1 25 12 33 1 26 13 15 1 27 13 16 2 28 14 19 2 29 14 36 1 30 15 22 1 31 15 24 2 32 16 17 1 33 17 26 2 34 18 21 1 35 18 37 1 36 18 38 1 37 19 22 1 38 19 28 1 39 20 25 1 40 20 39 1 41 20 40 1 42 21 23 1 43 21 41 1 44 21 42 1 45 23 25 1 46 23 43 1 47 23 44 1 48 24 26 1 49 24 45 1 50 25 27 2 51 27 30 1 52 29 48 1 53 29 49 1 54 29 50 1 55 30 46 1 56 30 47 1 @SUBSTRUCTURE 1 noname 1