@MOLECULE 71587948 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 2.7050 2.3704 -6.2893 F 1 noname -0.1651 2 O1 7.4566 5.4688 -1.0200 O.3 1 noname -0.3883 3 O2 9.5035 4.6226 2.5292 O.3 1 noname -0.2182 4 O3 8.9248 6.4914 1.3532 O.2 1 noname -0.2550 5 N1 3.0848 -1.0340 0.7595 N.3 1 noname -0.0586 6 C1 3.5890 -1.0675 2.1612 C.3 1 noname -0.0550 7 C2 2.2019 -1.9273 0.2114 C.2 1 noname -0.0820 8 C3 3.3683 -0.0950 -0.2192 C.2 1 noname -0.0829 9 C4 2.6649 -0.3975 -1.4161 C.2 1 noname -0.0091 10 C5 1.9848 -1.6003 -1.1378 C.2 1 noname -0.0226 11 C6 2.6465 -0.2132 3.0368 C.3 1 noname -0.0464 12 C7 3.9398 -2.4474 2.8099 C.3 1 noname -0.0464 13 C8 2.5960 0.2949 -2.6833 C.2 1 noname -0.0411 14 C9 1.5190 -3.0503 0.7662 C.2 1 noname -0.0432 15 C10 1.1572 -2.4392 -1.9399 C.2 1 noname -0.0368 16 C11 4.3008 0.9123 0.0266 C.2 1 noname -0.0403 17 C12 0.7765 -3.9143 -0.0382 C.2 1 noname -0.0509 18 C13 0.5917 -3.6168 -1.3896 C.2 1 noname -0.0535 19 C14 2.3992 1.6926 -2.7690 C.2 1 noname -0.0256 20 C15 2.6501 -0.3909 -3.9279 C.2 1 noname -0.0256 21 C16 4.4337 2.1746 -0.4198 C.2 1 noname -0.0516 22 C17 2.6887 2.4083 -3.9435 C.2 1 noname -0.0029 23 C18 2.5865 0.3067 -5.1538 C.2 1 noname -0.0029 24 C19 2.6951 1.7107 -5.1596 C.2 1 noname 0.0281 25 C20 5.4080 2.9802 0.0461 C.2 1 noname -0.0588 26 C21 5.6286 4.2509 -0.3503 C.2 1 noname -0.0582 27 C22 6.6834 5.1360 0.1297 C.3 1 noname 0.0818 28 C23 7.5705 4.5622 1.2487 C.3 1 noname 0.0631 29 C24 8.6966 5.3206 1.7268 C.2 1 noname 0.1362 30 H1 4.5604 -0.6026 2.2797 H 1 noname 0.0503 31 H2 3.0037 -0.1635 4.0678 H 1 noname 0.0249 32 H3 1.6419 -0.6364 3.0260 H 1 noname 0.0249 33 H4 4.5254 -2.3195 3.7505 H 1 noname 0.0249 34 H5 3.0530 -3.0050 3.0476 H 1 noname 0.0249 35 H6 4.5660 -3.0099 2.1174 H 1 noname 0.0249 36 H7 2.5766 0.7864 2.6079 H 1 noname 0.0249 37 H8 1.5089 -3.2631 1.7416 H 1 noname 0.0642 38 H9 0.9438 -2.2045 -2.9054 H 1 noname 0.0629 39 H10 5.0158 0.6629 0.6710 H 1 noname 0.0642 40 H11 0.3496 -4.7643 0.3686 H 1 noname 0.0623 41 H12 0.0166 -4.2401 -1.9692 H 1 noname 0.0622 42 H13 2.0351 2.1981 -1.9688 H 1 noname 0.0630 43 H14 2.6878 -1.4133 -3.9618 H 1 noname 0.0630 44 H15 3.8447 2.5864 -1.0569 H 1 noname 0.0623 45 H16 2.8608 3.4165 -3.9189 H 1 noname 0.0653 46 H17 2.4420 -0.2062 -6.0241 H 1 noname 0.0653 47 H18 6.0023 2.6009 0.7502 H 1 noname 0.0620 48 H19 5.0408 4.6658 -1.0402 H 1 noname 0.0603 49 H20 6.1921 6.0238 0.5247 H 1 noname 0.0651 50 H21 6.9462 4.2678 2.0923 H 1 noname 0.0403 51 H22 8.0054 3.6258 0.8993 H 1 noname 0.0403 52 H23 7.8276 4.6509 -1.4122 H 1 noname 0.2109 53 H24 10.3170 5.0623 2.8054 H 1 noname 0.2213 @BOND 1 1 24 1 2 2 27 1 3 2 52 1 4 3 29 1 5 3 53 1 6 4 29 2 7 5 6 1 8 5 7 1 9 5 8 1 10 6 11 1 11 6 12 1 12 6 30 1 13 7 10 1 14 7 14 2 15 8 9 2 16 8 16 1 17 9 10 1 18 9 13 1 19 10 15 2 20 11 31 1 21 11 32 1 22 11 36 1 23 12 33 1 24 12 34 1 25 12 35 1 26 13 19 2 27 13 20 1 28 14 17 1 29 14 37 1 30 15 18 1 31 15 38 1 32 16 21 2 33 16 39 1 34 17 18 2 35 17 40 1 36 18 41 1 37 19 22 1 38 19 42 1 39 20 23 2 40 20 43 1 41 21 25 1 42 21 44 1 43 22 24 2 44 22 45 1 45 23 24 1 46 23 46 1 47 25 26 2 48 25 47 1 49 26 27 1 50 26 48 1 51 27 28 1 52 27 49 1 53 28 29 1 54 28 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1