@MOLECULE n-(4-{[(2-amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)methyl]amino}benzoyl)-l-glutamic acid 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CA 6.0462 1.0857 0.2299 C.3 1 UNL1 0.0345 2 C -4.7680 0.4737 -0.8029 C.ar 1 UNL1 0.0309 3 C -4.3602 -1.6541 0.2612 C.ar 1 UNL1 0.1450 4 C 1.6138 0.3956 2.0555 C.ar 1 UNL1 0.0006 5 C 1.8780 -0.1847 -0.2805 C.ar 1 UNL1 -0.0264 6 C 0.2399 0.2871 1.9376 C.ar 1 UNL1 -0.3155 7 C 0.5029 -0.3057 -0.4180 C.ar 1 UNL1 -0.3141 8 C -2.3973 -0.3790 -0.6548 C.3 1 UNL1 -0.0586 9 CB 6.7737 0.0621 -0.6675 C.3 1 UNL1 -0.2815 10 CG 6.8180 -1.3063 0.0131 C.3 1 UNL1 -0.3449 11 H -8.1280 -1.9088 0.9810 H 1 UNL1 0.3428 12 H -2.2679 0.1078 1.3946 H 1 UNL1 0.3082 13 H -10.4549 -1.2131 0.6053 H 1 UNL1 0.3042 14 H -10.7750 0.4058 0.1829 H 1 UNL1 0.3322 15 H 4.1386 1.3717 -0.6553 H 1 UNL1 0.3311 16 C -3.8694 -0.5102 -0.4048 C.ar 1 UNL1 -0.2138 17 C 2.4380 0.1749 0.9457 C.ar 1 UNL1 -0.2480 18 C -0.3328 -0.0731 0.6939 C.ar 1 UNL1 0.2960 19 O -6.8683 2.3333 -1.4971 O.2 1 UNL1 -0.4129 20 O 4.4959 -0.1659 2.0960 O.2 1 UNL1 -0.5423 21 O 5.7679 3.2083 -0.9715 O.2 1 UNL1 -0.4955 22 OE1 6.8406 -2.3536 -2.1902 O.2 1 UNL1 -0.5180 23 OXT 7.6102 2.8492 0.2405 O.3 1 UNL1 -0.5544 24 OE2 7.3837 -3.5416 -0.3878 O.3 1 UNL1 -0.5670 25 C 3.8974 0.2834 1.1372 C.2 0 ACE0 0.6141 26 C 6.4033 2.4860 -0.2525 C.2 1 UNL1 0.6009 27 CD 6.9987 -2.3889 -0.9980 C.2 1 UNL1 0.6501 28 C -7.1410 1.3127 -0.9188 C.ar 1 UNL1 0.6103 29 C -8.7936 -0.0872 0.0661 C.ar 1 UNL1 0.5892 30 HXT 7.9025 3.7531 -0.0392 H 1 UNL1 0.3600 31 HE2 7.4963 -4.3021 -1.0079 H 1 UNL1 0.3554 32 C -6.1255 0.3024 -0.5327 C.ar 1 UNL1 -0.3371 33 C -6.5278 -0.8709 0.1389 C.ar 1 UNL1 0.3940 34 N -10.0998 -0.2864 0.4843 N.pl3 1 UNL1 -0.6036 35 N 4.5971 0.9442 0.1376 N.am 1 UNL1 -0.6157 36 N -1.7037 -0.2625 0.6410 N.pl3 1 UNL1 -0.5379 37 N -7.8724 -1.0975 0.4270 N.ar 1 UNL1 -0.5290 38 N -5.6563 -1.8397 0.5369 N.ar 1 UNL1 -0.4514 39 N -8.4742 1.0093 -0.5799 N.ar 1 UNL1 -0.6146 40 H -4.4372 1.3823 -1.3214 H 1 UNL1 0.1879 41 H -3.6812 -2.4541 0.5974 H 1 UNL1 0.1905 42 H -2.0123 -1.2847 -1.1887 H 1 UNL1 0.1594 43 H -2.1704 0.4958 -1.3115 H 1 UNL1 0.1494 44 H 2.0669 0.6512 3.0184 H 1 UNL1 0.1668 45 H 2.5220 -0.3860 -1.1395 H 1 UNL1 0.1537 46 H -0.3968 0.4639 2.7994 H 1 UNL1 0.1643 47 H 0.0838 -0.5900 -1.3770 H 1 UNL1 0.1634 48 HA 6.3766 0.9592 1.3058 H 1 UNL1 0.2079 49 HB1 6.2657 -0.0107 -1.6548 H 1 UNL1 0.1779 50 HB2 7.8035 0.4101 -0.8888 H 1 UNL1 0.1626 51 HG1 7.6181 -1.3479 0.7856 H 1 UNL1 0.1879 52 HG2 5.8796 -1.5014 0.5930 H 1 UNL1 0.2110 @BOND 1 22 27 2 2 49 9 1 3 19 28 2 4 47 7 1 5 40 2 1 6 43 8 1 7 42 8 1 8 45 5 1 9 31 24 1 10 27 24 1 11 27 10 1 12 21 26 2 13 28 39 ar 14 28 32 ar 15 50 9 1 16 2 32 ar 17 2 16 ar 18 9 10 1 19 9 1 1 20 15 35 1 21 8 16 1 22 8 36 1 23 39 29 ar 24 32 33 ar 25 7 5 ar 26 7 18 ar 27 16 3 ar 28 5 17 ar 29 26 1 1 30 26 23 1 31 30 23 1 32 10 52 1 33 10 51 1 34 29 37 ar 35 29 34 1 36 35 1 1 37 35 25 am 38 33 37 ar 39 33 38 ar 40 14 34 1 41 1 48 1 42 3 38 ar 43 3 41 1 44 37 11 1 45 34 13 1 46 36 18 1 47 36 12 1 48 18 6 ar 49 17 25 1 50 17 4 ar 51 25 20 2 52 6 4 ar 53 6 46 1 54 4 44 1