@MOLECULE 1-[(2-amino-4-pyridyl)methyl]-3-(2,4-dioxo-1h-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid 49 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.0722 2.8862 -0.0826 C.ar 1 UNL1 -0.1951 2 C -3.2480 2.2153 0.3445 C.ar 1 UNL1 -0.0473 3 C -3.1948 0.9582 0.9004 C.ar 1 UNL1 -0.2156 4 C -0.8233 2.3130 0.0398 C.ar 1 UNL1 0.0139 5 C -0.7427 1.0259 0.5862 C.ar 1 UNL1 -0.1249 6 C -1.9291 0.3522 1.0254 C.ar 1 UNL1 0.1608 7 N -1.5730 -0.8804 1.5582 N.ar 1 UNL1 -0.2151 8 C -0.1877 -1.0432 1.4013 C.ar 1 UNL1 -0.0763 9 C 0.3383 0.1165 0.8166 C.ar 1 UNL1 0.1885 10 C 0.6223 -2.1851 1.8065 C.2 1 UNL1 0.6642 11 O 1.8174 -2.2911 1.6866 O.2 1 UNL1 -0.4888 12 O -0.1012 -3.1869 2.3708 O.3 1 UNL1 -0.5599 13 C -2.5325 -1.9605 1.7490 C.3 1 UNL1 -0.1071 14 C -2.9462 -2.5813 0.4350 C.ar 1 UNL1 0.1092 15 C -2.2445 4.2447 -0.6897 C.3 1 UNL1 0.5621 16 C -4.2679 -3.0041 0.2627 C.ar 1 UNL1 -0.3720 17 C -4.6308 -3.5626 -0.9694 C.ar 1 UNL1 0.1393 18 N -3.7818 -3.7065 -1.9983 N.ar 1 UNL1 -0.4900 19 C -2.4898 -3.2965 -1.8138 C.ar 1 UNL1 0.4242 20 C -2.0349 -2.7322 -0.5960 C.ar 1 UNL1 -0.3740 21 N 1.6905 0.3307 0.4736 N.ar 1 UNL1 -0.5173 22 C 2.4245 1.1841 1.3282 C.ar 1 UNL1 0.7144 23 N 3.7992 1.3200 1.0739 N.ar 1 UNL1 -0.5349 24 C 2.2511 -0.5011 -0.5442 C.ar 1 UNL1 0.6529 25 O 1.5208 -1.2189 -1.1820 O.2 1 UNL1 -0.4672 26 O 1.9063 1.8136 2.2209 O.2 1 UNL1 -0.4660 27 C 4.4664 -0.9997 -1.6408 C.ar 1 UNL1 -0.1710 28 C 3.6848 -0.3360 -0.7284 C.ar 1 UNL1 -0.2553 29 C 4.4416 0.5757 0.0969 C.ar 1 UNL1 0.2410 30 C 5.7826 0.5955 -0.2090 C.ar 1 UNL1 -0.4618 31 S 6.1052 -0.5086 -1.4957 S.2 1 UNL1 0.3565 32 F -2.8681 5.1178 0.1041 F 1 UNL1 -0.2096 33 F -1.1215 4.8718 -1.0384 F 1 UNL1 -0.2058 34 F -2.9730 4.2417 -1.8087 F 1 UNL1 -0.2093 35 N -1.6292 -3.4799 -2.8681 N.pl3 1 UNL1 -0.6003 36 H -4.2161 2.7090 0.2241 H 1 UNL1 0.1657 37 H -4.0927 0.4395 1.2220 H 1 UNL1 0.1679 38 H 0.0974 2.8130 -0.2700 H 1 UNL1 0.1778 39 H 0.4567 -3.9660 2.6292 H 1 UNL1 0.3648 40 H -2.1048 -2.7524 2.4202 H 1 UNL1 0.2043 41 H -3.4174 -1.5516 2.2984 H 1 UNL1 0.1682 42 H -5.0007 -2.9042 1.0516 H 1 UNL1 0.1654 43 H -5.6553 -3.9091 -1.1590 H 1 UNL1 0.1655 44 H -0.9963 -2.4257 -0.5043 H 1 UNL1 0.1910 45 H 4.3322 1.9381 1.6800 H 1 UNL1 0.3428 46 H 4.1196 -1.7343 -2.3551 H 1 UNL1 0.1954 47 H 6.5483 1.1857 0.2556 H 1 UNL1 0.1934 48 H -1.9756 -3.8044 -3.7476 H 1 UNL1 0.3172 49 H -0.7119 -3.0865 -2.8268 H 1 UNL1 0.3181 @BOND 1 48 35 1 2 35 49 1 3 35 19 1 4 46 27 1 5 18 19 ar 6 18 17 ar 7 19 20 ar 8 34 15 1 9 27 31 ar 10 27 28 ar 11 31 30 ar 12 25 24 2 13 43 17 1 14 33 15 1 15 17 16 ar 16 28 24 ar 17 28 29 ar 18 15 1 1 19 15 32 1 20 20 44 1 21 20 14 ar 22 24 21 ar 23 38 4 1 24 30 29 ar 25 30 47 1 26 1 4 ar 27 1 2 ar 28 4 5 ar 29 29 23 ar 30 36 2 1 31 16 14 ar 32 16 42 1 33 2 3 ar 34 14 13 1 35 21 9 1 36 21 22 ar 37 5 9 ar 38 5 6 ar 39 9 8 ar 40 3 6 ar 41 3 37 1 42 6 7 ar 43 23 22 ar 44 23 45 1 45 22 26 2 46 8 7 ar 47 8 10 1 48 7 13 1 49 11 10 2 50 13 41 1 51 13 40 1 52 10 12 1 53 12 39 1