@MOLECULE n-[4-({[(6r)-2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl]methyl}amino)benzoyl]-l-glutamic acid 55 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.2745 2.2295 0.7233 C.3 1 UNL1 0.0127 2 CA -5.2402 -1.1790 0.1226 C.3 1 UNL1 0.0308 3 C -1.0324 -0.3668 2.4186 C.ar 1 UNL1 0.0018 4 C -1.3220 0.7740 0.3045 C.ar 1 UNL1 -0.0272 5 C 0.2983 0.0102 2.4517 C.ar 1 UNL1 -0.2943 6 C 0.0087 1.1709 0.3258 C.ar 1 UNL1 -0.3104 7 C 2.8241 1.8045 0.3550 C.3 1 UNL1 -0.1529 8 CB -6.0725 -0.3527 -0.8777 C.3 1 UNL1 -0.2791 9 CG -6.2478 1.0790 -0.3726 C.3 1 UNL1 -0.3353 10 H 4.9246 0.7418 2.0982 H 1 UNL1 0.3091 11 H 6.1136 -0.0563 -3.0257 H 1 UNL1 0.3297 12 H 4.4808 1.8673 -2.3474 H 1 UNL1 0.2827 13 H 2.7573 0.6793 2.1167 H 1 UNL1 0.2985 14 H 6.3893 -2.4804 -3.5494 H 1 UNL1 0.2969 15 H 6.9833 -3.4563 -2.2974 H 1 UNL1 0.3256 16 H -3.3090 -0.8516 -0.6769 H 1 UNL1 0.3247 17 C -1.8469 0.0022 1.3398 C.ar 1 UNL1 -0.2397 18 C 0.8326 0.7967 1.4050 C.ar 1 UNL1 0.2795 19 O 5.7076 -1.5418 1.7724 O.2 1 UNL1 -0.4445 20 O -3.9225 -0.4601 2.4022 O.2 1 UNL1 -0.5273 21 O -4.4240 -3.2144 -0.9837 O.2 1 UNL1 -0.4954 22 OE1 -7.1973 1.6304 -2.5516 O.2 1 UNL1 -0.5113 23 C 4.9660 2.8314 -0.5398 C.3 1 UNL1 -0.1115 24 OXT -6.3998 -3.2332 0.0585 O.3 1 UNL1 -0.5557 25 OE2 -7.0992 3.1799 -0.9546 O.3 1 UNL1 -0.5697 26 C -3.2639 -0.4101 1.3829 C.2 0 ACE0 0.6089 27 C -5.2554 -2.6322 -0.3431 C.2 1 UNL1 0.5966 28 CD -6.8865 1.9218 -1.4274 C.2 1 UNL1 0.6452 29 C 5.8003 -1.1804 0.6238 C.ar 1 UNL1 0.5982 30 C 6.2527 -1.6611 -1.6512 C.ar 1 UNL1 0.5726 31 HXT -6.4684 -4.1847 -0.2060 H 1 UNL1 0.3591 32 HE2 -7.5246 3.7845 -1.6101 H 1 UNL1 0.3562 33 N 6.7657 -2.5199 -2.6216 N.pl3 1 UNL1 -0.6029 34 N -3.8573 -0.7220 0.1611 N.am 1 UNL1 -0.6147 35 N 2.1473 1.2454 1.5352 N.pl3 1 UNL1 -0.5146 36 C 5.4346 0.1938 0.1934 C.ar 1 UNL1 -0.1561 37 C 5.4758 0.5464 -1.1300 C.ar 1 UNL1 0.2551 38 N 5.1390 1.1411 1.1873 N.pl3 1 UNL1 -0.4695 39 N 5.8231 -0.4010 -2.1169 N.ar 1 UNL1 -0.5334 40 N 5.1894 1.8443 -1.6165 N.pl3 1 UNL1 -0.5064 41 N 6.1989 -2.0550 -0.3982 N.ar 1 UNL1 -0.6038 42 H 4.2364 3.0010 1.5372 H 1 UNL1 0.1698 43 H 4.3934 3.6924 -0.9349 H 1 UNL1 0.1441 44 H 5.9737 3.2145 -0.2366 H 1 UNL1 0.1791 45 H 2.2617 2.7032 0.0124 H 1 UNL1 0.1549 46 H 2.8347 1.0761 -0.4856 H 1 UNL1 0.1382 47 H -1.4608 -0.9551 3.2369 H 1 UNL1 0.1711 48 H -1.9556 1.0835 -0.5286 H 1 UNL1 0.1488 49 H 0.9287 -0.2847 3.2873 H 1 UNL1 0.1701 50 H 0.3968 1.7742 -0.4864 H 1 UNL1 0.1567 51 HA -5.6977 -1.1126 1.1574 H 1 UNL1 0.2128 52 HB1 -5.5957 -0.3520 -1.8808 H 1 UNL1 0.1687 53 HB2 -7.0635 -0.8309 -1.0264 H 1 UNL1 0.1705 54 HG1 -6.8531 1.1067 0.5619 H 1 UNL1 0.1902 55 HG2 -5.2672 1.5220 -0.0771 H 1 UNL1 0.1968 @BOND 1 14 33 1 2 11 39 1 3 33 15 1 4 33 30 1 5 22 28 2 6 12 40 1 7 39 30 ar 8 39 37 ar 9 52 8 1 10 30 41 ar 11 40 37 1 12 40 23 1 13 32 25 1 14 28 25 1 15 28 9 1 16 37 36 ar 17 53 8 1 18 21 27 2 19 43 23 1 20 8 9 1 21 8 2 1 22 16 34 1 23 23 44 1 24 23 1 1 25 48 4 1 26 50 6 1 27 46 7 1 28 41 29 ar 29 9 55 1 30 9 54 1 31 27 24 1 32 27 2 1 33 31 24 1 34 45 7 1 35 2 34 1 36 2 51 1 37 34 26 am 38 36 29 ar 39 36 38 1 40 4 6 ar 41 4 17 ar 42 6 18 ar 43 7 1 1 44 7 35 1 45 29 19 2 46 1 38 1 47 1 42 1 48 38 10 1 49 17 26 1 50 17 3 ar 51 26 20 2 52 18 35 1 53 18 5 ar 54 35 13 1 55 3 5 ar 56 3 47 1 57 5 49 1