@MOLECULE n-{4-[2-(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)ethoxy]benzoyl}-l-glutamic acid 53 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.0064 -2.5866 0.1897 O.3 0 UNK0 -0.3089 2 O 7.5462 -0.8451 -0.1531 O.3 1 GLU1 -0.5446 3 OXT 5.9567 -1.5196 1.2661 O.2 1 GLU1 -0.5148 4 O 3.3550 -0.6668 -2.6256 O.2 0 UNK0 -0.5181 5 OE2 4.6945 3.7298 1.9703 O.3 1 GLU1 -0.5712 6 OE1 5.7131 3.9973 0.0064 O.2 1 GLU1 -0.5009 7 O -5.6309 -0.2775 -2.3198 O.2 0 UNK0 -0.3404 8 N 3.9783 -0.7409 -0.4566 N.am 1 GLU1 -0.6271 9 N -4.6610 -1.1693 0.2295 N.ar 0 UNK0 -0.2158 10 N -4.2481 0.8454 2.1484 N.ar 0 UNK0 -0.3852 11 N -5.1920 2.4332 0.6976 N.ar 0 UNK0 -0.5249 12 N -5.8744 1.8353 -1.5342 N.ar 0 UNK0 -0.6243 13 N -5.9764 4.0628 -0.8327 N.pl3 0 UNK0 -0.6032 14 CA 5.3299 -0.2797 -0.7517 C.3 1 GLU1 0.0397 15 CB 5.4702 1.2492 -0.6247 C.3 1 GLU1 -0.2806 16 CG 5.0497 1.7684 0.7489 C.3 1 GLU1 -0.3465 17 C 6.2603 -0.9599 0.2451 C.2 1 GLU1 0.6048 18 C 3.0618 -0.9461 -1.4812 C.2 0 UNK0 0.6079 19 C 1.7523 -1.4819 -1.0463 C.ar 0 UNK0 -0.2192 20 C -3.7367 -2.8671 1.7112 C.3 0 UNK0 -0.2841 21 C -2.2221 -3.0350 1.5315 C.3 0 UNK0 -0.0452 22 C -4.1263 -1.4503 1.4269 C.ar 0 UNK0 0.0709 23 C -0.7328 -2.3064 -0.1712 C.ar 0 UNK0 0.2793 24 CD 5.2148 3.2525 0.8067 C.2 1 GLU1 0.6462 25 C 0.6016 -1.0501 -1.7200 C.ar 0 UNK0 -0.0177 26 C 1.6524 -2.3979 0.0006 C.ar 0 UNK0 -0.0466 27 C -0.6492 -1.4633 -1.2931 C.ar 0 UNK0 -0.2567 28 C 0.4066 -2.8109 0.4593 C.ar 0 UNK0 -0.3173 29 C -4.9789 0.1039 -0.0440 C.ar 0 UNK0 -0.1119 30 C -4.7939 1.1182 0.9352 C.ar 0 UNK0 0.2890 31 C -3.9081 -0.4253 2.3894 C.ar 0 UNK0 0.0228 32 C -5.5115 0.4793 -1.3987 C.ar 0 UNK0 0.5936 33 C -5.7053 2.7254 -0.5881 C.ar 0 UNK0 0.5932 34 HA 5.6101 -0.5812 -1.8087 H 1 GLU1 0.2057 35 HB1 4.8527 1.7291 -1.4185 H 1 GLU1 0.1830 36 HB2 6.5158 1.5491 -0.8537 H 1 GLU1 0.1753 37 HG1 3.9909 1.5018 0.9699 H 1 GLU1 0.1906 38 HG2 5.6400 1.2974 1.5666 H 1 GLU1 0.1844 39 H 3.7621 -0.9338 0.5125 H 1 GLU1 0.3279 40 H -4.2763 -3.5576 1.0159 H 0 UNK0 0.1974 41 H -4.0336 -3.1690 2.7354 H 0 UNK0 0.1613 42 H -1.9112 -4.0917 1.6114 H 0 UNK0 0.1366 43 H -1.6463 -2.4130 2.2382 H 0 UNK0 0.1296 44 H 0.7023 -0.3794 -2.5805 H 0 UNK0 0.1759 45 H 2.5525 -2.8082 0.4699 H 0 UNK0 0.1551 46 H -1.5629 -1.1465 -1.7963 H 0 UNK0 0.1897 47 H 0.3346 -3.5196 1.2750 H 0 UNK0 0.1643 48 H -3.4572 -0.6351 3.3661 H 0 UNK0 0.1883 49 H -4.9753 3.1459 1.3852 H 0 UNK0 0.3415 50 H 8.1965 -1.2679 0.4642 H 1 GLU1 0.3598 51 HE2 4.7747 4.7093 2.0698 H 1 GLU1 0.3568 52 H -6.2370 4.6677 -0.0789 H 0 UNK0 0.3037 53 H -6.3924 4.2769 -1.7296 H 0 UNK0 0.3310 @BOND 1 4 18 2 2 44 25 1 3 7 32 2 4 34 14 1 5 46 27 1 6 53 13 1 7 25 27 ar 8 25 19 ar 9 12 32 ar 10 12 33 ar 11 18 19 1 12 18 8 am 13 35 15 1 14 32 29 ar 15 27 23 ar 16 19 26 ar 17 36 15 1 18 13 33 1 19 13 52 1 20 14 15 1 21 14 8 1 22 14 17 1 23 15 16 1 24 33 11 ar 25 8 39 1 26 23 1 1 27 23 28 ar 28 2 17 1 29 2 50 1 30 29 9 ar 31 29 30 ar 32 26 28 ar 33 26 45 1 34 6 24 2 35 1 21 1 36 9 22 ar 37 17 3 2 38 28 47 1 39 11 30 ar 40 11 49 1 41 16 24 1 42 16 37 1 43 16 38 1 44 24 5 1 45 30 10 ar 46 40 20 1 47 22 20 1 48 22 31 ar 49 21 42 1 50 21 20 1 51 21 43 1 52 20 41 1 53 5 51 1 54 10 31 ar 55 31 48 1