@MOLECULE n-[4-({[(6s)-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 -3.8873 -0.4069 1.0335 C.3 1 UNL1 0.0042 2 CA 6.1615 -0.8219 -0.1932 C.3 1 UNL1 0.0339 3 C 1.5595 -1.3297 -1.5673 C.ar 1 UNL1 -0.0006 4 C 1.8816 -0.1101 0.5001 C.ar 1 UNL1 -0.0300 5 C 0.2021 -1.4189 -1.3143 C.ar 1 UNL1 -0.3118 6 C 0.5222 -0.1828 0.7676 C.ar 1 UNL1 -0.3067 7 C -2.3614 -0.1809 1.1172 C.3 1 UNL1 -0.1072 8 CB 6.7581 0.4715 0.4008 C.3 1 UNL1 -0.2820 9 CG 6.4673 1.6606 -0.5151 C.3 1 UNL1 -0.3444 10 H -6.5331 0.4377 -3.3023 H 1 UNL1 0.3607 11 H -3.9712 0.2255 -0.9750 H 1 UNL1 0.2806 12 H -6.5737 -0.0492 3.0776 H 1 UNL1 0.3255 13 H -2.2676 -1.3261 -0.6478 H 1 UNL1 0.2991 14 H -10.4666 0.2996 0.6010 H 1 UNL1 0.3251 15 H -10.4239 0.4341 -1.1225 H 1 UNL1 0.3258 16 H 4.4111 -1.2141 0.9423 H 1 UNL1 0.3314 17 C -6.5706 0.3477 -1.3585 C.ar 1 UNL1 0.4772 18 C -8.5801 0.3129 -0.2188 C.ar 1 UNL1 0.5808 19 C 2.4055 -0.6853 -0.6580 C.ar 1 UNL1 -0.2438 20 C -0.3324 -0.8477 -0.1353 C.ar 1 UNL1 0.2870 21 O 4.2709 -0.2705 -2.0827 O.2 1 UNL1 -0.5395 22 OXT 6.3655 -2.6693 1.4101 O.2 1 UNL1 -0.4955 23 OE2 6.4395 3.1164 1.4423 O.2 1 UNL1 -0.5187 24 C -4.5719 0.1141 2.3325 C.3 1 UNL1 -0.0860 25 O -5.9002 0.3877 -2.5239 O.3 1 UNL1 -0.4470 26 O 8.0214 -2.2607 -0.0330 O.3 1 UNL1 -0.5547 27 OE1 6.6508 3.9919 -0.5933 O.3 1 UNL1 -0.5666 28 C 3.8403 -0.5934 -0.9924 C.2 0 ACE0 0.6127 29 C 6.8044 -2.0130 0.5052 C.2 1 UNL1 0.6009 30 CD 6.5154 2.9379 0.2548 C.2 1 UNL1 0.6502 31 H 8.4939 -3.0268 0.3801 H 1 UNL1 0.3598 32 HE1 6.6659 4.8692 -0.1399 H 1 UNL1 0.3554 33 C -5.8398 0.2648 -0.1668 C.ar 1 UNL1 -0.2398 34 C -6.6209 0.1550 1.0242 C.ar 1 UNL1 0.4449 35 N -9.9447 0.3811 -0.2471 N.pl3 1 UNL1 -0.5763 36 N 4.7226 -0.9005 0.0335 N.am 1 UNL1 -0.6155 37 N -7.9812 0.1979 1.0080 N.ar 1 UNL1 -0.6255 38 N -7.9201 0.3705 -1.4221 N.ar 1 UNL1 -0.6428 39 N -1.6836 -1.0331 0.1251 N.pl3 1 UNL1 -0.5273 40 N -4.4284 0.4105 -0.0825 N.pl3 1 UNL1 -0.4632 41 N -6.0211 -0.1077 2.2334 N.pl3 1 UNL1 -0.4930 42 H -4.1137 -1.4989 0.9190 H 1 UNL1 0.1508 43 H -4.1912 -0.4369 3.2194 H 1 UNL1 0.1490 44 H -4.3434 1.1977 2.4650 H 1 UNL1 0.1557 45 H -2.1251 0.8988 0.9574 H 1 UNL1 0.1606 46 H -1.9898 -0.4582 2.1308 H 1 UNL1 0.1525 47 H 1.9789 -1.7553 -2.4838 H 1 UNL1 0.1656 48 H 2.5386 0.4133 1.1981 H 1 UNL1 0.1534 49 H -0.4506 -1.9264 -2.0185 H 1 UNL1 0.1644 50 H 0.1290 0.2686 1.6719 H 1 UNL1 0.1629 51 HA 6.3785 -0.8713 -1.3039 H 1 UNL1 0.2082 52 HB1 6.3437 0.6528 1.4174 H 1 UNL1 0.1777 53 HB2 7.8523 0.3583 0.5423 H 1 UNL1 0.1626 54 HG1 7.1712 1.6889 -1.3767 H 1 UNL1 0.1883 55 HG2 5.4615 1.5650 -0.9986 H 1 UNL1 0.2106 @BOND 1 10 25 1 2 25 17 1 3 47 3 1 4 21 28 2 5 49 5 1 6 3 5 ar 7 3 19 ar 8 38 17 ar 9 38 18 ar 10 54 9 1 11 17 33 ar 12 5 20 ar 13 51 2 1 14 15 35 1 15 55 9 1 16 28 19 1 17 28 36 am 18 11 40 1 19 19 4 ar 20 13 39 1 21 27 32 1 22 27 30 1 23 9 30 1 24 9 8 1 25 35 18 1 26 35 14 1 27 18 37 ar 28 2 36 1 29 2 8 1 30 2 29 1 31 33 40 1 32 33 34 ar 33 20 39 1 34 20 6 ar 35 40 1 1 36 26 31 1 37 26 29 1 38 36 16 1 39 39 7 1 40 30 23 2 41 8 53 1 42 8 52 1 43 4 6 ar 44 4 48 1 45 29 22 2 46 6 50 1 47 42 1 1 48 45 7 1 49 37 34 ar 50 34 41 1 51 1 7 1 52 1 24 1 53 7 46 1 54 41 24 1 55 41 12 1 56 24 44 1 57 24 43 1