@MOLECULE n-(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-l-alpha-glutamyl-l-alanine 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2883 -1.6148 -1.0160 O.2 1 GLU1111111111 -0.5278 2 O -2.4245 0.4249 2.2715 O.2 0 UNK0 -0.5383 3 OE1 -5.9030 4.6559 -1.3343 O.3 1 GLU1 -0.5739 4 OE2 -6.2630 2.9044 -2.6625 O.2 1 GLU1 -0.5070 5 O -7.4793 -2.6477 0.4859 O.3 2 ALA2 -0.5689 6 OXT -7.0843 -4.7691 -0.0593 O.2 2 ALA2 -0.4901 7 N -2.6297 0.8489 0.0614 N.am 1 GLU1 -0.6019 8 N -5.0673 -1.8048 0.3737 N.am 2 ALA2 -0.5950 9 N 3.3935 2.8669 1.1230 N.pl3 0 UNK0 -0.3890 10 N 5.2517 0.8347 -0.0411 N.ar 0 UNK0 -0.2628 11 N 5.6171 -1.3764 1.6985 N.ar 0 UNK0 -0.3206 12 N 6.4173 -2.6618 -0.0981 N.ar 0 UNK0 -0.5389 13 N 6.5336 -1.7184 -2.3610 N.ar 0 UNK0 -0.6254 14 N 5.8839 0.4575 -2.8163 N.pl3 0 UNK0 -0.5393 15 N 7.1782 -3.9099 -1.9100 N.pl3 0 UNK0 -0.5483 16 CA -4.0190 0.4081 0.0928 C.3 1 GLU1 0.0105 17 CB -4.8536 1.1504 -0.9631 C.3 1 GLU1 -0.2803 18 C -4.0621 -1.0945 -0.2412 C.2 1 GLU1 0.5464 19 CG -4.9678 2.6342 -0.6138 C.3 1 GLU1 -0.3341 20 CA -5.1888 -3.2406 0.1386 C.3 2 ALA2 0.0541 21 C -1.8827 0.7783 1.2427 C.2 0 UNK0 0.6102 22 C -0.4883 1.2492 1.1438 C.ar 0 UNK0 -0.2375 23 C 2.1412 2.2488 1.0734 C.ar 0 UNK0 0.2833 24 C 4.4872 2.2105 1.8426 C.3 0 UNK0 -0.0735 25 C -0.1459 2.2803 0.2642 C.ar 0 UNK0 -0.0350 26 C 0.4880 0.7095 1.9838 C.ar 0 UNK0 0.0046 27 C 1.1480 2.7677 0.2104 C.ar 0 UNK0 -0.2999 28 C 1.7866 1.1999 1.9518 C.ar 0 UNK0 -0.3074 29 CD -5.7698 3.3408 -1.6568 C.2 1 GLU1 0.6434 30 CB -4.4350 -4.0411 1.2045 C.3 2 ALA2 -0.4698 31 C 4.9675 0.9093 1.2458 C.ar 0 UNK0 -0.0187 32 C 3.8441 3.6066 -0.0683 C.3 0 UNK0 -0.2380 33 C -6.6488 -3.6717 0.1584 C.2 2 ALA2 0.6045 34 C 5.1484 -0.2270 2.1212 C.ar 0 UNK0 0.0504 35 C 5.7162 -0.3535 -0.5119 C.ar 0 UNK0 -0.2280 36 C 5.9246 -1.4862 0.3512 C.ar 0 UNK0 0.3782 37 C 6.0427 -0.5435 -1.9139 C.ar 0 UNK0 0.4867 38 C 6.6981 -2.7294 -1.4342 C.ar 0 UNK0 0.5765 39 HA -4.4317 0.5979 1.1248 H 1 GLU1 0.1842 40 HB1 -4.4117 1.0222 -1.9742 H 1 GLU1 0.1729 41 HB2 -5.8636 0.6939 -1.0389 H 1 GLU1 0.1680 42 H -2.1698 0.8107 -0.8396 H 1 GLU1 0.3227 43 HG1 -5.4297 2.7797 0.3880 H 1 GLU1 0.1856 44 HG2 -3.9577 3.1006 -0.5284 H 1 GLU1 0.1955 45 H -5.6870 -1.3933 1.0565 H 2 ALA2 0.3295 46 HA -4.7648 -3.4838 -0.8876 H 2 ALA2 0.2016 47 H 5.3482 2.9271 1.8980 H 0 UNK0 0.1672 48 H 4.1607 2.0559 2.9011 H 0 UNK0 0.1609 49 H -0.9077 2.7252 -0.3794 H 0 UNK0 0.1515 50 H 0.2286 -0.1070 2.6665 H 0 UNK0 0.1690 51 H 1.3827 3.5683 -0.4825 H 0 UNK0 0.1609 52 H 2.5265 0.7613 2.6148 H 0 UNK0 0.1607 53 HB1 -4.7567 -3.7959 2.2257 H 2 ALA2 0.1602 54 HB2 -4.5625 -5.1229 1.0639 H 2 ALA2 0.1701 55 HB3 -3.3560 -3.8239 1.1514 H 2 ALA2 0.1778 56 H 4.9193 3.8468 -0.0016 H 0 UNK0 0.1531 57 H 3.2967 4.5640 -0.1277 H 0 UNK0 0.1469 58 H 3.6953 3.0375 -1.0013 H 0 UNK0 0.1437 59 H 4.8937 -0.1540 3.1890 H 0 UNK0 0.1898 60 HE1 -6.4271 5.1765 -1.9895 H 1 GLU1 0.3565 61 H -8.4333 -2.9099 0.5226 H 2 ALA2 0.3610 62 H 6.0874 0.3113 -3.7864 H 0 UNK0 0.3266 63 H 5.4959 1.3328 -2.5174 H 0 UNK0 0.3279 64 H 7.3839 -4.0141 -2.8834 H 0 UNK0 0.3256 65 H 7.3228 -4.6784 -1.2832 H 0 UNK0 0.3311 @BOND 1 1 18 2 2 2 21 2 3 3 29 1 4 3 60 1 5 4 29 2 6 5 33 1 7 5 61 1 8 6 33 2 9 7 16 1 10 7 21 am 11 7 42 1 12 8 18 am 13 8 20 1 14 8 45 1 15 9 23 1 16 9 24 1 17 9 32 1 18 10 31 ar 19 10 35 ar 20 11 34 ar 21 11 36 ar 22 12 36 ar 23 12 38 ar 24 13 37 ar 25 13 38 ar 26 14 37 1 27 14 62 1 28 14 63 1 29 15 38 1 30 15 64 1 31 15 65 1 32 16 17 1 33 16 18 1 34 16 39 1 35 17 19 1 36 17 40 1 37 17 41 1 38 19 29 1 39 19 43 1 40 19 44 1 41 20 30 1 42 20 33 1 43 20 46 1 44 21 22 1 45 22 25 ar 46 22 26 ar 47 23 27 ar 48 23 28 ar 49 24 31 1 50 24 47 1 51 24 48 1 52 25 27 ar 53 25 49 1 54 26 28 ar 55 26 50 1 56 27 51 1 57 28 52 1 58 30 53 1 59 30 54 1 60 30 55 1 61 31 34 ar 62 32 56 1 63 32 57 1 64 32 58 1 65 34 59 1 66 35 36 ar 67 35 37 ar