@MOLECULE 57458897 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 5.1888 -4.5802 3.6037 F 1 noname -0.2509 2 O1 -0.2907 4.3261 -0.8300 O.2 1 noname -0.2945 3 O2 -2.5788 -2.4711 1.2253 O.3 1 noname -0.2255 4 O3 -3.6500 -1.9202 -0.3525 O.2 1 noname -0.2566 5 N1 1.2848 0.1506 -0.2946 N.3 1 noname -0.0316 6 N2 -3.1741 -1.5241 0.6344 N.2 1 noname -0.2070 7 C1 2.0963 -1.0010 -0.3538 C.3 1 noname -0.0549 8 C2 -0.0468 0.1591 -0.1403 C.2 1 noname -0.0611 9 C3 2.5560 -1.3739 1.0570 C.3 1 noname -0.0369 10 C4 -0.4793 1.5009 -0.1578 C.2 1 noname -0.0154 11 C5 0.6409 2.3040 -0.3052 C.2 1 noname 0.0005 12 C6 1.7216 1.4238 -0.3841 C.2 1 noname -0.0606 13 C7 3.4366 -2.6235 0.9929 C.3 1 noname -0.0493 14 C8 -0.9449 -0.9172 0.1082 C.2 1 noname 0.0092 15 C9 3.8963 -2.9964 2.4037 C.3 1 noname -0.0245 16 C10 -1.8437 1.8536 0.0288 C.2 1 noname -0.0191 17 C11 0.6799 3.6923 -0.3623 C.2 1 noname 0.0722 18 C12 -2.3185 -0.5789 0.3560 C.2 1 noname 0.0294 19 C13 1.7982 4.3758 0.1006 C.2 1 noname -0.0037 20 C14 -2.7633 0.7862 0.3015 C.2 1 noname -0.0012 21 C15 1.8372 5.7641 0.0435 C.2 1 noname -0.0074 22 C16 4.7769 -4.2460 2.3395 C.3 1 noname 0.0895 23 C17 2.9555 6.4476 0.5065 C.2 1 noname -0.0292 24 C18 2.8775 3.6710 0.6208 C.2 1 noname -0.0142 25 C19 0.7579 6.4688 -0.4766 C.2 1 noname -0.0379 26 C20 4.0348 5.7428 1.0266 C.2 1 noname -0.0287 27 C21 3.9958 4.3546 1.0837 C.2 1 noname -0.0426 28 C22 2.9944 7.8359 0.4493 C.2 1 noname -0.0461 29 C23 0.7969 7.8571 -0.5337 C.2 1 noname -0.0556 30 C24 1.9151 8.5406 -0.0708 C.2 1 noname -0.0567 31 H1 1.5256 -1.8261 -0.7799 H 1 noname 0.0472 32 H2 2.9667 -0.8004 -0.9785 H 1 noname 0.0472 33 H3 1.6856 -1.5745 1.6817 H 1 noname 0.0283 34 H4 3.1267 -0.5488 1.4832 H 1 noname 0.0283 35 H5 2.6968 1.7021 -0.4932 H 1 noname 0.0799 36 H6 2.8659 -3.4486 0.5667 H 1 noname 0.0268 37 H7 4.3070 -2.4229 0.3682 H 1 noname 0.0268 38 H8 -0.6267 -1.8863 0.1103 H 1 noname 0.0676 39 H9 3.0259 -3.1970 3.0284 H 1 noname 0.0293 40 H10 4.4670 -2.1713 2.8298 H 1 noname 0.0293 41 H11 -2.1555 2.8231 -0.0286 H 1 noname 0.0630 42 H12 -3.7482 1.0000 0.4590 H 1 noname 0.0656 43 H13 4.2062 -5.0711 1.9133 H 1 noname 0.0623 44 H14 5.6473 -4.0454 1.7148 H 1 noname 0.0623 45 H15 2.8489 2.6523 0.6627 H 1 noname 0.0630 46 H16 -0.0627 5.9673 -0.8163 H 1 noname 0.0629 47 H17 4.8554 6.2444 1.3663 H 1 noname 0.0629 48 H18 4.7878 3.8374 1.4654 H 1 noname 0.0623 49 H19 3.8151 8.3374 0.7891 H 1 noname 0.0629 50 H20 0.0048 8.3743 -0.9154 H 1 noname 0.0622 51 H21 1.9438 9.5594 -0.1127 H 1 noname 0.0622 52 H22 -3.2214 -3.1809 1.4343 H 1 noname 0.2597 53 H23 -3.8452 -1.1835 1.1892 H 1 noname 0.2774 @BOND 1 1 22 1 2 2 17 2 3 3 6 1 4 3 52 1 5 4 6 2 6 5 7 1 7 5 8 1 8 5 12 1 9 6 18 1 10 6 53 1 11 7 9 1 12 7 31 1 13 7 32 1 14 8 10 2 15 8 14 1 16 9 13 1 17 9 33 1 18 9 34 1 19 10 11 1 20 10 16 1 21 11 12 2 22 11 17 1 23 12 35 1 24 13 15 1 25 13 36 1 26 13 37 1 27 14 18 2 28 14 38 1 29 15 22 1 30 15 39 1 31 15 40 1 32 16 20 2 33 16 41 1 34 17 19 1 35 18 20 1 36 19 21 1 37 19 24 2 38 20 42 1 39 21 23 1 40 21 25 2 41 22 43 1 42 22 44 1 43 23 26 1 44 23 28 2 45 24 27 1 46 24 45 1 47 25 29 1 48 25 46 1 49 26 27 2 50 26 47 1 51 27 48 1 52 28 30 1 53 28 49 1 54 29 30 2 55 29 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1