@MOLECULE n-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)- l-glutamic acid 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 CL 2.1355 0.6279 -2.2562 Cl 1 UNL1111111111 -0.0411 2 CL 3.4348 -3.2840 1.2183 Cl 1 UNL1111111111 -0.0225 3 O -5.6660 -3.0774 0.1224 O.3 1 UNL1111111111 -0.5538 4 O -1.6634 -1.6668 1.7235 O.2 1 UNL1111111111 -0.5573 5 OXT -4.2590 -3.4774 -1.5692 O.2 1 UNL1111111111 -0.4878 6 OE1 -4.4189 3.1461 0.6353 O.3 1 UNL1111111111 -0.5875 7 OE2 -5.4145 2.2032 -1.1111 O.2 1 UNL1111111111 -0.5050 8 N 4.1521 -1.1886 -0.6556 N.pl3 1 UNL1111111111 -0.3969 9 N -2.3977 -1.7613 -0.4093 N.am 1 UNL1111111111 -0.5788 10 N 2.6494 0.8151 1.1649 N.ar 1 UNL1111111111 -0.2651 11 N 3.0331 3.1333 -0.4003 N.ar 1 UNL1111111111 -0.3327 12 N 0.7443 3.6687 -0.1316 N.ar 1 UNL1111111111 -0.5429 13 N -0.7245 2.1943 1.1860 N.ar 1 UNL1111111111 -0.6389 14 N 0.1446 0.4606 2.4768 N.pl3 1 UNL1111111111 -0.5148 15 N -1.5470 4.0445 0.0364 N.pl3 1 UNL1111111111 -0.5581 16 CA -3.7915 -1.6571 0.0097 C.3 1 UNL1111111111 0.0265 17 CB -4.4372 -0.3538 -0.4963 C.3 1 UNL1111111111 -0.2806 18 C 2.7409 -1.3767 -0.5431 C.ar 1 UNL1111111111 0.1757 19 C 4.6629 -0.2046 0.3409 C.3 1 UNL1111111111 -0.0739 20 CG -3.9671 0.8552 0.3137 C.3 1 UNL1111111111 -0.3408 21 C 0.0031 -1.7319 0.0384 C.ar 1 UNL1111111111 -0.1358 22 C -1.3970 -1.7419 0.5366 C.2 0 ACE0 0.6128 23 C 1.7399 -0.6534 -1.2096 C.ar 1 UNL1 -0.0690 24 C 2.2965 -2.3422 0.3793 C.ar 1 UNL1 -0.0111 25 C 0.3868 -0.8290 -0.9498 C.ar 1 UNL1 -0.1323 26 C 0.9548 -2.5187 0.6874 C.ar 1 UNL1 -0.1123 27 C 3.7580 0.9940 0.4631 C.ar 1 UNL1 -0.0402 28 C -4.5486 -2.8336 -0.5988 C.2 1 UNL1 0.5952 29 C 4.6665 -0.9648 -2.0169 C.3 1 UNL1 -0.2669 30 CD -4.6850 2.0707 -0.1654 C.2 1 UNL1 0.6499 31 C 3.9717 2.2187 -0.2673 C.ar 1 UNL1 0.0653 32 C 1.6555 1.7241 1.0231 C.ar 1 UNL1 -0.2352 33 C 1.7935 2.8724 0.1681 C.ar 1 UNL1 0.3871 34 C 0.3382 1.4586 1.5784 C.ar 1 UNL1 0.4804 35 C -0.4692 3.2876 0.3785 C.ar 1 UNL1 0.5797 36 HA -3.8616 -1.7115 1.1392 H 1 UNL1 0.2115 37 HB1 -5.5449 -0.4404 -0.4350 H 1 UNL1 0.1713 38 HB2 -4.2186 -0.1984 -1.5743 H 1 UNL1 0.1711 39 H 4.7301 -0.7424 1.3218 H 1 UNL1 0.1816 40 H 5.7011 0.0825 0.0705 H 1 UNL1 0.1577 41 H -2.2152 -1.9069 -1.3936 H 1 UNL1 0.3344 42 HG1 -2.8596 1.0023 0.2389 H 1 UNL1 0.2162 43 HG2 -4.1342 0.7108 1.4059 H 1 UNL1 0.1946 44 H -0.3590 -0.2206 -1.4706 H 1 UNL1 0.1864 45 H 0.6409 -3.2394 1.4496 H 1 UNL1 0.1915 46 H 5.6812 -1.4083 -2.0522 H 1 UNL1 0.1582 47 H 4.7451 0.0908 -2.3175 H 1 UNL1 0.1409 48 H 4.0583 -1.5018 -2.7634 H 1 UNL1 0.1557 49 H 4.9407 2.4264 -0.7405 H 1 UNL1 0.1881 50 H -6.2093 -3.8340 -0.2159 H 1 UNL1 0.3625 51 HE1 -4.9515 3.9453 0.4005 H 1 UNL1 0.3571 52 H -0.7867 0.1126 2.6606 H 1 UNL1 0.3390 53 H 0.9090 -0.1713 2.6643 H 1 UNL1 0.3258 54 H -2.4637 3.7924 0.3605 H 1 UNL1 0.3363 55 H -1.4262 4.8470 -0.5520 H 1 UNL1 0.3289 @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