@MOLECULE methyl 1-(4-{[(2,4-diamino-6-pteridinyl)methyl]amino}benzoyl)-4-piperidinecarboxylate 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.1730 -3.0677 -0.0230 C.3 1 UNL1111111111 -0.1683 2 O -8.4300 -1.9669 0.4893 O.3 1 UNL1111111111 -0.4183 3 C -7.1446 -1.8586 0.0624 C.2 1 UNL1111111111 0.5813 4 O -6.6412 -2.6584 -0.6806 O.2 1 UNL1111111111 -0.4984 5 C -6.5263 -0.6210 0.6630 C.3 1 UNL1111111111 -0.1740 6 C -5.0242 -0.8567 0.8676 C.3 1 UNL1111111111 -0.3082 7 C -4.3494 0.4407 1.3542 C.3 1 UNL1111111111 -0.0695 8 C -6.7627 0.5528 -0.2996 C.3 1 UNL1111111111 -0.3059 9 C -6.0454 1.8077 0.2313 C.3 1 UNL1111111111 -0.0670 10 N -4.6078 1.5666 0.4453 N.am 1 UNL1111111111 -0.4896 11 C -3.7659 1.7777 -0.6599 C.2 1 UNL1111111111 0.5862 12 O -4.2149 2.2810 -1.6696 O.2 1 UNL1111111111 -0.5146 13 C -2.3232 1.4855 -0.4989 C.ar 1 UNL1111111111 -0.2327 14 C -1.6806 0.7101 -1.4686 C.ar 1 UNL1111111111 -0.0165 15 C -0.3207 0.4652 -1.3764 C.ar 1 UNL1111111111 -0.3006 16 C -1.5931 2.0393 0.5518 C.ar 1 UNL1111111111 -0.0348 17 C -0.2275 1.8128 0.6559 C.ar 1 UNL1111111111 -0.3081 18 C 0.4268 1.0307 -0.3170 C.ar 1 UNL1111111111 0.2798 19 N 1.8072 0.8677 -0.3322 N.pl3 1 UNL1111111111 -0.5184 20 C 2.5875 1.1633 0.8821 C.3 1 UNL1111111111 -0.0651 21 C 4.0434 0.8831 0.6121 C.ar 1 UNL1111111111 -0.0025 22 C 4.9982 1.9629 0.5191 C.ar 1 UNL1111111111 0.0687 23 N 6.2785 1.7592 0.2963 N.ar 1 UNL1111111111 -0.3314 24 C 6.7059 0.4484 0.1351 C.ar 1 UNL1111111111 0.3830 25 N 8.0166 0.2149 -0.0927 N.ar 1 UNL1111111111 -0.5420 26 C 8.3823 -1.0952 -0.2538 C.ar 1 UNL1111111111 0.5782 27 N 9.7019 -1.3448 -0.4736 N.pl3 1 UNL1111111111 -0.5466 28 N 7.5442 -2.1929 -0.2148 N.ar 1 UNL1111111111 -0.6277 29 C 6.2337 -1.9627 0.0138 C.ar 1 UNL1111111111 0.4867 30 N 5.3979 -3.0307 0.0426 N.pl3 1 UNL1111111111 -0.5364 31 C 5.7362 -0.6127 0.2130 C.ar 1 UNL1111111111 -0.2320 32 N 4.4218 -0.3741 0.4561 N.ar 1 UNL1111111111 -0.2675 33 H -9.3073 -2.9547 -1.1041 H 1 UNL1111111111 0.1403 34 H -8.6637 -4.0115 0.2005 H 1 UNL1111111111 0.1408 35 H -10.1271 -2.9921 0.5109 H 1 UNL1111111111 0.1449 36 H -7.0111 -0.3953 1.6466 H 1 UNL1111111111 0.1689 37 H -4.8501 -1.6717 1.5926 H 1 UNL1111111111 0.1493 38 H -4.5588 -1.1971 -0.0809 H 1 UNL1111111111 0.1716 39 H -4.7315 0.7209 2.3624 H 1 UNL1111111111 0.1426 40 H -3.2543 0.2795 1.4652 H 1 UNL1111111111 0.1509 41 H -6.3809 0.3094 -1.3131 H 1 UNL1111111111 0.1708 42 H -7.8434 0.7521 -0.4172 H 1 UNL1111111111 0.1520 43 H -6.4855 2.1328 1.1996 H 1 UNL1111111111 0.1378 44 H -6.1749 2.6544 -0.4847 H 1 UNL1111111111 0.1701 45 H -2.2580 0.3029 -2.3029 H 1 UNL1111111111 0.1643 46 H 0.1759 -0.1406 -2.1287 H 1 UNL1111111111 0.1636 47 H -2.0983 2.6623 1.2933 H 1 UNL1111111111 0.1556 48 H 0.3239 2.2556 1.4770 H 1 UNL1111111111 0.1583 49 H 2.1880 0.1110 -0.8910 H 1 UNL1111111111 0.3089 50 H 2.4404 2.2378 1.1520 H 1 UNL1111111111 0.1592 51 H 2.2365 0.5549 1.7528 H 1 UNL1111111111 0.1532 52 H 4.6719 3.0078 0.6291 H 1 UNL1111111111 0.1936 53 H 10.3532 -0.5831 -0.5221 H 1 UNL1111111111 0.3318 54 H 10.0250 -2.2822 -0.6051 H 1 UNL1111111111 0.3256 55 H 5.7448 -3.9600 -0.1021 H 1 UNL1111111111 0.3267 56 H 4.4211 -2.8911 0.2292 H 1 UNL1111111111 0.3315 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 8 1 10 5 36 1 11 6 7 1 12 6 37 1 13 6 38 1 14 7 10 1 15 7 39 1 16 7 40 1 17 8 9 1 18 8 41 1 19 8 42 1 20 9 10 1 21 9 43 1 22 9 44 1 23 10 11 am 24 11 12 2 25 11 13 1 26 13 14 ar 27 13 16 ar 28 14 15 ar 29 14 45 1 30 15 18 ar 31 15 46 1 32 16 17 ar 33 16 47 1 34 17 18 ar 35 17 48 1 36 18 19 1 37 19 20 1 38 19 49 1 39 20 21 1 40 20 50 1 41 20 51 1 42 21 22 ar 43 21 32 ar 44 22 23 ar 45 22 52 1 46 23 24 ar 47 24 25 ar 48 24 31 ar 49 25 26 ar 50 26 27 1 51 26 28 ar 52 27 53 1 53 27 54 1 54 28 29 ar 55 29 30 1 56 29 31 ar 57 30 55 1 58 30 56 1 59 31 32 ar