@MOLECULE 76960466 65 70 1 SMALL USER_CHARGES @ATOM 1 F1 6.8995 5.3345 -12.2940 F 1 noname -0.1661 2 F2 7.3765 3.2426 -12.9334 F 1 noname -0.1661 3 F3 5.2438 3.8849 -12.7060 F 1 noname -0.1661 4 O1 10.2328 4.3013 2.1438 O.3 1 noname -0.1451 5 O2 6.4837 2.4917 2.2300 O.3 1 noname -0.2814 6 O3 10.8097 2.9499 0.4294 O.2 1 noname -0.2513 7 O4 7.5069 1.2930 -6.5973 O.3 1 noname -0.2727 8 C1 7.5916 -0.3424 -1.1832 C.3 1 noname 0.0119 9 C2 8.5838 1.4205 0.4567 C.3 1 noname 0.0185 10 C3 7.2817 0.8933 -0.2290 C.3 1 noname -0.0347 11 C4 8.9668 -1.0785 -0.9422 C.3 1 noname 0.0134 12 C5 9.1689 0.2411 1.2151 C.2 1 noname -0.0541 13 C6 9.3969 -0.9952 0.4862 C.2 1 noname -0.0504 14 C7 7.5687 0.0989 -2.6442 C.2 1 noname -0.0660 15 C8 8.6617 2.7009 1.2458 C.2 1 noname 0.1102 16 C9 9.4884 0.2758 2.6305 C.2 1 noname -0.0562 17 C10 9.9396 -2.1497 1.1333 C.2 1 noname -0.0624 18 C11 7.6893 3.0985 2.1989 C.2 1 noname 0.0187 19 C12 6.6681 -0.4796 -3.5309 C.2 1 noname -0.0521 20 C13 8.4485 1.0793 -3.0879 C.2 1 noname -0.0521 21 C14 9.9424 3.3165 1.2515 C.2 1 noname 0.1307 22 C15 10.0072 -0.8677 3.2843 C.2 1 noname -0.0669 23 C16 10.2169 -2.0464 2.5305 C.2 1 noname -0.0626 24 C17 7.9850 4.1267 3.1111 C.2 1 noname 0.0123 25 C18 6.6473 -0.0777 -4.8614 C.2 1 noname -0.0309 26 C19 8.4277 1.4812 -4.4184 C.2 1 noname -0.0309 27 C20 9.2983 4.7385 3.0454 C.2 1 noname 0.0294 28 C21 7.5271 0.9027 -5.3051 C.2 1 noname -0.0063 29 C22 7.0141 4.5831 4.0509 C.2 1 noname -0.0245 30 C23 9.6570 5.8122 3.8927 C.2 1 noname -0.0111 31 C24 7.3835 5.6670 4.8906 C.2 1 noname -0.0562 32 C25 8.6766 6.2725 4.8167 C.2 1 noname -0.0436 33 C26 6.5988 2.3738 -6.7511 C.3 1 noname 0.0784 34 C27 6.5769 2.7960 -8.1486 C.2 1 noname -0.0408 35 C28 5.3905 2.7463 -8.8711 C.2 1 noname -0.0401 36 C29 7.7425 3.2476 -8.7565 C.2 1 noname -0.0401 37 C30 5.3697 3.1482 -10.2016 C.2 1 noname -0.0238 38 C31 7.7217 3.6494 -10.0870 C.2 1 noname -0.0238 39 C32 6.5353 3.5997 -10.8095 C.2 1 noname -0.0093 40 C33 6.5134 4.0219 -12.2070 C.3 1 noname 0.4161 41 H1 6.8043 -1.0959 -1.0593 H 1 noname 0.0356 42 H2 9.1641 1.6229 -0.4544 H 1 noname 0.0405 43 H3 6.5653 0.5916 0.5352 H 1 noname 0.0282 44 H4 6.8059 1.6853 -0.8074 H 1 noname 0.0282 45 H5 8.8748 -2.1248 -1.2336 H 1 noname 0.0322 46 H6 9.6967 -0.5208 -1.5291 H 1 noname 0.0322 47 H7 9.3373 1.1342 3.1603 H 1 noname 0.0625 48 H8 10.1211 -3.0111 0.6181 H 1 noname 0.0625 49 H9 6.0225 -1.1990 -3.2053 H 1 noname 0.0626 50 H10 9.1094 1.5038 -2.4372 H 1 noname 0.0626 51 H11 10.2257 -0.8422 4.2803 H 1 noname 0.0622 52 H12 10.5862 -2.8670 3.0109 H 1 noname 0.0622 53 H13 5.9864 -0.5022 -5.5121 H 1 noname 0.0650 54 H14 9.0733 2.2006 -4.7440 H 1 noname 0.0650 55 H15 6.0933 4.1493 4.1169 H 1 noname 0.0630 56 H16 6.1370 2.5007 3.1466 H 1 noname 0.2182 57 H17 10.5817 6.2399 3.8439 H 1 noname 0.0650 58 H18 6.7072 6.0237 5.5658 H 1 noname 0.0622 59 H19 8.9010 7.0496 5.4382 H 1 noname 0.0623 60 H20 5.6003 2.0548 -6.4523 H 1 noname 0.0623 61 H21 6.9166 3.2073 -6.1247 H 1 noname 0.0623 62 H22 4.5352 2.4149 -8.4250 H 1 noname 0.0626 63 H23 8.6131 3.2840 -8.2263 H 1 noname 0.0626 64 H24 4.4991 3.1117 -10.7318 H 1 noname 0.0628 65 H25 8.5770 3.9808 -10.5331 H 1 noname 0.0628 @BOND 1 1 40 1 2 2 40 1 3 3 40 1 4 4 21 1 5 4 27 1 6 5 18 1 7 5 56 1 8 6 21 2 9 7 28 1 10 7 33 1 11 8 10 1 12 8 11 1 13 8 14 1 14 8 41 1 15 9 10 1 16 9 12 1 17 9 15 1 18 9 42 1 19 10 43 1 20 10 44 1 21 11 13 1 22 11 45 1 23 11 46 1 24 12 13 1 25 12 16 2 26 13 17 2 27 14 19 2 28 14 20 1 29 15 18 2 30 15 21 1 31 16 22 1 32 16 47 1 33 17 23 1 34 17 48 1 35 18 24 1 36 19 25 1 37 19 49 1 38 20 26 2 39 20 50 1 40 22 23 2 41 22 51 1 42 23 52 1 43 24 27 1 44 24 29 2 45 25 28 2 46 25 53 1 47 26 28 1 48 26 54 1 49 27 30 2 50 29 31 1 51 29 55 1 52 30 32 1 53 30 57 1 54 31 32 2 55 31 58 1 56 32 59 1 57 33 34 1 58 33 60 1 59 33 61 1 60 34 35 2 61 34 36 1 62 35 37 1 63 35 62 1 64 36 38 2 65 36 63 1 66 37 39 2 67 37 64 1 68 38 39 1 69 38 65 1 70 39 40 1 @SUBSTRUCTURE 1 noname 1