@MOLECULE FDBD01105 94 100 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.8441 -4.4985 -1.9680 F 1 UNK -0.2050 2 F1 1.8138 -8.7098 -0.0816 F 1 UNK -0.2054 3 O 1.7078 -2.3873 -0.6568 O.3 1 UNK -0.3618 4 O1 4.3063 0.4431 0.8035 O.3 1 UNK -0.4916 5 O2 22.4504 6.6012 -1.0740 O.3 1 UNK -0.3900 6 O3 17.4853 5.8580 -0.4374 O.2 1 UNK -0.2444 7 N -1.0512 -3.2094 -0.2043 N.ar 1 UNK -0.0927 8 N1 -1.6421 -4.4032 -0.2190 N.ar 1 UNK -0.1508 9 N2 9.7011 1.7933 0.7847 N.pl3 1 UNK -0.3269 10 N3 12.1740 2.1727 -0.3365 N.pl3 1 UNK -0.3269 11 N4 -2.1297 -3.3419 -2.0372 N.ar 1 UNK -0.1769 12 N5 19.4353 4.7325 -0.0283 N.ar 1 UNK -0.2073 13 N6 17.5636 3.6000 -0.0224 N.ar 1 UNK -0.2501 14 N7 19.7113 3.3499 0.2579 N.ar 1 UNK -0.1565 15 C 1.2667 -3.1057 0.5001 C.3 1 UNK 0.1583 16 C1 2.1741 -2.5587 1.6167 C.3 1 UNK -0.0053 17 C2 2.4837 -1.1197 1.1647 C.3 1 UNK 0.0198 18 C3 1.9134 -1.0267 -0.2645 C.3 1 UNK 0.0551 19 C4 -0.1988 -2.7505 0.8273 C.3 1 UNK 0.2082 20 C5 1.4142 -4.6194 0.3296 C.ar 1 UNK 0.0257 21 C6 4.0097 -0.9206 1.1290 C.3 1 UNK 0.0946 22 C7 1.1910 -5.2274 -0.9109 C.ar 1 UNK 0.1322 23 C8 1.7753 -5.4070 1.4266 C.ar 1 UNK -0.0502 24 C9 1.3282 -6.6110 -1.0489 C.ar 1 UNK 0.0092 25 C10 1.9107 -6.7907 1.2913 C.ar 1 UNK -0.0259 26 C11 -1.3414 -2.5209 -1.3237 C.ar 1 UNK 0.2921 27 C12 5.6644 0.7651 0.7893 C.ar 1 UNK 0.1206 28 C13 1.6865 -7.3932 0.0513 C.ar 1 UNK 0.1261 29 C14 10.7185 0.7860 1.0416 C.3 1 UNK 0.0280 30 C15 10.1122 3.1618 0.5131 C.3 1 UNK 0.0280 31 C16 11.7588 0.8010 -0.0955 C.3 1 UNK 0.0280 32 C17 11.1589 3.1737 -0.6185 C.3 1 UNK 0.0280 33 C18 8.3893 1.4572 0.7784 C.ar 1 UNK 0.0300 34 C19 6.6403 -0.2043 1.0433 C.ar 1 UNK -0.0182 35 C20 6.0576 2.0779 0.5180 C.ar 1 UNK -0.0182 36 C21 -2.3238 -4.4972 -1.3774 C.ar 1 UNK 0.1544 37 C22 7.9939 0.1411 1.0378 C.ar 1 UNK -0.0372 38 C23 7.4118 2.4214 0.5132 C.ar 1 UNK -0.0372 39 C24 13.4810 2.5193 -0.2646 C.ar 1 UNK 0.0299 40 C25 20.3409 5.8623 -0.1189 C.3 1 UNK 0.0832 41 C26 14.4546 1.5568 0.0198 C.ar 1 UNK -0.0387 42 C27 13.8750 3.8449 -0.4720 C.ar 1 UNK -0.0387 43 C28 21.5774 5.4746 -0.9531 C.3 1 UNK 0.0749 44 C29 16.1930 3.2404 -0.1055 C.ar 1 UNK 0.0525 45 C30 20.7761 6.2826 1.2980 C.3 1 UNK -0.0308 46 C31 15.8028 1.9141 0.0991 C.ar 1 UNK -0.0359 47 C32 15.2224 4.2046 -0.3915 C.ar 1 UNK -0.0359 48 C33 18.0966 4.8315 -0.1883 C.ar 1 UNK 0.3514 49 C34 18.5862 2.7722 0.2408 C.ar 1 UNK 0.1251 50 C35 21.1350 5.0231 -2.3579 C.3 1 UNK -0.0369 51 C36 19.5530 6.7752 2.0939 C.3 1 UNK -0.0633 52 H 22.7314 6.8887 -0.1912 H 1 UNK 0.2099 53 H1 -1.5903 -5.0891 0.4854 H 1 UNK 0.2377 54 H2 3.0720 -3.1353 1.6953 H 1 UNK 0.0303 55 H3 1.7140 -2.5998 2.5819 H 1 UNK 0.0303 56 H4 2.0666 -0.3806 1.8164 H 1 UNK 0.0357 57 H5 0.9889 -0.4880 -0.2686 H 1 UNK 0.0564 58 H6 2.5683 -0.5053 -0.9310 H 1 UNK 0.0564 59 H7 -0.4781 -3.2146 1.7501 H 1 UNK 0.1088 60 H8 -0.2915 -1.6879 0.9121 H 1 UNK 0.1088 61 H9 4.4226 -1.1564 2.0875 H 1 UNK 0.0700 62 H10 4.4361 -1.5647 0.3886 H 1 UNK 0.0700 63 H11 1.9431 -4.9630 2.3430 H 1 UNK 0.0623 64 H12 1.1645 -7.0559 -1.9656 H 1 UNK 0.0675 65 H13 2.1758 -7.3665 2.1057 H 1 UNK 0.0646 66 H14 -1.0274 -1.5713 -1.5780 H 1 UNK 0.1643 67 H15 10.2595 -0.1792 1.0917 H 1 UNK 0.0479 68 H16 11.2042 1.0000 1.9707 H 1 UNK 0.0479 69 H17 10.5391 3.5873 1.3972 H 1 UNK 0.0479 70 H18 9.2600 3.7356 0.2142 H 1 UNK 0.0479 71 H19 12.6073 0.2133 0.1864 H 1 UNK 0.0479 72 H20 11.3287 0.3911 -0.9854 H 1 UNK 0.0479 73 H21 10.6825 2.9487 -1.5498 H 1 UNK 0.0479 74 H22 11.6129 4.1407 -0.6801 H 1 UNK 0.0479 75 H23 6.3592 -1.1785 1.2355 H 1 UNK 0.0655 76 H24 5.3445 2.7972 0.3202 H 1 UNK 0.0655 77 H25 -2.8866 -5.3012 -1.6967 H 1 UNK 0.1082 78 H26 8.7073 -0.5803 1.2266 H 1 UNK 0.0637 79 H27 7.6928 3.3939 0.3125 H 1 UNK 0.0637 80 H28 19.8431 6.6809 -0.5953 H 1 UNK 0.0572 81 H29 14.1751 0.5751 0.1723 H 1 UNK 0.0637 82 H30 13.1651 4.5627 -0.6861 H 1 UNK 0.0637 83 H31 22.0918 4.6737 -0.4645 H 1 UNK 0.0612 84 H32 21.4964 7.0709 1.2293 H 1 UNK 0.0284 85 H33 21.2088 5.4420 1.7990 H 1 UNK 0.0284 86 H34 16.5134 1.1959 0.3096 H 1 UNK 0.0639 87 H35 15.5023 5.1862 -0.5438 H 1 UNK 0.0639 88 H36 18.4663 1.7617 0.4127 H 1 UNK 0.1052 89 H37 20.6209 5.8252 -2.8449 H 1 UNK 0.0255 90 H38 20.4813 4.1803 -2.2723 H 1 UNK 0.0255 91 H39 21.9955 4.7502 -2.9323 H 1 UNK 0.0255 92 H40 19.1180 7.6160 1.5952 H 1 UNK 0.0230 93 H41 19.8601 7.0635 3.0775 H 1 UNK 0.0230 94 H42 18.8312 5.9883 2.1619 H 1 UNK 0.0230 @BOND 1 22 1 1 2 28 2 1 3 3 15 1 4 18 3 1 5 4 21 1 6 27 4 1 7 48 6 2 8 7 8 ar 9 19 7 1 10 7 26 ar 11 8 36 ar 12 29 9 1 13 30 9 1 14 9 33 1 15 10 31 1 16 10 32 1 17 39 10 1 18 26 11 ar 19 11 36 ar 20 14 12 ar 21 48 12 ar 22 44 13 1 23 13 48 ar 24 13 49 ar 25 49 14 ar 26 16 15 1 27 15 19 1 28 15 20 1 29 17 16 1 30 17 18 1 31 21 17 1 32 20 22 ar 33 20 23 ar 34 22 24 ar 35 23 25 ar 36 24 28 ar 37 25 28 ar 38 34 27 ar 39 35 27 ar 40 31 29 1 41 32 30 1 42 33 37 ar 43 33 38 ar 44 37 34 ar 45 38 35 ar 46 41 39 ar 47 39 42 ar 48 12 40 1 49 40 43 1 50 40 45 1 51 46 41 ar 52 42 47 ar 53 43 5 1 54 43 50 1 55 44 46 ar 56 44 47 ar 57 45 51 1 58 5 52 1 59 8 53 1 60 16 54 1 61 16 55 1 62 17 56 1 63 18 57 1 64 18 58 1 65 19 59 1 66 19 60 1 67 21 61 1 68 21 62 1 69 23 63 1 70 24 64 1 71 25 65 1 72 26 66 1 73 29 67 1 74 29 68 1 75 30 69 1 76 30 70 1 77 31 71 1 78 31 72 1 79 32 73 1 80 32 74 1 81 34 75 1 82 35 76 1 83 36 77 1 84 37 78 1 85 38 79 1 86 40 80 1 87 41 81 1 88 42 82 1 89 43 83 1 90 45 84 1 91 45 85 1 92 46 86 1 93 47 87 1 94 49 88 1 95 50 89 1 96 50 90 1 97 50 91 1 98 51 92 1 99 51 93 1 100 51 94 1