@MOLECULE n-(3-bromo-5-chloro-4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-l-glutamic acid 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 BR 1.0899 4.5228 -0.7424 Br 1 UNL1111111111111 -0.0025 2 CL 1.4118 -0.4673 1.6385 Cl 1 UNL1111111111111 -0.0478 3 O -7.1865 0.5221 1.2866 O.3 1 UNL1111111111111 -0.5420 4 O -3.4257 1.3270 -1.6769 O.2 1 UNL1111111111111 -0.5055 5 OXT -5.4655 -0.2923 2.4601 O.2 1 UNL1111111111111 -0.5046 6 OE1 -4.1677 -4.4751 -0.1544 O.3 1 UNL1111111111111 -0.5680 7 OE2 -4.7524 -3.4652 -2.0505 O.2 1 UNL1111111111111 -0.5025 8 N 2.4715 2.3431 0.6499 N.pl3 1 UNL1111111111111 -0.4110 9 N -3.7639 0.6033 0.4293 N.am 1 UNL1111111111111 -0.6125 10 N 3.0629 -0.5011 -0.7993 N.ar 1 UNL1111111111111 -0.2593 11 N 5.2681 -1.2023 0.8396 N.ar 1 UNL1111111111111 -0.3334 12 N 4.7526 -3.4856 0.5406 N.ar 1 UNL1111111111111 -0.5442 13 N 2.7794 -4.1576 -0.7608 N.ar 1 UNL1111111111111 -0.6292 14 N 1.4229 -2.5926 -1.8119 N.pl3 1 UNL1111111111111 -0.5305 15 N 4.1838 -5.7230 0.2492 N.pl3 1 UNL1111111111111 -0.5538 16 CA -5.1574 0.2852 0.1063 C.3 1 UNL1111111111111 0.0373 17 CB -5.2825 -1.0179 -0.7055 C.3 1 UNL1111111111111 -0.2905 18 C 1.1336 1.9236 0.3969 C.ar 1 UNL1111111111111 0.1713 19 C 3.4286 1.8705 -0.3703 C.3 1 UNL1111111111111 -0.0746 20 CG -4.8266 -2.2505 0.0702 C.3 1 UNL1111111111111 -0.3467 21 C -1.5439 1.3706 -0.2107 C.ar 1 UNL1111111111111 -0.1283 22 C -2.9591 1.1042 -0.5791 C.2 0 ACE0 0.5915 23 C 0.3368 2.8518 -0.2932 C.ar 1 UNL1 -0.0508 24 C 0.5350 0.7195 0.7845 C.ar 1 UNL1 -0.0467 25 C -0.9837 2.5828 -0.6202 C.ar 1 UNL1 -0.1010 26 C -0.7935 0.4325 0.4893 C.ar 1 UNL1 -0.1296 27 C 3.8135 0.4220 -0.2210 C.ar 1 UNL1 -0.0265 28 C -5.9031 0.1284 1.4219 C.2 1 UNL1 0.6060 29 C 2.9308 2.2042 2.0411 C.3 1 UNL1 -0.2608 30 CD -4.6078 -3.3990 -0.8587 C.2 1 UNL1 0.6448 31 C 4.9432 0.0499 0.5995 C.ar 1 UNL1 0.0563 32 C 3.3627 -1.8001 -0.5486 C.ar 1 UNL1 -0.2220 33 C 4.4702 -2.1901 0.2792 C.ar 1 UNL1 0.3812 34 C 2.5116 -2.8666 -1.0529 C.ar 1 UNL1 0.4889 35 C 3.9016 -4.4131 0.0030 C.ar 1 UNL1 0.5797 36 HA -5.5986 1.1339 -0.5002 H 1 UNL1 0.2001 37 HB1 -4.6867 -0.9061 -1.6448 H 1 UNL1 0.1969 38 HB2 -6.3279 -1.1413 -1.0576 H 1 UNL1 0.1685 39 H 2.9861 2.0514 -1.3832 H 1 UNL1 0.1758 40 H 4.3273 2.5303 -0.3060 H 1 UNL1 0.1637 41 H -3.4251 0.3741 1.3528 H 1 UNL1 0.3344 42 HG1 -5.5619 -2.5358 0.8569 H 1 UNL1 0.1885 43 HG2 -3.8852 -2.0503 0.6335 H 1 UNL1 0.1923 44 H -1.5892 3.2963 -1.1897 H 1 UNL1 0.1909 45 H -1.2315 -0.5228 0.7896 H 1 UNL1 0.1820 46 H 3.7353 2.9475 2.1990 H 1 UNL1 0.1567 47 H 3.3296 1.2150 2.3123 H 1 UNL1 0.1420 48 H 2.1123 2.4570 2.7363 H 1 UNL1 0.1550 49 H 5.5790 0.8246 1.0502 H 1 UNL1 0.1869 50 H -7.7284 0.4252 2.1123 H 1 UNL1 0.3620 51 HE1 -3.9982 -5.2748 -0.7095 H 1 UNL1 0.3574 52 H 0.8165 -3.3251 -2.1278 H 1 UNL1 0.3257 53 H 1.1707 -1.6353 -1.9890 H 1 UNL1 0.3340 54 H 3.5791 -6.4431 -0.0900 H 1 UNL1 0.3242 55 H 4.9731 -5.9635 0.8188 H 1 UNL1 0.3301 @BOND 1 1 23 1 2 2 24 1 3 3 28 1 4 3 50 1 5 4 22 2 6 5 28 2 7 6 30 1 8 6 51 1 9 7 30 2 10 8 18 1 11 8 19 1 12 8 29 1 13 9 16 1 14 9 22 am 15 9 41 1 16 10 27 ar 17 10 32 ar 18 11 31 ar 19 11 33 ar 20 12 33 ar 21 12 35 ar 22 13 34 ar 23 13 35 ar 24 14 34 1 25 14 52 1 26 14 53 1 27 15 35 1 28 15 54 1 29 15 55 1 30 16 17 1 31 16 28 1 32 16 36 1 33 17 20 1 34 17 37 1 35 17 38 1 36 18 23 ar 37 18 24 ar 38 19 27 1 39 19 39 1 40 19 40 1 41 20 30 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 25 ar 46 21 26 ar 47 23 25 ar 48 24 26 ar 49 25 44 1 50 26 45 1 51 27 31 ar 52 29 46 1 53 29 47 1 54 29 48 1 55 31 49 1 56 32 33 ar 57 32 34 ar