@MOLECULE n-(4-{[2-(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]amino}-3,5-dichlorobenzoyl)glutamic acid 54 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -0.1258 3.8423 -2.0538 Cl 1 UNL1 -0.0553 2 CL 1.5772 0.3135 1.6380 Cl 1 UNL1 -0.0493 3 OXT -6.3285 -1.7072 2.7735 O.3 1 UNL1 -0.5451 4 O -4.2332 2.1897 1.1191 O.2 1 UNL1 -0.5012 5 O -4.3945 -2.5212 1.9882 O.2 1 UNL1 -0.5046 6 OE1 -6.0022 -2.8224 -2.9817 O.3 1 UNL1 -0.5651 7 OE2 -7.4049 -1.1597 -2.5009 O.2 1 UNL1 -0.5036 8 O 4.6280 -1.2549 -2.9072 O.2 1 UNL1 -0.3471 9 N -3.8404 -0.0281 0.8938 N.am 1 UNL1 -0.6067 10 N 1.9818 2.4717 -0.4003 N.pl3 1 UNL1 -0.5225 11 N 4.6216 0.5713 -0.6855 N.ar 1 UNL1 -0.2230 12 N 4.8605 -0.6050 1.8626 N.ar 1 UNL1 -0.3856 13 N 5.1593 -2.7103 0.8626 N.ar 1 UNL1 -0.5235 14 N 5.2465 -2.9536 -1.5333 N.ar 1 UNL1 -0.6279 15 N 5.9238 -4.7130 -0.1595 N.pl3 1 UNL1 -0.6065 16 CA -5.2300 -0.3634 1.1841 C.3 1 UNL1 0.0307 17 CB -6.0688 -0.5481 -0.0938 C.3 1 UNL1 -0.2844 18 CG -5.5206 -1.6288 -1.0255 C.3 1 UNL1 -0.3490 19 C 2.8315 3.0713 0.6432 C.3 1 UNL1 -0.0617 20 C 4.3040 2.7729 0.2934 C.3 1 UNL1 -0.2784 21 C -2.0223 1.5294 0.5225 C.ar 1 UNL1 -0.1721 22 C 0.6590 2.1706 -0.0892 C.ar 1 UNL1 0.2178 23 C -3.4474 1.2984 0.8777 C.2 0 ACE0 0.5977 24 C -5.2260 -1.6517 1.9953 C.2 1 UNL1 0.6046 25 C 4.5560 1.3076 0.4333 C.ar 1 UNL1 0.0767 26 C -1.7474 2.4289 -0.5086 C.ar 1 UNL1 -0.0640 27 C -0.9820 0.9005 1.2103 C.ar 1 UNL1 -0.0901 28 C -0.4268 2.7267 -0.7982 C.ar 1 UNL1 -0.1122 29 C 0.3304 1.2072 0.8865 C.ar 1 UNL1 -0.0770 30 CD -6.4273 -1.7925 -2.2020 C.2 1 UNL1 0.6449 31 C 4.6672 0.7089 1.7211 C.ar 1 UNL1 0.0300 32 C 4.7907 -0.7536 -0.5644 C.ar 1 UNL1 -0.1068 33 C 4.9292 -1.3440 0.7214 C.ar 1 UNL1 0.2880 34 C 4.8612 -1.6212 -1.7894 C.ar 1 UNL1 0.5976 35 C 5.4194 -3.4335 -0.3249 C.ar 1 UNL1 0.5935 36 HA -5.6930 0.4665 1.8064 H 1 UNL1 0.2080 37 HB1 -6.1156 0.4256 -0.6340 H 1 UNL1 0.1835 38 HB2 -7.1219 -0.7688 0.1833 H 1 UNL1 0.1732 39 HG1 -4.4960 -1.3709 -1.3805 H 1 UNL1 0.1901 40 HG2 -5.3988 -2.6029 -0.4991 H 1 UNL1 0.1902 41 H -3.2151 -0.7833 0.6494 H 1 UNL1 0.3326 42 H 2.5765 2.6816 1.6497 H 1 UNL1 0.1536 43 H 2.6738 4.1727 0.6964 H 1 UNL1 0.1321 44 H 4.5264 3.1005 -0.7499 H 1 UNL1 0.1859 45 H 4.9826 3.3590 0.9431 H 1 UNL1 0.1588 46 H 2.1715 2.8214 -1.3380 H 1 UNL1 0.3161 47 H -2.5653 2.9048 -1.0659 H 1 UNL1 0.1907 48 H -1.2053 0.1652 1.9912 H 1 UNL1 0.1830 49 H 4.6022 1.2966 2.6436 H 1 UNL1 0.1890 50 H 5.3237 -3.0846 1.7928 H 1 UNL1 0.3398 51 HXT -6.3877 -2.5271 3.3280 H 1 UNL1 0.3599 52 HE1 -6.5676 -2.9787 -3.7780 H 1 UNL1 0.3582 53 H 5.7449 -5.2219 0.6830 H 1 UNL1 0.3035 54 H 6.0327 -5.2699 -1.0002 H 1 UNL1 0.3332 @BOND 1 52 6 1 2 6 30 1 3 8 34 2 4 7 30 2 5 30 18 1 6 1 28 1 7 34 14 ar 8 34 32 ar 9 14 35 ar 10 39 18 1 11 46 10 1 12 47 26 1 13 18 40 1 14 18 17 1 15 54 15 1 16 28 26 ar 17 28 22 ar 18 44 20 1 19 11 32 ar 20 11 25 ar 21 37 17 1 22 32 33 ar 23 26 21 ar 24 10 22 1 25 10 19 1 26 35 15 1 27 35 13 ar 28 15 53 1 29 17 38 1 30 17 16 1 31 22 29 ar 32 20 25 1 33 20 19 1 34 20 45 1 35 25 31 ar 36 21 23 1 37 21 27 ar 38 19 43 1 39 19 42 1 40 41 9 1 41 33 13 ar 42 33 12 ar 43 13 50 1 44 23 9 am 45 23 4 2 46 29 27 ar 47 29 2 1 48 9 16 1 49 16 36 1 50 16 24 1 51 27 48 1 52 31 12 ar 53 31 49 1 54 5 24 2 55 24 3 1 56 3 51 1