@MOLECULE (2s)-2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-4-(2h-tetrazol-5-yl)butanoic acid 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4971 2.8307 1.5670 O.3 1 UNL1111111111 -0.5462 2 O -0.3465 3.4406 -2.2271 O.2 1 UNL1111111111 -0.5182 3 OXT -3.7176 4.1115 0.2154 O.2 1 UNL1111111111 -0.5038 4 N -0.9803 2.0575 -0.5433 N.am 1 UNL1111111111 -0.5883 5 N 4.9616 0.8900 0.6384 N.pl3 1 UNL1111111111 -0.3965 6 N 3.2382 -1.7668 0.7457 N.ar 1 UNL1111111111 -0.2645 7 N -4.2268 -2.0393 -0.3594 N.ar 1 UNL1111111111 -0.3176 8 N -5.2945 -0.8625 1.2213 N.ar 1 UNL1111111111 -0.2433 9 N 0.8282 -0.4186 1.4010 N.ar 1 UNL1111111111 -0.3605 10 N -5.3888 -2.6269 0.0151 N.ar 1 UNL1111111111 -0.1426 11 N -6.0118 -1.9061 0.9787 N.ar 1 UNL1111111111 -0.0130 12 N -0.3713 -1.8972 0.0270 N.ar 1 UNL1111111111 -0.5714 13 N 0.7507 -3.7952 -1.0503 N.ar 1 UNL1111111111 -0.6291 14 N 3.0332 -4.1436 -0.8412 N.pl3 1 UNL1111111111 -0.5401 15 N -1.5375 -3.4127 -1.3073 N.pl3 1 UNL1111111111 -0.5462 16 CA -2.3939 2.3032 -0.7668 C.3 1 UNL1111111111 0.0426 17 C -3.2180 1.0047 -0.8550 C.3 1 UNL1111111111 -0.2840 18 C -3.0837 0.1068 0.3806 C.3 1 UNL1111111111 -0.2789 19 C 3.8105 1.4607 0.0030 C.ar 1 UNL1111111111 0.2004 20 C 4.5516 0.0122 1.7745 C.3 1 UNL1111111111 -0.0831 21 C 1.3635 2.3697 -0.9311 C.ar 1 UNL1111111111 -0.1656 22 C -0.0305 2.6902 -1.3291 C.2 1 UNL1111111111 0.5980 23 C -2.9544 3.1933 0.3444 C.2 1 UNL1111111111 0.6024 24 C 3.3739 1.0970 -1.2785 C.ar 1 UNL1111111111 -0.2571 25 C 3.0847 2.4082 0.7477 C.ar 1 UNL1111111111 -0.2370 26 C -4.1502 -0.9100 0.3921 C.ar 1 UNL1111111111 0.2042 27 C 2.1470 1.5565 -1.7457 C.ar 1 UNL1111111111 -0.0650 28 C 1.8572 2.8556 0.2803 C.ar 1 UNL1111111111 -0.0743 29 C 3.2382 -0.6732 1.4863 C.ar 1 UNL1111111111 -0.0196 30 C 5.9033 0.2175 -0.2744 C.3 1 UNL1111111111 -0.2702 31 C 1.9958 -0.0370 1.8727 C.ar 1 UNL1111111111 0.0760 32 C 2.0374 -2.2222 0.2993 C.ar 1 UNL1111111111 -0.2338 33 C 0.8097 -1.5269 0.5666 C.ar 1 UNL1111111111 0.3833 34 C 1.9371 -3.4025 -0.5412 C.ar 1 UNL1111111111 0.4880 35 C -0.3587 -3.0245 -0.7542 C.ar 1 UNL1111111111 0.5914 36 HA -2.5235 2.8823 -1.7378 H 1 UNL1111111111 0.2028 37 H -4.2827 1.2668 -1.0261 H 1 UNL1111111111 0.1575 38 H -2.8976 0.4385 -1.7569 H 1 UNL1111111111 0.1700 39 H -2.0750 -0.3932 0.3990 H 1 UNL1111111111 0.2249 40 H -3.1130 0.7038 1.3243 H 1 UNL1111111111 0.2001 41 H -0.7288 1.3440 0.1352 H 1 UNL1111111111 0.3465 42 H 5.3536 -0.7299 1.9873 H 1 UNL1111111111 0.1668 43 H 4.4768 0.6630 2.6759 H 1 UNL1111111111 0.1589 44 H 3.9645 0.4297 -1.9004 H 1 UNL1111111111 0.1657 45 H 3.4904 2.7772 1.6883 H 1 UNL1111111111 0.1705 46 H 1.7863 1.2573 -2.7317 H 1 UNL1111111111 0.1669 47 H 1.2702 3.5660 0.8657 H 1 UNL1111111111 0.1674 48 H 6.8420 0.0266 0.2745 H 1 UNL1111111111 0.1509 49 H 6.1525 0.8907 -1.1145 H 1 UNL1111111111 0.1550 50 H 5.5353 -0.7388 -0.6801 H 1 UNL1111111111 0.1367 51 H 1.9995 0.8169 2.5674 H 1 UNL1111111111 0.1948 52 H -2.8536 3.3876 2.3025 H 1 UNL1111111111 0.3509 53 H -5.6982 -3.5069 -0.3564 H 1 UNL1111111111 0.3502 54 H 2.9623 -4.9536 -1.4269 H 1 UNL1111111111 0.3258 55 H 3.9309 -3.8677 -0.4861 H 1 UNL1111111111 0.3310 56 H -1.5854 -4.2477 -1.8565 H 1 UNL1111111111 0.3237 57 H -2.3908 -2.9481 -1.0360 H 1 UNL1111111111 0.3464 @BOND 1 1 23 1 2 1 52 1 3 2 22 2 4 3 23 2 5 4 16 1 6 4 22 am 7 4 41 1 8 5 19 1 9 5 20 1 10 5 30 1 11 6 29 ar 12 6 32 ar 13 7 10 ar 14 7 26 ar 15 8 11 ar 16 8 26 ar 17 9 31 ar 18 9 33 ar 19 10 11 ar 20 10 53 1 21 12 33 ar 22 12 35 ar 23 13 34 ar 24 13 35 ar 25 14 34 1 26 14 54 1 27 14 55 1 28 15 35 1 29 15 56 1 30 15 57 1 31 16 17 1 32 16 23 1 33 16 36 1 34 17 18 1 35 17 37 1 36 17 38 1 37 18 26 1 38 18 39 1 39 18 40 1 40 19 24 ar 41 19 25 ar 42 20 29 1 43 20 42 1 44 20 43 1 45 21 22 1 46 21 27 ar 47 21 28 ar 48 24 27 ar 49 24 44 1 50 25 28 ar 51 25 45 1 52 27 46 1 53 28 47 1 54 29 31 ar 55 30 48 1 56 30 49 1 57 30 50 1 58 31 51 1 59 32 33 ar 60 32 34 ar