@MOLECULE n-(4-{[(2-amino-4-oxo-1,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}benzoyl)-l-glutamic acid 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 6.5814 -0.1859 1.4963 C.2 1 GLU1 0.6437 2 N 4.5853 -1.1580 0.4468 N.am 1 GLU1 -0.6576 3 OXT 5.9442 -0.3148 2.6780 O.3 1 GLU1 -0.4983 4 N -4.4119 2.7416 0.7271 N.ar 0 UNK0 -0.6017 5 C -5.5849 3.1773 0.1313 C.ar 0 UNK0 0.5864 6 N -6.4760 2.3299 -0.4304 N.ar 0 UNK0 -0.5342 7 C -6.1645 1.0172 -0.3962 C.ar 0 UNK0 0.2033 8 C -4.9973 0.4546 0.1384 C.ar 0 UNK0 -0.3894 9 C -4.0692 1.3341 0.7821 C.ar 0 UNK0 0.6331 10 O -3.0280 1.1188 1.3579 O.2 0 UNK0 -0.5009 11 CA 6.0365 -1.0030 0.3128 C.3 1 GLU1 -0.0151 12 CB 6.4470 -0.3418 -1.0179 C.3 1 GLU1 -0.2870 13 CD 8.6406 0.6414 -1.7134 C.2 1 GLU1 0.6415 14 CG 7.9032 -0.6384 -1.3780 C.3 1 GLU1 -0.4029 15 N -5.8767 4.5154 0.1256 N.pl3 0 UNK0 -0.5971 16 O 4.2849 1.0760 0.3074 O.2 0 UNK0 -0.4903 17 C -5.3486 -3.7226 -0.5521 C.ar 0 UNK0 -0.1583 18 C -4.1607 -3.2685 0.0215 C.ar 0 UNK0 -0.1280 19 C 0.1848 0.3807 -0.6824 C.ar 0 UNK0 -0.3161 20 C 0.3180 -1.4207 0.9629 C.ar 0 UNK0 -0.3164 21 C 1.5514 0.5549 -0.5904 C.ar 0 UNK0 0.0098 22 C 1.6889 -1.2414 1.0279 C.ar 0 UNK0 -0.0214 23 C -6.3433 -2.8149 -0.8979 C.ar 0 UNK0 -0.1205 24 C -2.6097 -1.5565 0.8934 C.3 0 UNK0 -0.0923 25 N -1.8076 -0.8330 -0.1125 N.pl3 0 UNK0 -0.4812 26 S -7.2569 -0.1840 -1.0615 S.2 0 UNK0 0.2532 27 C 3.7619 -0.0157 0.3165 C.2 0 UNK0 0.5993 28 C -0.4576 -0.6196 0.0932 C.ar 0 UNK0 0.3170 29 C 2.3172 -0.2657 0.2504 C.ar 0 UNK0 -0.2825 30 C -3.9413 -1.9152 0.2879 C.ar 0 UNK0 -0.0302 31 C -6.1227 -1.4699 -0.6433 C.ar 0 UNK0 -0.1661 32 C -4.9406 -0.9837 -0.0278 C.ar 0 UNK0 0.0619 33 OE2 8.7792 1.5182 -0.6999 O.3 1 GLU1 -0.5455 34 OE1 9.1049 0.9084 -2.7890 O.2 1 GLU1 -0.4654 35 O 7.5974 0.4624 1.4737 O.2 1 GLU1 -0.4965 36 H 4.2090 -2.0616 0.1944 H 1 GLU1 0.3132 37 HXT 5.0511 -0.7410 2.6024 H 1 GLU1 0.3564 38 H -3.7662 3.3848 1.1833 H 0 UNK0 0.3371 39 HA 6.5005 -2.0282 0.3854 H 1 GLU1 0.1644 40 HB1 6.2573 0.7573 -0.9615 H 1 GLU1 0.1948 41 HB2 5.7765 -0.6876 -1.8304 H 1 GLU1 0.1607 42 HG1 7.9609 -1.3283 -2.2460 H 1 GLU1 0.1773 43 HG2 8.4413 -1.1556 -0.5575 H 1 GLU1 0.1730 44 H -5.2169 5.2064 0.4125 H 0 UNK0 0.3182 45 H -6.7108 4.8275 -0.3462 H 0 UNK0 0.3389 46 H -5.4907 -4.7854 -0.7366 H 0 UNK0 0.1536 47 H -3.3813 -3.9952 0.2575 H 0 UNK0 0.1564 48 H -0.4042 1.0141 -1.3395 H 0 UNK0 0.1654 49 H -0.1562 -2.1716 1.5858 H 0 UNK0 0.1626 50 H 2.0477 1.3410 -1.1680 H 0 UNK0 0.1649 51 H 2.2758 -1.8581 1.7101 H 0 UNK0 0.1424 52 H -7.2653 -3.1644 -1.3606 H 0 UNK0 0.1592 53 H -2.7482 -0.9518 1.8253 H 0 UNK0 0.1747 54 H -2.0612 -2.4777 1.2046 H 0 UNK0 0.1512 55 H -2.3285 -0.0803 -0.5538 H 0 UNK0 0.3018 56 HE2 8.3552 1.2275 0.1537 H 1 GLU1 0.3796 @BOND 1 34 13 2 2 42 14 1 3 41 12 1 4 13 14 1 5 13 33 1 6 14 12 1 7 14 43 1 8 52 23 1 9 48 19 1 10 50 21 1 11 26 31 ar 12 26 7 ar 13 12 40 1 14 12 11 1 15 23 31 ar 16 23 17 ar 17 46 17 1 18 33 56 1 19 19 21 ar 20 19 28 ar 21 31 32 ar 22 21 29 ar 23 55 25 1 24 17 18 ar 25 6 7 ar 26 6 5 ar 27 7 8 ar 28 45 15 1 29 25 28 1 30 25 24 1 31 32 8 ar 32 32 30 ar 33 18 47 1 34 18 30 ar 35 28 20 ar 36 15 5 1 37 15 44 1 38 5 4 ar 39 8 9 ar 40 36 2 1 41 29 27 1 42 29 22 ar 43 30 24 1 44 16 27 2 45 11 39 1 46 11 2 1 47 11 1 1 48 27 2 am 49 4 9 ar 50 4 38 1 51 9 10 2 52 24 54 1 53 24 53 1 54 20 22 ar 55 20 49 1 56 22 51 1 57 35 1 2 58 1 3 1 59 37 3 1