@MOLECULE n-{4-[1-(2,4-diamino-6-pteridinyl)-2-methyl-2-propanyl]benzoyl}-l-glutamic acid 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6841 -2.5151 -1.8447 O.2 1 UNL1111111111 -0.5263 2 O 6.2245 -1.4734 1.3321 O.3 1 UNL1111111111 -0.5490 3 OXT 4.3165 -1.3526 2.4841 O.2 1 UNL1111111111 -0.5065 4 OE1 3.9304 3.5764 0.3116 O.3 1 UNL1111111111 -0.5664 5 OE2 4.8722 2.7372 -1.5267 O.2 1 UNL1111111111 -0.5083 6 N -3.0741 0.3570 -0.7924 N.ar 1 UNL1111111111 -0.2784 7 N 2.8202 -1.4974 0.1644 N.am 1 UNL1111111111 -0.6196 8 N -4.2917 1.5153 1.4859 N.ar 1 UNL1111111111 -0.3314 9 N -3.0570 3.4998 1.1435 N.ar 1 UNL1111111111 -0.5445 10 N -1.4593 3.6547 -0.7091 N.ar 1 UNL1111111111 -0.6331 11 N -1.0926 1.9060 -2.1794 N.pl3 1 UNL1111111111 -0.5375 12 N -1.8102 5.4367 0.7535 N.pl3 1 UNL1111111111 -0.5581 13 C -3.5635 -2.8126 0.1329 C.3 1 UNL1111111111 0.0969 14 C -4.3717 -1.6739 -0.5435 C.3 1 UNL1111111111 -0.2867 15 C -2.0755 -2.6309 -0.0957 C.ar 1 UNL1111111111 0.0370 16 C -3.9435 -2.8741 1.6195 C.3 1 UNL1111111111 -0.4667 17 C -3.9704 -4.1439 -0.5312 C.3 1 UNL1111111111 -0.4628 18 C -3.9708 -0.3084 -0.0849 C.ar 1 UNL1111111111 0.0485 19 C -1.1653 -2.6714 0.9627 C.ar 1 UNL1111111111 -0.1836 20 C -1.5862 -2.4764 -1.3990 C.ar 1 UNL1111111111 -0.1711 21 C 0.6715 -2.3540 -0.5677 C.ar 1 UNL1111111111 -0.1499 22 C 0.2005 -2.5469 0.7306 C.ar 1 UNL1111111111 -0.1117 23 C -0.2224 -2.3405 -1.6390 C.ar 1 UNL1111111111 -0.0857 24 C -4.5765 0.2961 1.0820 C.ar 1 UNL1111111111 0.0430 25 CA 4.2587 -1.2898 0.0327 C.3 1 UNL1111111111 0.0372 26 C 2.1145 -2.1563 -0.8347 C.2 0 ACE0 0.5998 27 CB 4.6008 0.0819 -0.5813 C.3 1 UNL1 -0.2821 28 C -2.7460 1.6131 -0.3865 C.ar 1 UNL1 -0.2227 29 CG 4.0004 1.2476 0.2026 C.3 1 UNL1 -0.3457 30 C -3.3578 2.2367 0.7535 C.ar 1 UNL1 0.3713 31 C 4.8786 -1.3796 1.4215 C.2 1 UNL1 0.6043 32 C -1.7563 2.3968 -1.1017 C.ar 1 UNL1 0.4870 33 CD 4.3340 2.5406 -0.4698 C.2 1 UNL1 0.6479 34 C -2.1259 4.1605 0.3897 C.ar 1 UNL1 0.5779 35 H -5.4553 -1.8354 -0.3638 H 1 UNL1 0.1579 36 H -4.2528 -1.7400 -1.6486 H 1 UNL1 0.1701 37 H -3.5114 -3.7546 2.1102 H 1 UNL1 0.1533 38 H -3.5993 -1.9873 2.1647 H 1 UNL1 0.1554 39 H -5.0290 -2.9425 1.7535 H 1 UNL1 0.1506 40 H -3.8213 -4.1228 -1.6162 H 1 UNL1 0.1496 41 H -3.3726 -4.9758 -0.1407 H 1 UNL1 0.1545 42 H -5.0235 -4.3795 -0.3483 H 1 UNL1 0.1501 43 H -1.5129 -2.8055 1.9867 H 1 UNL1 0.1626 44 H -2.2790 -2.4569 -2.2399 H 1 UNL1 0.1583 45 H 0.8915 -2.6151 1.5715 H 1 UNL1 0.1575 46 H 0.1522 -2.2319 -2.6592 H 1 UNL1 0.1672 47 H -5.3140 -0.2643 1.6738 H 1 UNL1 0.1876 48 HA 4.6944 -2.0982 -0.6325 H 1 UNL1 0.2043 49 HB1 4.2263 0.1067 -1.6289 H 1 UNL1 0.1827 50 HB2 5.7033 0.1888 -0.6635 H 1 UNL1 0.1725 51 H 2.3831 -1.1725 1.0177 H 1 UNL1 0.3321 52 HG1 4.3572 1.2616 1.2565 H 1 UNL1 0.1861 53 HG2 2.8919 1.1466 0.2775 H 1 UNL1 0.1943 54 H -0.3964 2.4572 -2.6428 H 1 UNL1 0.3261 55 H -1.2943 0.9806 -2.5108 H 1 UNL1 0.3325 56 H 6.6825 -1.5264 2.2097 H 1 UNL1 0.3609 57 HE1 4.1032 4.4692 -0.0745 H 1 UNL1 0.3560 58 H -1.0987 5.9385 0.2571 H 1 UNL1 0.3252 59 H -2.2436 5.8517 1.5551 H 1 UNL1 0.3297 @BOND 1 1 26 2 2 2 31 1 3 2 56 1 4 3 31 2 5 4 33 1 6 4 57 1 7 5 33 2 8 6 18 ar 9 6 28 ar 10 7 25 1 11 7 26 am 12 7 51 1 13 8 24 ar 14 8 30 ar 15 9 30 ar 16 9 34 ar 17 10 32 ar 18 10 34 ar 19 11 32 1 20 11 54 1 21 11 55 1 22 12 34 1 23 12 58 1 24 12 59 1 25 13 14 1 26 13 15 1 27 13 16 1 28 13 17 1 29 14 18 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 40 1 38 17 41 1 39 17 42 1 40 18 24 ar 41 19 22 ar 42 19 43 1 43 20 23 ar 44 20 44 1 45 21 22 ar 46 21 23 ar 47 21 26 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 27 1 52 25 31 1 53 25 48 1 54 27 29 1 55 27 49 1 56 27 50 1 57 28 30 ar 58 28 32 ar 59 29 33 1 60 29 52 1 61 29 53 1