@MOLECULE n-[4-({[(2,4-diamino-6-pteridinyl)methyl]amino}methyl)benzoyl]-l-glutamic acid 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.3002 -0.4890 -0.5673 O.3 1 UNL1111111111 -0.5439 2 O -4.6438 -1.5977 2.0700 O.2 1 UNL1111111111 -0.5081 3 OXT -6.6565 -0.2503 -2.0619 O.2 1 UNL1111111111 -0.5125 4 OE1 -4.9550 4.4856 -0.8404 O.3 1 UNL1111111111 -0.5661 5 OE2 -6.5532 4.1852 0.6837 O.2 1 UNL1111111111 -0.5043 6 N -4.8274 -0.6375 0.0338 N.am 1 UNL1111111111 -0.6143 7 N 2.1264 -2.0395 -0.1230 N.3 1 UNL1111111111 -0.5392 8 N 5.2776 -0.7474 -0.9712 N.ar 1 UNL1111111111 -0.2812 9 N 5.1900 0.0235 1.7573 N.ar 1 UNL1111111111 -0.3421 10 N 6.9610 1.5353 1.3866 N.ar 1 UNL1111111111 -0.5441 11 N 7.9516 1.7748 -0.8479 N.ar 1 UNL1111111111 -0.6318 12 N 7.2098 0.5271 -2.6549 N.pl3 1 UNL1111111111 -0.5416 13 N 8.7063 3.0197 0.9747 N.pl3 1 UNL1111111111 -0.5545 14 CA -6.1540 -0.1124 0.3349 C.3 1 UNL1111111111 0.0338 15 CB -6.1330 1.3799 0.7186 C.3 1 UNL1111111111 -0.2856 16 CG -5.4480 2.2584 -0.3271 C.3 1 UNL1111111111 -0.3506 17 C -0.2260 -2.6781 -0.0735 C.ar 1 UNL1111111111 0.0150 18 C 1.1652 -3.1262 -0.4340 C.3 1 UNL1111111111 -0.1279 19 C -2.7888 -1.8343 0.5882 C.ar 1 UNL1111111111 -0.1447 20 C -4.1436 -1.3774 0.9874 C.2 0 ACE0 0.5916 21 C -7.0104 -0.2892 -0.9132 C.2 1 UNL1 0.6081 22 C 3.4823 -2.3521 -0.6330 C.3 1 UNL1 -0.1012 23 C -0.4586 -2.0556 1.1553 C.ar 1 UNL1 -0.1530 24 C -1.2809 -2.8938 -0.9620 C.ar 1 UNL1 -0.1888 25 C -1.7417 -1.6342 1.4886 C.ar 1 UNL1 -0.0954 26 C -2.5665 -2.4738 -0.6302 C.ar 1 UNL1 -0.1132 27 C 4.4205 -1.2894 -0.1267 C.ar 1 UNL1 0.0192 28 CD -5.7493 3.6989 -0.0660 C.2 1 UNL1 0.6460 29 C 6.1307 0.1950 -0.4823 C.ar 1 UNL1 -0.2333 30 C 4.3798 -0.8856 1.2623 C.ar 1 UNL1 0.0792 31 C 6.1121 0.6034 0.8955 C.ar 1 UNL1 0.3797 32 C 7.1083 0.8403 -1.3381 C.ar 1 UNL1 0.4885 33 C 7.8437 2.0803 0.4954 C.ar 1 UNL1 0.5764 34 HA -6.6048 -0.7007 1.1940 H 1 UNL1 0.2108 35 HB1 -5.6229 1.4908 1.7010 H 1 UNL1 0.1763 36 HB2 -7.1753 1.7274 0.8997 H 1 UNL1 0.1796 37 HG1 -4.3470 2.0930 -0.3286 H 1 UNL1 0.1885 38 HG2 -5.7736 1.9975 -1.3619 H 1 UNL1 0.1943 39 H -4.4270 -0.4079 -0.8645 H 1 UNL1 0.3287 40 H 1.4415 -4.0137 0.1881 H 1 UNL1 0.1620 41 H 1.2196 -3.4573 -1.4955 H 1 UNL1 0.1254 42 H 3.5303 -2.4260 -1.7439 H 1 UNL1 0.1431 43 H 3.7999 -3.3449 -0.2318 H 1 UNL1 0.1601 44 H 1.7970 -1.1485 -0.4983 H 1 UNL1 0.2664 45 H 0.3721 -1.8995 1.8479 H 1 UNL1 0.1807 46 H -1.1056 -3.3897 -1.9148 H 1 UNL1 0.1571 47 H -1.9346 -1.1565 2.4517 H 1 UNL1 0.1706 48 H -3.3917 -2.6551 -1.3194 H 1 UNL1 0.1610 49 H 3.6406 -1.3392 1.9423 H 1 UNL1 0.2072 50 H -8.9128 -0.5936 -1.3396 H 1 UNL1 0.3598 51 HE1 -5.1146 5.4536 -0.7185 H 1 UNL1 0.3575 52 H 6.5905 -0.1560 -3.0519 H 1 UNL1 0.3314 53 H 7.8856 0.9784 -3.2403 H 1 UNL1 0.3241 54 H 9.3723 3.4516 0.3672 H 1 UNL1 0.3245 55 H 8.6692 3.2837 1.9413 H 1 UNL1 0.3306 @BOND 1 1 21 1 2 1 50 1 3 2 20 2 4 3 21 2 5 4 28 1 6 4 51 1 7 5 28 2 8 6 14 1 9 6 20 am 10 6 39 1 11 7 18 1 12 7 22 1 13 7 44 1 14 8 27 ar 15 8 29 ar 16 9 30 ar 17 9 31 ar 18 10 31 ar 19 10 33 ar 20 11 32 ar 21 11 33 ar 22 12 32 1 23 12 52 1 24 12 53 1 25 13 33 1 26 13 54 1 27 13 55 1 28 14 15 1 29 14 21 1 30 14 34 1 31 15 16 1 32 15 35 1 33 15 36 1 34 16 28 1 35 16 37 1 36 16 38 1 37 17 18 1 38 17 23 ar 39 17 24 ar 40 18 40 1 41 18 41 1 42 19 20 1 43 19 25 ar 44 19 26 ar 45 22 27 1 46 22 42 1 47 22 43 1 48 23 25 ar 49 23 45 1 50 24 26 ar 51 24 46 1 52 25 47 1 53 26 48 1 54 27 30 ar 55 29 31 ar 56 29 32 ar 57 30 49 1