@MOLECULE n-[4-({[(6r)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl]methyl}amino)benzoyl]-l-glutamic acid 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.0220 2.0884 -0.3907 C.3 1 UNL1 0.0235 2 CA -5.5585 -0.9814 0.5883 C.3 1 UNL1 0.0353 3 C 0.0604 1.0591 2.1671 C.ar 1 UNL1 -0.3147 4 C -0.2184 0.9244 -0.2574 C.ar 1 UNL1 -0.3308 5 C -1.2369 0.6118 2.3279 C.ar 1 UNL1 0.0203 6 C -1.5178 0.4835 -0.0718 C.ar 1 UNL1 -0.0121 7 C 2.5532 1.6236 -0.5469 C.3 1 UNL1 -0.1202 8 CB -6.4344 -0.5600 -0.6089 C.3 1 UNL1 -0.2804 9 CG -6.5510 0.9607 -0.7125 C.3 1 UNL1 -0.3332 10 H 4.1207 0.6566 -3.1236 H 1 UNL1 0.2933 11 H 5.5129 -1.4768 -3.1355 H 1 UNL1 0.3335 12 H 2.4221 1.9522 1.5308 H 1 UNL1 0.3348 13 H 5.5571 -4.0245 -2.6740 H 1 UNL1 0.2998 14 H 6.4905 -4.4001 -1.3126 H 1 UNL1 0.3251 15 H -3.6949 -1.0004 -0.3966 H 1 UNL1 0.3190 16 C 0.5797 1.2453 0.8633 C.ar 1 UNL1 0.3042 17 C -2.0443 0.3335 1.2126 C.ar 1 UNL1 -0.2606 18 O 5.8076 -1.1060 1.8701 O.2 1 UNL1 -0.4471 19 O 4.4051 2.4075 2.2605 O.2 1 UNL1 -0.5404 20 O -4.0307 0.1970 2.5025 O.2 1 UNL1 -0.5360 21 O -4.8211 -3.2955 0.2414 O.2 1 UNL1 -0.5020 22 OE1 -7.6440 0.6005 -2.8636 O.2 1 UNL1 -0.5144 23 C 4.7099 2.1713 -1.7826 C.3 1 UNL1 -0.1229 24 OXT -6.7335 -2.9016 1.3235 O.3 1 UNL1 -0.5542 25 OE2 -7.3784 2.6701 -2.0930 O.3 1 UNL1 -0.5677 26 C -3.4508 -0.0295 1.4588 C.2 0 ACE0 0.6149 27 C -5.6139 -2.5050 0.6765 C.2 1 UNL1 0.5950 28 CD -7.2378 1.3214 -1.9899 C.2 1 UNL1 0.6441 29 C 5.6462 -1.1790 0.6763 C.ar 1 UNL1 0.6047 30 C 5.7687 -2.4927 -1.2955 C.ar 1 UNL1 0.5698 31 HXT -6.8177 -3.8850 1.4103 H 1 UNL1 0.3582 32 HE2 -7.8257 2.9554 -2.9271 H 1 UNL1 0.3559 33 C 5.0340 1.4848 1.7863 C.2 1 UNL1 0.5049 34 N 6.1433 -3.6727 -1.9361 N.pl3 1 UNL1 -0.6028 35 N -4.1684 -0.5917 0.3955 N.am 1 UNL1 -0.6186 36 N 1.8280 1.8156 0.7148 N.pl3 1 UNL1 -0.5226 37 C 5.1924 -0.0394 -0.1633 C.ar 1 UNL1 -0.1608 38 C 5.1162 -0.1923 -1.5300 C.ar 1 UNL1 0.3006 39 N 4.8135 1.1734 0.4382 N.am 1 UNL1 -0.4547 40 N 4.8387 0.8542 -2.4308 N.pl3 1 UNL1 -0.5078 41 N 5.3429 -1.4429 -2.1362 N.ar 1 UNL1 -0.5323 42 N 5.8658 -2.3922 0.0069 N.ar 1 UNL1 -0.5922 43 H 4.0323 3.1097 0.0928 H 1 UNL1 0.1949 44 H 4.1737 2.8690 -2.4575 H 1 UNL1 0.1553 45 H 5.7430 2.5804 -1.6464 H 1 UNL1 0.1764 46 H 5.7893 0.9020 2.3343 H 1 UNL1 0.1948 47 H 2.0576 2.2306 -1.3411 H 1 UNL1 0.1495 48 H 2.5158 0.5563 -0.8660 H 1 UNL1 0.1431 49 H 0.6826 1.2752 3.0326 H 1 UNL1 0.1722 50 H 0.1659 1.0459 -1.2624 H 1 UNL1 0.1533 51 H -1.6506 0.4681 3.3336 H 1 UNL1 0.1725 52 H -2.1282 0.2702 -0.9519 H 1 UNL1 0.1416 53 HA -5.9592 -0.5347 1.5481 H 1 UNL1 0.2121 54 HB1 -6.0265 -0.9747 -1.5566 H 1 UNL1 0.1681 55 HB2 -7.4448 -1.0106 -0.5028 H 1 UNL1 0.1707 56 HG1 -7.0999 1.3870 0.1563 H 1 UNL1 0.1887 57 HG2 -5.5446 1.4438 -0.6682 H 1 UNL1 0.1986 @BOND 1 11 41 1 2 10 40 1 3 32 25 1 4 22 28 2 5 13 34 1 6 44 23 1 7 40 23 1 8 40 38 1 9 41 38 ar 10 41 30 ar 11 25 28 1 12 28 9 1 13 34 14 1 14 34 30 1 15 23 45 1 16 23 1 1 17 54 8 1 18 38 37 ar 19 47 7 1 20 30 42 ar 21 50 4 1 22 52 6 1 23 48 7 1 24 9 57 1 25 9 8 1 26 9 56 1 27 8 55 1 28 8 2 1 29 7 1 1 30 7 36 1 31 15 35 1 32 1 43 1 33 1 39 1 34 4 6 ar 35 4 16 ar 36 37 39 1 37 37 29 ar 38 6 17 ar 39 42 29 ar 40 21 27 2 41 35 2 1 42 35 26 am 43 39 33 am 44 2 27 1 45 2 53 1 46 29 18 2 47 27 24 1 48 36 16 1 49 36 12 1 50 16 3 ar 51 17 26 1 52 17 5 ar 53 24 31 1 54 26 20 2 55 33 19 2 56 33 46 1 57 3 5 ar 58 3 49 1 59 5 51 1