@MOLECULE n-[4-({[(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}methyl)benzoyl]-l-glutamic acid 54 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 OXT -7.7862 0.4907 -1.8304 O.3 1 UNL1 -0.5445 2 O -5.0503 -2.0454 1.3298 O.2 1 UNL1 -0.5170 3 O -5.7529 0.2327 -2.7142 O.2 1 UNL1 -0.5073 4 OE1 -4.8495 4.5159 0.7854 O.3 1 UNL1 -0.5669 5 OE2 -6.2751 3.4691 2.1405 O.2 1 UNL1 -0.5036 6 O 5.8721 0.9639 -2.7691 O.2 1 UNL1 -0.3511 7 N -4.6943 -0.5629 -0.3297 N.am 1 UNL1 -0.6173 8 N 2.1497 -2.1726 0.2797 N.3 1 UNL1 -0.5234 9 N 4.8723 -0.7391 -0.6906 N.ar 1 UNL1 -0.2325 10 N 5.8389 -0.2283 1.8976 N.ar 1 UNL1 -0.3954 11 N 7.1702 1.5152 1.0546 N.ar 1 UNL1 -0.5306 12 N 7.1386 2.1048 -1.2881 N.ar 1 UNL1 -0.6290 13 N 8.4309 3.3271 0.1904 N.pl3 1 UNL1 -0.6157 14 CA -6.0773 -0.1017 -0.3073 C.3 1 UNL1 0.0370 15 CB -6.2604 1.1318 0.5929 C.3 1 UNL1 -0.2790 16 CG -5.3988 2.3213 0.1768 C.3 1 UNL1 -0.3448 17 C -0.2061 -2.8010 0.1022 C.ar 1 UNL1 0.0307 18 C 1.2151 -3.2773 -0.0470 C.3 1 UNL1 -0.1311 19 C -2.8656 -2.0018 0.3450 C.ar 1 UNL1 -0.1438 20 C -4.2789 -1.5797 0.5161 C.2 0 ACE0 0.5945 21 C -6.4668 0.2125 -1.7459 C.2 1 UNL1 0.6013 22 C 3.5482 -2.6183 0.0621 C.3 1 UNL1 -0.1028 23 C -0.8457 -2.8611 1.3410 C.ar 1 UNL1 -0.1653 24 C -0.9032 -2.3355 -1.0148 C.ar 1 UNL1 -0.1848 25 C -2.1748 -2.4633 1.4660 C.ar 1 UNL1 -0.0839 26 C -2.2345 -1.9506 -0.8988 C.ar 1 UNL1 -0.1138 27 C 4.4857 -1.4814 0.3586 C.ar 1 UNL1 0.0300 28 CD -5.5901 3.4357 1.1527 C.2 1 UNL1 0.6457 29 C 5.7460 0.2529 -0.4842 C.ar 1 UNL1 -0.1178 30 C 6.2414 0.5049 0.8251 C.ar 1 UNL1 0.3016 31 C 4.9602 -1.2129 1.6682 C.ar 1 UNL1 0.0607 32 C 6.2196 1.1010 -1.6310 C.ar 1 UNL1 0.5963 33 C 7.5592 2.2968 -0.0597 C.ar 1 UNL1 0.6068 34 HA -6.7449 -0.9294 0.0890 H 1 UNL1 0.2052 35 HB1 -6.0289 0.8418 1.6459 H 1 UNL1 0.1853 36 HB2 -7.3334 1.4210 0.6060 H 1 UNL1 0.1742 37 HG1 -4.3203 2.0449 0.1343 H 1 UNL1 0.1898 38 HG2 -5.6405 2.6680 -0.8520 H 1 UNL1 0.1837 39 H -4.0815 -0.1459 -1.0224 H 1 UNL1 0.3300 40 H 1.4195 -4.1106 0.6683 H 1 UNL1 0.1523 41 H 1.3778 -3.7003 -1.0657 H 1 UNL1 0.1288 42 H 3.7290 -2.9883 -0.9802 H 1 UNL1 0.1526 43 H 3.7478 -3.4728 0.7514 H 1 UNL1 0.1511 44 H 1.9448 -1.3324 -0.2677 H 1 UNL1 0.2723 45 H -0.3012 -3.2148 2.2155 H 1 UNL1 0.1645 46 H -0.4061 -2.2776 -1.9817 H 1 UNL1 0.1615 47 H -2.6826 -2.5167 2.4323 H 1 UNL1 0.1727 48 H -2.7754 -1.6315 -1.7923 H 1 UNL1 0.1605 49 H 4.6256 -1.7929 2.5379 H 1 UNL1 0.1977 50 HXT -8.0858 0.6921 -2.7541 H 1 UNL1 0.3601 51 H 7.5003 1.6765 1.9978 H 1 UNL1 0.3402 52 HE1 -4.9377 5.2827 1.4033 H 1 UNL1 0.3572 53 H 8.8514 3.4706 1.0764 H 1 UNL1 0.3125 54 H 8.7528 3.8770 -0.5924 H 1 UNL1 0.3443 @BOND 1 6 32 2 2 50 1 1 3 3 21 2 4 46 24 1 5 1 21 1 6 48 26 1 7 21 14 1 8 32 12 ar 9 32 29 ar 10 12 33 ar 11 41 18 1 12 39 7 1 13 24 26 ar 14 24 17 ar 15 42 22 1 16 26 19 ar 17 38 16 1 18 9 29 ar 19 9 27 ar 20 54 13 1 21 29 30 ar 22 7 14 1 23 7 20 am 24 14 34 1 25 14 15 1 26 44 8 1 27 33 13 1 28 33 11 ar 29 18 17 1 30 18 8 1 31 18 40 1 32 22 8 1 33 22 27 1 34 22 43 1 35 17 23 ar 36 37 16 1 37 16 15 1 38 16 28 1 39 13 53 1 40 19 20 1 41 19 25 ar 42 27 31 ar 43 20 2 2 44 15 36 1 45 15 35 1 46 4 28 1 47 4 52 1 48 30 11 ar 49 30 10 ar 50 11 51 1 51 28 5 2 52 23 25 ar 53 23 45 1 54 25 47 1 55 31 10 ar 56 31 49 1