@MOLECULE n-{4-[(2r)-1-(2,4-diamino-6-pteridinyl)-2-propanyl]benzoyl}-l-glutamic acid 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7046 -2.6910 -1.5129 O.2 1 UNL1111111111 -0.5258 2 O 6.1373 -0.8646 1.5667 O.3 1 UNL1111111111 -0.5476 3 OXT 4.1913 -0.9881 2.6497 O.2 1 UNL1111111111 -0.5043 4 OE1 3.5438 3.6607 -0.3834 O.3 1 UNL1111111111 -0.5655 5 OE2 4.2755 2.5183 -2.1458 O.2 1 UNL1111111111 -0.5084 6 N 2.7912 -1.4183 0.3521 N.am 1 UNL1111111111 -0.6179 7 N -3.1554 0.1182 -0.8217 N.ar 1 UNL1111111111 -0.2704 8 N -4.6528 1.2431 1.3085 N.ar 1 UNL1111111111 -0.3307 9 N -3.3798 3.2307 1.1553 N.ar 1 UNL1111111111 -0.5436 10 N -1.4768 3.3547 -0.3946 N.ar 1 UNL1111111111 -0.6286 11 N -0.8692 1.5631 -1.7326 N.pl3 1 UNL1111111111 -0.5375 12 N -2.0685 5.1512 0.9625 N.pl3 1 UNL1111111111 -0.5549 13 C -3.5631 -2.9431 0.2239 C.3 1 UNL1111111111 -0.0948 14 C -4.3848 -1.9698 -0.6516 C.3 1 UNL1111111111 -0.2726 15 C -2.0818 -2.7525 0.0258 C.ar 1 UNL1111111111 0.0492 16 C -3.9341 -4.3911 -0.1101 C.3 1 UNL1111111111 -0.4484 17 C -4.1217 -0.5597 -0.2262 C.ar 1 UNL1111111111 0.0379 18 CA 4.2193 -1.1467 0.2046 C.3 1 UNL1111111111 0.0391 19 C -1.2554 -2.6000 1.1421 C.ar 1 UNL1111111111 -0.1897 20 C -1.5223 -2.7405 -1.2553 C.ar 1 UNL1111111111 -0.1712 21 CB 4.4799 0.1290 -0.6200 C.3 1 UNL1111111111 -0.2814 22 C 0.6693 -2.4039 -0.3001 C.ar 1 UNL1111111111 -0.1540 23 C 0.1189 -2.4329 0.9823 C.ar 1 UNL1111111111 -0.1033 24 C -0.1525 -2.5634 -1.4178 C.ar 1 UNL1111111111 -0.0877 25 C 2.1209 -2.2210 -0.5572 C.2 0 ACE0 0.5984 26 CG 3.7520 1.3538 -0.0676 C.3 1 UNL1 -0.3436 27 C -4.8703 0.0229 0.8653 C.ar 1 UNL1 0.0442 28 C 4.7932 -0.9988 1.6084 C.2 1 UNL1 0.6012 29 C -2.8785 1.3639 -0.3421 C.ar 1 UNL1 -0.2270 30 C -3.6374 1.9764 0.7118 C.ar 1 UNL1 0.3729 31 CD 3.9116 2.5083 -1.0033 C.2 1 UNL1 0.6466 32 C -1.7379 2.1081 -0.8432 C.ar 1 UNL1 0.4860 33 C -2.3241 3.8722 0.5651 C.ar 1 UNL1 0.5741 34 H -3.8260 -2.7452 1.2963 H 1 UNL1 0.1466 35 H -4.1318 -2.1086 -1.7243 H 1 UNL1 0.1715 36 H -5.4636 -2.2100 -0.5708 H 1 UNL1 0.1564 37 H -3.3427 -5.0982 0.4847 H 1 UNL1 0.1537 38 H -3.7484 -4.6247 -1.1648 H 1 UNL1 0.1515 39 H -4.9915 -4.5932 0.0944 H 1 UNL1 0.1489 40 HA 4.7216 -2.0195 -0.3151 H 1 UNL1 0.2019 41 H -1.6775 -2.6101 2.1462 H 1 UNL1 0.1598 42 H -2.1572 -2.8629 -2.1308 H 1 UNL1 0.1593 43 HB1 4.1621 -0.0591 -1.6728 H 1 UNL1 0.1863 44 HB2 5.5730 0.3162 -0.6780 H 1 UNL1 0.1701 45 H 0.7487 -2.3381 1.8638 H 1 UNL1 0.1569 46 H 0.2880 -2.5575 -2.4204 H 1 UNL1 0.1697 47 H 2.3329 -1.0245 1.1622 H 1 UNL1 0.3313 48 HG1 2.6619 1.1508 0.0616 H 1 UNL1 0.1939 49 HG2 4.1181 1.6226 0.9478 H 1 UNL1 0.1840 50 H -5.6617 -0.5535 1.3609 H 1 UNL1 0.1868 51 H 6.5549 -0.7643 2.4628 H 1 UNL1 0.3618 52 H -0.0761 2.0863 -2.0516 H 1 UNL1 0.3254 53 H -1.0446 0.6506 -2.1088 H 1 UNL1 0.3339 54 HE1 3.6133 4.4634 -0.9537 H 1 UNL1 0.3563 55 H -1.2619 5.6285 0.6122 H 1 UNL1 0.3243 56 H -2.6099 5.5615 1.6981 H 1 UNL1 0.3290 @BOND 1 1 25 2 2 2 28 1 3 2 51 1 4 3 28 2 5 4 31 1 6 4 54 1 7 5 31 2 8 6 18 1 9 6 25 am 10 6 47 1 11 7 17 ar 12 7 29 ar 13 8 27 ar 14 8 30 ar 15 9 30 ar 16 9 33 ar 17 10 32 ar 18 10 33 ar 19 11 32 1 20 11 52 1 21 11 53 1 22 12 33 1 23 12 55 1 24 12 56 1 25 13 14 1 26 13 15 1 27 13 16 1 28 13 34 1 29 14 17 1 30 14 35 1 31 14 36 1 32 15 19 ar 33 15 20 ar 34 16 37 1 35 16 38 1 36 16 39 1 37 17 27 ar 38 18 21 1 39 18 28 1 40 18 40 1 41 19 23 ar 42 19 41 1 43 20 24 ar 44 20 42 1 45 21 26 1 46 21 43 1 47 21 44 1 48 22 23 ar 49 22 24 ar 50 22 25 1 51 23 45 1 52 24 46 1 53 26 31 1 54 26 48 1 55 26 49 1 56 27 50 1 57 29 30 ar 58 29 32 ar