@MOLECULE 2-{4-[3-(4-fluorobenzyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2h,4h)-dione 52 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F -3.8114 4.7435 -1.1864 F 1 UNL1 -0.1721 2 O -0.5243 -3.1131 -0.7415 O.3 1 UNL1 -0.2950 3 O -5.4978 -1.2642 0.5713 O.3 1 UNL1 -0.4704 4 O 2.7748 2.0221 0.0440 O.2 1 UNL1 -0.4573 5 O 7.2889 2.2439 0.5423 O.2 1 UNL1 -0.4283 6 N 3.9918 0.0619 -0.0419 N.ar 1 UNL1 -0.3156 7 N 5.1658 -0.5841 0.0340 N.ar 1 UNL1 -0.0379 8 N 5.0420 2.1805 0.2955 N.ar 1 UNL1 -0.6233 9 C 0.5657 -2.2812 -0.5605 C.ar 1 UNL1 0.1044 10 C 0.7147 -1.1251 -1.3364 C.ar 1 UNL1 0.0269 11 C 1.5341 -2.7094 0.3542 C.ar 1 UNL1 0.0290 12 C -3.1029 -1.0580 0.9153 C.ar 1 UNL1 -0.0738 13 C -3.2406 0.0999 1.8548 C.3 1 UNL1 -0.2872 14 C 2.8272 -0.7652 -0.2353 C.ar 1 UNL1 0.1902 15 C 1.8667 -0.3589 -1.1665 C.ar 1 UNL1 -0.2029 16 C 2.6840 -1.9365 0.5132 C.ar 1 UNL1 -0.2059 17 C -1.7279 -2.5806 -0.3357 C.ar 1 UNL1 0.1756 18 C -1.8374 -1.5387 0.5804 C.ar 1 UNL1 -0.2341 19 C -3.3929 1.3686 1.0666 C.ar 1 UNL1 -0.0177 20 C -4.2193 -1.6606 0.3250 C.ar 1 UNL1 0.2130 21 C -0.3322 -0.7127 -2.3065 C.3 1 UNL1 -0.4437 22 C 1.3377 -3.9608 1.1301 C.3 1 UNL1 -0.4417 23 C -2.8456 -3.2057 -0.9011 C.ar 1 UNL1 -0.1882 24 C -4.1064 -2.7408 -0.5603 C.ar 1 UNL1 -0.1740 25 C -4.5780 2.1031 1.1282 C.ar 1 UNL1 -0.1511 26 C -2.3389 1.8007 0.2538 C.ar 1 UNL1 -0.1205 27 C 3.8482 1.4739 0.0963 C.ar 1 UNL1 0.6653 28 C -4.7319 3.2576 0.3630 C.ar 1 UNL1 -0.2054 29 C -2.4681 2.9497 -0.5182 C.ar 1 UNL1 -0.2029 30 C -3.6717 3.6518 -0.4498 C.ar 1 UNL1 0.1883 31 C 6.2588 0.0952 0.2212 C.ar 1 UNL1 -0.2128 32 C 6.3128 1.5611 0.3703 C.ar 1 UNL1 0.5655 33 H -2.3502 0.1749 2.5217 H 1 UNL1 0.1742 34 H -4.0846 -0.0581 2.5596 H 1 UNL1 0.1567 35 H 2.0034 0.5548 -1.7469 H 1 UNL1 0.1872 36 H 3.4611 -2.2449 1.2121 H 1 UNL1 0.1819 37 H -0.9471 -1.0978 1.0266 H 1 UNL1 0.1770 38 H -0.7991 -1.5800 -2.8009 H 1 UNL1 0.1707 39 H -1.1455 -0.1617 -1.8037 H 1 UNL1 0.1722 40 H 0.0582 -0.0597 -3.0994 H 1 UNL1 0.1632 41 H 1.8584 -3.9470 2.0968 H 1 UNL1 0.1580 42 H 0.2718 -4.1576 1.3330 H 1 UNL1 0.1714 43 H 1.7114 -4.8319 0.5668 H 1 UNL1 0.1688 44 H -2.7143 -4.0315 -1.5971 H 1 UNL1 0.1744 45 H -5.0085 -3.1876 -0.9761 H 1 UNL1 0.1778 46 H -5.3901 1.7874 1.7812 H 1 UNL1 0.1504 47 H -1.4077 1.2313 0.2242 H 1 UNL1 0.1680 48 H -5.6557 3.8319 0.4033 H 1 UNL1 0.1732 49 H -1.6499 3.2894 -1.1519 H 1 UNL1 0.1776 50 H 4.9771 3.1977 0.3978 H 1 UNL1 0.3493 51 H -5.5322 -0.3662 0.9838 H 1 UNL1 0.3280 52 H 7.2085 -0.4529 0.2706 H 1 UNL1 0.2230 @BOND 1 40 21 1 2 38 21 1 3 21 39 1 4 21 10 1 5 35 15 1 6 44 23 1 7 10 15 ar 8 10 9 ar 9 1 30 1 10 15 14 ar 11 49 29 1 12 45 24 1 13 23 24 ar 14 23 17 ar 15 2 9 1 16 2 17 1 17 9 11 ar 18 24 20 ar 19 29 30 ar 20 29 26 ar 21 30 28 ar 22 17 18 ar 23 14 6 1 24 14 16 ar 25 6 7 ar 26 6 27 ar 27 7 31 ar 28 4 27 2 29 27 8 ar 30 31 52 1 31 31 32 ar 32 47 26 1 33 26 19 ar 34 8 32 ar 35 8 50 1 36 20 3 1 37 20 12 ar 38 11 16 ar 39 11 22 1 40 28 48 1 41 28 25 ar 42 32 5 2 43 16 36 1 44 43 22 1 45 3 51 1 46 18 12 ar 47 18 37 1 48 12 13 1 49 19 25 ar 50 19 13 1 51 25 46 1 52 22 42 1 53 22 41 1 54 13 33 1 55 13 34 1