@MOLECULE 3-(3-{4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl}propyl)-5-methyl-2,4(1h,3h)-pyrimidinedione 55 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F -5.4973 4.1751 -0.3982 F 1 UNL1 -0.1714 2 F -4.5041 -2.9422 -0.6177 F 1 UNL1 -0.1930 3 F -5.6515 -3.0384 1.1571 F 1 UNL1 -0.2097 4 F -3.6141 -2.4969 1.2461 F 1 UNL1 -0.1874 5 O -4.0485 -0.3430 -0.4394 O.3 1 UNL1 -0.3034 6 O 3.7374 1.3012 0.7446 O.2 1 UNL1 -0.4898 7 O 6.1979 -1.8761 -1.4259 O.2 1 UNL1 -0.5060 8 N 0.8544 -1.2434 -0.2871 N.3 1 UNL1 -0.4270 9 N -1.4797 0.4019 -0.0646 N.pl3 1 UNL1 -0.3986 10 N 4.9142 -0.2635 -0.3913 N.ar 1 UNL1 -0.5341 11 N 7.3032 -0.2142 -0.3538 N.ar 1 UNL1 -0.5365 12 C -0.4682 -1.7386 -0.7423 C.3 1 UNL1 -0.1226 13 C 0.6681 -0.3333 0.8677 C.3 1 UNL1 -0.1247 14 C -1.3110 -0.5278 -1.2085 C.3 1 UNL1 -0.0952 15 C -0.1618 0.8874 0.4048 C.3 1 UNL1 -0.1093 16 C 1.7534 -2.3784 0.0375 C.3 1 UNL1 -0.1087 17 C 3.1831 -1.8840 0.3258 C.3 1 UNL1 -0.3053 18 C -2.4626 1.4001 -0.2603 C.ar 1 UNL1 0.1100 19 C 3.6620 -0.9417 -0.7898 C.3 1 UNL1 -0.0475 20 C -3.8239 1.0060 -0.3264 C.ar 1 UNL1 0.1777 21 C -2.1842 2.7741 -0.2705 C.ar 1 UNL1 -0.1858 22 C -4.8619 1.9271 -0.3757 C.ar 1 UNL1 -0.2882 23 C -3.2051 3.7222 -0.3092 C.ar 1 UNL1 -0.2092 24 C 4.8309 0.9000 0.4180 C.ar 1 UNL1 0.6066 25 C 6.1154 -0.8607 -0.7679 C.ar 1 UNL1 0.6928 26 C -4.5214 3.2801 -0.3595 C.ar 1 UNL1 0.1866 27 C 6.1105 1.5091 0.7855 C.ar 1 UNL1 -0.2297 28 C 7.2826 0.9468 0.4014 C.ar 1 UNL1 0.0970 29 C -5.1176 -0.8373 0.3562 C.3 1 UNL1 -0.1125 30 C 6.0331 2.7551 1.5852 C.3 1 UNL1 -0.4073 31 C -4.7209 -2.3145 0.5345 C.3 1 UNL1 0.5291 32 H -0.3193 -2.4282 -1.5996 H 1 UNL1 0.1395 33 H -1.0153 -2.2959 0.0477 H 1 UNL1 0.1339 34 H 0.1707 -0.8250 1.7296 H 1 UNL1 0.1269 35 H 1.6656 0.0301 1.2080 H 1 UNL1 0.1628 36 H -2.3016 -0.8836 -1.5623 H 1 UNL1 0.1529 37 H -0.8091 -0.0291 -2.0676 H 1 UNL1 0.1341 38 H 0.3992 1.4360 -0.3838 H 1 UNL1 0.1387 39 H -0.3096 1.5721 1.2673 H 1 UNL1 0.1421 40 H 1.7743 -3.0535 -0.8485 H 1 UNL1 0.1426 41 H 1.3912 -2.9829 0.8969 H 1 UNL1 0.1186 42 H 3.8645 -2.7512 0.4130 H 1 UNL1 0.1494 43 H 3.2226 -1.3645 1.3027 H 1 UNL1 0.1519 44 H 2.8881 -0.1583 -0.9994 H 1 UNL1 0.1900 45 H 3.8227 -1.5005 -1.7393 H 1 UNL1 0.1627 46 H -1.1508 3.1217 -0.2502 H 1 UNL1 0.1704 47 H -5.8992 1.6099 -0.4369 H 1 UNL1 0.1811 48 H -2.9676 4.7850 -0.3040 H 1 UNL1 0.1758 49 H 8.1824 -0.6392 -0.6328 H 1 UNL1 0.3376 50 H 8.2609 1.3678 0.6617 H 1 UNL1 0.1719 51 H -5.1932 -0.3121 1.3283 H 1 UNL1 0.1708 52 H -6.0655 -0.7302 -0.2069 H 1 UNL1 0.1643 53 H 6.9862 3.0285 2.0538 H 1 UNL1 0.1474 54 H 5.7114 3.6068 0.9625 H 1 UNL1 0.1644 55 H 5.2832 2.6676 2.3914 H 1 UNL1 0.1733 @BOND 1 37 14 1 2 45 19 1 3 32 12 1 4 36 14 1 5 7 25 2 6 14 12 1 7 14 9 1 8 44 19 1 9 40 16 1 10 19 10 1 11 19 17 1 12 25 10 ar 13 25 11 ar 14 12 8 1 15 12 33 1 16 49 11 1 17 2 31 1 18 5 20 1 19 5 29 1 20 47 22 1 21 1 26 1 22 10 24 ar 23 38 15 1 24 22 26 ar 25 22 20 ar 26 26 23 ar 27 11 28 ar 28 20 18 ar 29 23 48 1 30 23 21 ar 31 8 16 1 32 8 13 1 33 21 18 ar 34 21 46 1 35 18 9 1 36 52 29 1 37 9 15 1 38 16 17 1 39 16 41 1 40 17 42 1 41 17 43 1 42 29 31 1 43 29 51 1 44 28 50 1 45 28 27 ar 46 15 13 1 47 15 39 1 48 24 6 2 49 24 27 ar 50 31 3 1 51 31 4 1 52 27 30 1 53 13 35 1 54 13 34 1 55 54 30 1 56 30 53 1 57 30 55 1