@MOLECULE n-{4-[3-(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)propyl]benzoyl}-l-glutamic acid 55 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.3015 -0.2721 -2.6706 O.2 1 UNL1 -0.5156 2 O 6.9512 -3.1350 0.2499 O.3 1 UNL1 -0.5483 3 OXT 4.9723 -2.8387 1.2374 O.2 1 UNL1 -0.5099 4 OE2 7.2850 1.8834 2.7789 O.3 1 UNL1 -0.5701 5 OE1 8.3409 1.8344 0.8193 O.2 1 UNL1 -0.5015 6 O -6.3534 -0.6051 -2.2526 O.2 1 UNL1 -0.3501 7 N 4.3153 -0.7942 -0.4765 N.am 1 UNL1 -0.6199 8 N -4.9822 1.1295 -0.4547 N.ar 1 UNL1 -0.2379 9 N -5.5150 0.7630 2.2815 N.ar 1 UNL1 -0.3868 10 N -7.0402 -0.9502 1.7571 N.ar 1 UNL1 -0.5320 11 N -7.4291 -1.6221 -0.5300 N.ar 1 UNL1 -0.6325 12 N -8.5550 -2.6851 1.1983 N.pl3 1 UNL1 -0.6193 13 C -1.9760 2.3976 -0.0149 C.3 1 UNL1 -0.2485 14 C -1.8027 1.3499 -1.1228 C.3 1 UNL1 -0.2976 15 C -3.4157 2.9359 0.0097 C.3 1 UNL1 -0.2658 16 CA 5.6768 -1.3135 -0.5517 C.3 1 UNL1 0.0401 17 C -0.3751 0.9198 -1.2275 C.ar 1 UNL1 0.0643 18 CB 6.7305 -0.2627 -0.1532 C.3 1 UNL1 -0.2800 19 C 2.2774 0.0956 -1.4549 C.ar 1 UNL1 -0.1631 20 C -4.3785 1.8860 0.4761 C.ar 1 UNL1 0.0664 21 C 0.4847 1.5667 -2.1192 C.ar 1 UNL1 -0.2000 22 C 0.0966 -0.1426 -0.4525 C.ar 1 UNL1 -0.1918 23 CG 6.4900 0.3030 1.2466 C.3 1 UNL1 -0.3456 24 C 3.6888 -0.3273 -1.6239 C.2 0 ACE0 0.5966 25 C 1.8087 1.1549 -2.2354 C.ar 1 UNL1 -0.0735 26 C 1.4178 -0.5592 -0.5721 C.ar 1 UNL1 -0.1055 27 C 5.7723 -2.4918 0.4094 C.2 1 UNL1 0.6027 28 C -4.6466 1.6887 1.8583 C.ar 1 UNL1 0.0223 29 C -5.8467 0.1883 -0.0534 C.ar 1 UNL1 -0.1126 30 C -6.1256 0.0085 1.3282 C.ar 1 UNL1 0.2868 31 CD 7.4761 1.3898 1.5257 C.2 1 UNL1 0.6454 32 C -6.5337 -0.6825 -1.0692 C.ar 1 UNL1 0.5959 33 C -7.6574 -1.7412 0.7594 C.ar 1 UNL1 0.6119 34 H -1.2656 3.2327 -0.1747 H 1 UNL1 0.1459 35 H -1.7095 1.9611 0.9657 H 1 UNL1 0.1404 36 H -2.1694 1.7540 -2.0897 H 1 UNL1 0.1668 37 H -2.4653 0.4788 -0.9311 H 1 UNL1 0.1688 38 H -3.4721 3.8327 0.6604 H 1 UNL1 0.1501 39 H -3.6995 3.2880 -1.0101 H 1 UNL1 0.1804 40 HA 5.8894 -1.6636 -1.6108 H 1 UNL1 0.2073 41 HB1 6.7265 0.5574 -0.9066 H 1 UNL1 0.1847 42 HB2 7.7481 -0.7054 -0.2195 H 1 UNL1 0.1744 43 H 3.8419 -0.8577 0.4144 H 1 UNL1 0.3283 44 HG1 6.5661 -0.4897 2.0251 H 1 UNL1 0.1840 45 HG2 5.4575 0.7100 1.3435 H 1 UNL1 0.1892 46 H 0.1159 2.3868 -2.7322 H 1 UNL1 0.1603 47 H -0.5736 -0.6546 0.2370 H 1 UNL1 0.1610 48 H 2.4835 1.6429 -2.9438 H 1 UNL1 0.1701 49 H 1.7633 -1.4131 0.0119 H 1 UNL1 0.1563 50 H -4.1531 2.2865 2.6344 H 1 UNL1 0.1910 51 H -7.2312 -1.0419 2.7474 H 1 UNL1 0.3402 52 H 7.0754 -3.9012 0.8665 H 1 UNL1 0.3603 53 HE2 7.9165 2.6042 3.0195 H 1 UNL1 0.3572 54 H -8.7475 -2.8501 2.1594 H 1 UNL1 0.3146 55 H -8.9777 -3.2933 0.5145 H 1 UNL1 0.3438 @BOND 1 48 25 1 2 46 21 1 3 1 24 2 4 6 32 2 5 25 21 ar 6 25 19 ar 7 21 17 ar 8 36 14 1 9 24 19 1 10 24 7 am 11 40 16 1 12 19 26 ar 13 17 14 1 14 17 22 ar 15 14 37 1 16 14 13 1 17 32 11 ar 18 32 29 ar 19 39 15 1 20 41 18 1 21 26 22 ar 22 26 49 1 23 16 7 1 24 16 18 1 25 16 27 1 26 11 33 ar 27 7 43 1 28 8 29 ar 29 8 20 ar 30 22 47 1 31 42 18 1 32 34 13 1 33 18 23 1 34 29 30 ar 35 13 15 1 36 13 35 1 37 15 20 1 38 15 38 1 39 2 27 1 40 2 52 1 41 27 3 2 42 20 28 ar 43 55 12 1 44 33 12 1 45 33 10 ar 46 5 31 2 47 12 54 1 48 23 45 1 49 23 31 1 50 23 44 1 51 30 10 ar 52 30 9 ar 53 31 4 1 54 10 51 1 55 28 9 ar 56 28 50 1 57 4 53 1