@MOLECULE (2s)-2-[(4-{[(2,4-diamino-6-pteridinyl)methyl]amino}benzoyl)amino]-5-[(2-methyl-2-propanyl)oxy]-5-oxopentanoic acid 64 66 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9095 -2.1085 -0.5898 O.3 1 UNK1111111111 -0.4786 2 O 6.9769 -1.3318 -0.1000 O.2 1 UNK1111111111 -0.5241 3 O 5.1806 3.8880 -1.0234 O.3 1 UNK1111111111 -0.5766 4 O 6.6724 3.6129 0.6100 O.2 1 UNK1111111111 -0.4775 5 O 3.8211 0.6536 1.7151 O.2 0 UNK0 -0.5312 6 N 3.9992 1.5676 -0.3416 N.am 1 UNK1 -0.6044 7 N -2.2490 0.1565 -0.2333 N.pl3 0 UNK0 -0.5209 8 N -5.2415 -0.0339 0.7238 N.ar 0 UNK0 -0.2574 9 N -6.1563 -1.5688 -1.4753 N.ar 0 UNK0 -0.3352 10 N -8.3173 -0.6694 -1.1981 N.ar 0 UNK0 -0.5424 11 N -8.7751 0.9619 0.5820 N.ar 0 UNK0 -0.6284 12 N -7.1199 1.6712 2.0419 N.pl3 0 UNK0 -0.5336 13 N -10.4359 0.2439 -0.8888 N.pl3 0 UNK0 -0.5449 14 C 4.8892 -3.1127 0.4492 C.3 1 UNK1 0.3719 15 C 6.1459 1.0882 -1.5023 C.3 1 UNK1 -0.2830 16 C 5.4469 1.6611 -0.2484 C.3 1 UNK1 0.0357 17 C 5.6508 -0.3135 -1.8542 C.3 1 UNK1 -0.3423 18 C 5.9591 -1.2815 -0.7404 C.2 1 UNK1 0.6346 19 C 5.9825 -4.1381 0.1668 C.3 1 UNK1 -0.5113 20 C 3.4872 -3.7053 0.2579 C.3 1 UNK1 -0.4829 21 C 5.0432 -2.4461 1.8079 C.3 1 UNK1 -0.5187 22 C 5.8588 3.1262 -0.1226 C.2 1 UNK1 0.6003 23 C 3.2644 1.0116 0.6966 C.2 0 UNK0 0.6109 24 C 1.8175 0.8370 0.4525 C.ar 0 UNK0 -0.2358 25 C -0.9110 0.3792 0.0702 C.ar 0 UNK0 0.2849 26 C 1.2330 -0.3443 0.9167 C.ar 0 UNK0 -0.0050 27 C 1.0338 1.8031 -0.1824 C.ar 0 UNK0 -0.0330 28 C -0.1196 -0.5843 0.7272 C.ar 0 UNK0 -0.3094 29 C -0.3204 1.5859 -0.3736 C.ar 0 UNK0 -0.3051 30 C -2.9884 -0.9014 0.4822 C.3 0 UNK0 -0.0657 31 C -4.4312 -0.8384 0.0570 C.ar 0 UNK0 -0.0165 32 C -6.5345 0.0347 0.3191 C.ar 0 UNK0 -0.2361 33 C -4.9071 -1.6128 -1.0646 C.ar 0 UNK0 0.0732 34 C -7.0313 -0.7345 -0.7930 C.ar 0 UNK0 0.3850 35 C -7.4894 0.8997 0.9900 C.ar 0 UNK0 0.4874 36 C -9.1363 0.1732 -0.4930 C.ar 0 UNK0 0.5788 37 H 5.9919 1.7617 -2.3700 H 1 UNK1 0.1588 38 H 7.2436 1.0629 -1.3184 H 1 UNK1 0.1749 39 H 5.8078 1.1121 0.6793 H 1 UNK1 0.2178 40 H 6.1413 -0.6758 -2.7831 H 1 UNK1 0.1732 41 H 4.5615 -0.3101 -2.0765 H 1 UNK1 0.1815 42 H 5.9229 -4.5160 -0.8594 H 1 UNK1 0.1542 43 H 5.9116 -4.9925 0.8471 H 1 UNK1 0.1552 44 H 6.9830 -3.6980 0.2941 H 1 UNK1 0.1779 45 H 3.2919 -4.4929 0.9909 H 1 UNK1 0.1536 46 H 2.7163 -2.9330 0.3685 H 1 UNK1 0.1580 47 H 3.3712 -4.1323 -0.7450 H 1 UNK1 0.1565 48 H 6.0670 -2.0757 1.9664 H 1 UNK1 0.1807 49 H 4.8096 -3.1332 2.6254 H 1 UNK1 0.1529 50 H 4.3832 -1.5701 1.9067 H 1 UNK1 0.1848 51 H 3.5705 1.9062 -1.1876 H 1 UNK1 0.3223 52 H 1.8531 -1.0784 1.4410 H 0 UNK0 0.1648 53 H 1.4811 2.7418 -0.5147 H 0 UNK0 0.1522 54 H -0.5541 -1.5102 1.0871 H 0 UNK0 0.1620 55 H -0.9292 2.3386 -0.8654 H 0 UNK0 0.1623 56 H -2.9027 -0.7832 1.5917 H 0 UNK0 0.1603 57 H -2.5448 -1.8927 0.2219 H 0 UNK0 0.1597 58 H -2.8163 0.9664 -0.4620 H 0 UNK0 0.3052 59 H 5.3936 4.8509 -0.9687 H 1 UNK1 0.3561 60 H -4.2199 -2.2681 -1.6203 H 0 UNK0 0.1950 61 H -6.1687 1.6488 2.3647 H 0 UNK0 0.3327 62 H -7.7801 2.2745 2.4952 H 0 UNK0 0.3268 63 H -11.0782 0.8449 -0.4121 H 0 UNK0 0.3260 64 H -10.7526 -0.3055 -1.6664 H 0 UNK0 0.3319 @BOND 1 1 14 1 2 1 18 1 3 2 18 2 4 3 22 1 5 3 59 1 6 4 22 2 7 5 23 2 8 6 16 1 9 6 23 am 10 6 51 1 11 7 25 1 12 7 30 1 13 7 58 1 14 8 31 ar 15 8 32 ar 16 9 33 ar 17 9 34 ar 18 10 34 ar 19 10 36 ar 20 11 35 ar 21 11 36 ar 22 12 35 1 23 12 61 1 24 12 62 1 25 13 36 1 26 13 63 1 27 13 64 1 28 14 19 1 29 14 20 1 30 14 21 1 31 15 16 1 32 15 17 1 33 15 37 1 34 15 38 1 35 16 22 1 36 16 39 1 37 17 18 1 38 17 40 1 39 17 41 1 40 19 42 1 41 19 43 1 42 19 44 1 43 20 45 1 44 20 46 1 45 20 47 1 46 21 48 1 47 21 49 1 48 21 50 1 49 23 24 1 50 24 26 ar 51 24 27 ar 52 25 28 ar 53 25 29 ar 54 26 28 ar 55 26 52 1 56 27 29 ar 57 27 53 1 58 28 54 1 59 29 55 1 60 30 31 1 61 30 56 1 62 30 57 1 63 31 33 ar 64 32 34 ar 65 32 35 ar 66 33 60 1