@MOLECULE n-(4-{[2-(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]amino}benzoyl)-l-glutamic acid 54 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 OXT -6.7964 -3.0434 1.0129 O.3 1 UNL1 -0.5495 2 O -3.9678 0.6623 2.4942 O.2 1 UNL1 -0.5384 3 O -4.8854 -3.1097 -0.1368 O.2 1 UNL1 -0.5083 4 OE1 -7.7055 0.8918 -2.9007 O.3 1 UNL1 -0.5697 5 OE2 -8.4694 1.4855 -0.8928 O.2 1 UNL1 -0.5040 6 O 4.9859 -1.6280 -2.4001 O.2 1 UNL1 -0.3477 7 N -4.1968 -0.5854 0.6330 N.am 1 UNL1 -0.6246 8 N 1.6567 1.6773 -0.4565 N.pl3 1 UNL1 -0.5304 9 N 4.6736 0.8165 -0.9720 N.ar 1 UNL1 -0.2479 10 N 6.4178 1.2184 1.1923 N.ar 1 UNL1 -0.3847 11 N 7.3418 -0.9100 0.8511 N.ar 1 UNL1 -0.5285 12 N 6.5794 -2.3381 -0.9430 N.ar 1 UNL1 -0.6268 13 N 8.2385 -3.0732 0.5021 N.pl3 1 UNL1 -0.6146 14 CA -5.5193 -1.0479 1.0299 C.3 1 UNL1 0.0393 15 CB -6.6442 -0.1756 0.4475 C.3 1 UNL1 -0.2796 16 CG -6.6213 -0.0982 -1.0786 C.3 1 UNL1 -0.3433 17 C 2.3460 2.9001 -0.0234 C.3 1 UNL1 -0.0632 18 C 3.7090 3.0205 -0.7320 C.3 1 UNL1 -0.2923 19 C -2.0982 0.5653 1.0062 C.ar 1 UNL1 -0.2635 20 C 0.4546 1.3095 0.1081 C.ar 1 UNL1 0.3064 21 C -3.4601 0.2424 1.4724 C.2 0 ACE0 0.6186 22 C -5.6506 -2.4890 0.5519 C.2 1 UNL1 0.6016 23 C 4.6699 1.9695 -0.2802 C.ar 1 UNL1 0.0475 24 C -1.5656 1.8100 1.3488 C.ar 1 UNL1 0.0095 25 C -1.3234 -0.3330 0.2631 C.ar 1 UNL1 -0.0214 26 C -0.3040 2.1881 0.9133 C.ar 1 UNL1 -0.3386 27 C -0.0667 0.0243 -0.1892 C.ar 1 UNL1 -0.3129 28 CD -7.6925 0.8365 -1.5405 C.2 1 UNL1 0.6459 29 C 5.5500 -0.1327 -0.6296 C.ar 1 UNL1 -0.1113 30 C 5.5537 2.1663 0.8123 C.ar 1 UNL1 0.0334 31 C 6.4278 0.0657 0.4735 C.ar 1 UNL1 0.2957 32 C 5.6392 -1.4085 -1.4205 C.ar 1 UNL1 0.5963 33 C 7.3518 -2.1078 0.0942 C.ar 1 UNL1 0.6109 34 HA -5.6103 -1.0176 2.1622 H 1 UNL1 0.2050 35 HB1 -6.5531 0.8503 0.8784 H 1 UNL1 0.1850 36 HB2 -7.6274 -0.5519 0.8014 H 1 UNL1 0.1722 37 HG1 -5.6335 0.2590 -1.4515 H 1 UNL1 0.1908 38 HG2 -6.7601 -1.0970 -1.5444 H 1 UNL1 0.1825 39 H -3.8226 -0.9466 -0.2333 H 1 UNL1 0.3273 40 H 2.4753 2.9168 1.0825 H 1 UNL1 0.1369 41 H 1.7161 3.7823 -0.2997 H 1 UNL1 0.1520 42 H 3.5557 2.9331 -1.8369 H 1 UNL1 0.1946 43 H 4.1257 4.0357 -0.5745 H 1 UNL1 0.1623 44 H 2.2559 0.9703 -0.8763 H 1 UNL1 0.3311 45 H -2.1575 2.4919 1.9690 H 1 UNL1 0.1637 46 H -1.7005 -1.3352 0.0445 H 1 UNL1 0.1536 47 H 0.0863 3.1590 1.1931 H 1 UNL1 0.1580 48 H 0.5252 -0.6790 -0.7697 H 1 UNL1 0.1717 49 H 5.5667 3.0999 1.3880 H 1 UNL1 0.1926 50 H 7.9326 -0.7472 1.6595 H 1 UNL1 0.3424 51 HXT -6.9130 -3.9891 0.7390 H 1 UNL1 0.3585 52 HE1 -8.3953 1.4998 -3.2633 H 1 UNL1 0.3558 53 H 8.8783 -2.9401 1.2506 H 1 UNL1 0.3153 54 H 8.2905 -3.9283 -0.0291 H 1 UNL1 0.3448 @BOND 1 52 4 1 2 4 28 1 3 6 32 2 4 42 18 1 5 38 16 1 6 28 16 1 7 28 5 2 8 37 16 1 9 32 12 ar 10 32 29 ar 11 16 15 1 12 9 29 ar 13 9 23 ar 14 12 33 ar 15 44 8 1 16 48 27 1 17 18 43 1 18 18 23 1 19 18 17 1 20 29 31 ar 21 8 17 1 22 8 20 1 23 41 17 1 24 23 30 ar 25 39 7 1 26 27 20 ar 27 27 25 ar 28 3 22 2 29 54 13 1 30 17 40 1 31 46 25 1 32 33 13 1 33 33 11 ar 34 20 26 ar 35 25 19 ar 36 15 36 1 37 15 35 1 38 15 14 1 39 31 11 ar 40 31 10 ar 41 13 53 1 42 22 1 1 43 22 14 1 44 7 14 1 45 7 21 am 46 51 1 1 47 30 10 ar 48 30 49 1 49 11 50 1 50 26 47 1 51 26 24 ar 52 19 24 ar 53 19 21 1 54 14 34 1 55 24 45 1 56 21 2 2