@MOLECULE 2-({(4s)-4-carboxy-4-[(4-{[(2,4-diamino-6-pteridinyl)methyl]amino}benzoyl)amino]butyl}carbamoyl)benzoic acid 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.3367 4.0147 0.7780 O.3 1 UNL11 -0.5709 2 OXT -4.8654 3.0090 2.1190 O.2 1 UNL11 -0.4896 3 O -2.7268 4.3300 -0.7602 O.2 1 UNL11 -0.5402 4 O -4.1461 -2.4476 -2.2404 O.2 1 UNL11 -0.4929 5 O -1.3744 -2.3958 0.5946 O.3 1 UNL11 -0.5266 6 O -2.9673 -0.8531 0.4020 O.2 1 UNL11 -0.5342 7 N -3.3841 2.2527 -0.1947 N.am 1 UNL11 -0.6060 8 N -5.9614 -1.5673 -1.1927 N.am 1 UNL11 -0.5794 9 N 3.0387 1.7744 0.2159 N.pl3 1 UNL11 -0.5245 10 N 5.4213 -0.4439 -0.0863 N.ar 1 UNL11 -0.2570 11 N 7.1617 1.0763 1.5527 N.ar 1 UNL11 -0.3357 12 N 9.0181 0.0199 0.5584 N.ar 1 UNL11 -0.5425 13 N 8.7055 -1.6442 -1.2209 N.ar 1 UNL11 -0.6304 14 N 6.6029 -2.2108 -2.0103 N.pl3 1 UNL11 -0.5340 15 N 10.8239 -1.0585 -0.4371 N.pl3 1 UNL11 -0.5474 16 C -5.6577 1.3800 -0.6030 C.3 1 UNL11 -0.2954 17 CA -4.7873 2.6184 -0.3187 C.3 1 UNL11 0.0427 18 C -5.2546 0.7104 -1.9174 C.3 1 UNL11 -0.2930 19 C -6.1262 -0.5234 -2.2116 C.3 1 UNL11 -0.0628 20 C -5.2690 3.2059 1.0075 C.2 1 UNL11 0.6031 21 C -2.4063 3.2109 -0.4068 C.2 1 UNL11 0.6082 22 C -1.0060 2.7765 -0.2193 C.ar 1 UNL11 -0.2267 23 C -4.8666 -2.4041 -1.2668 C.2 1 UNL11 0.5650 24 C -0.0303 3.3593 -1.0379 C.ar 1 UNL11 0.0002 25 C -0.6315 1.8503 0.7527 C.ar 1 UNL11 -0.0265 26 C 1.6799 2.0408 0.0612 C.ar 1 UNL11 0.2858 27 C -4.6843 -3.3110 -0.0905 C.ar 1 UNL11 -0.0770 28 C 1.2986 2.9919 -0.9141 C.ar 1 UNL11 -0.3099 29 C 0.6977 1.4690 0.8921 C.ar 1 UNL11 -0.3200 30 C 3.4628 0.5626 0.9409 C.3 1 UNL11 -0.0656 31 C -3.5820 -3.1567 0.7511 C.ar 1 UNL11 -0.1042 32 C -5.6026 -4.3319 0.1380 C.ar 1 UNL11 -0.1406 33 C 4.9559 0.4133 0.8059 C.ar 1 UNL11 -0.0180 34 C -3.3688 -4.0552 1.7966 C.ar 1 UNL11 -0.0864 35 C -5.4143 -5.2017 1.2119 C.ar 1 UNL11 -0.1094 36 C -4.2958 -5.0697 2.0324 C.ar 1 UNL11 -0.1496 37 C 6.7680 -0.5784 -0.1911 C.ar 1 UNL11 -0.2361 38 C 5.8535 1.1925 1.6265 C.ar 1 UNL11 0.0735 39 C -2.6686 -2.0116 0.5574 C.2 1 UNL11 0.6656 40 C 7.6787 0.1683 0.6383 C.ar 1 UNL11 0.3845 41 C 7.3650 -1.4933 -1.1485 C.ar 1 UNL11 0.4879 42 C 9.4762 -0.8859 -0.3619 C.ar 1 UNL11 0.5789 43 H -5.5643 0.6591 0.2356 H 1 UNL11 0.1544 44 H -6.7224 1.6886 -0.6349 H 1 UNL11 0.1551 45 HA -4.9090 3.3933 -1.1321 H 1 UNL11 0.2002 46 H -4.1864 0.4004 -1.8815 H 1 UNL11 0.1755 47 H -5.3242 1.4255 -2.7576 H 1 UNL11 0.1510 48 H -5.8494 -0.9465 -3.2087 H 1 UNL11 0.1638 49 H -7.2024 -0.2517 -2.2602 H 1 UNL11 0.1366 50 H -3.1798 1.3083 0.1029 H 1 UNL11 0.3401 51 H -6.4441 -1.4322 -0.3187 H 1 UNL11 0.3083 52 H -0.3318 4.1093 -1.7757 H 1 UNL11 0.1692 53 H -1.3834 1.4234 1.4213 H 1 UNL11 0.1581 54 H 2.0494 3.4433 -1.5544 H 1 UNL11 0.1621 55 H 0.9682 0.7511 1.6575 H 1 UNL11 0.1572 56 H 3.6460 2.0212 -0.5582 H 1 UNL11 0.3029 57 H 2.9457 -0.3487 0.5517 H 1 UNL11 0.1563 58 H 3.1792 0.6688 2.0170 H 1 UNL11 0.1615 59 H -6.6814 4.4599 1.5885 H 1 UNL11 0.3545 60 H -6.4652 -4.4515 -0.5204 H 1 UNL11 0.1684 61 H -2.4833 -3.9611 2.4270 H 1 UNL11 0.1700 62 H -6.1443 -5.9876 1.4065 H 1 UNL11 0.1572 63 H -4.1439 -5.7608 2.8609 H 1 UNL11 0.1590 64 H 5.4538 1.9249 2.3444 H 1 UNL11 0.1989 65 H 7.0242 -2.8457 -2.6626 H 1 UNL11 0.3263 66 H 5.6019 -2.1344 -1.9729 H 1 UNL11 0.3326 67 H -0.7376 -1.6517 0.4200 H 1 UNL11 0.3601 68 H 11.2172 -1.7009 -1.0964 H 1 UNL11 0.3257 69 H 11.4300 -0.5202 0.1564 H 1 UNL11 0.3322 @BOND 1 1 20 1 2 1 59 1 3 2 20 2 4 3 21 2 5 4 23 2 6 5 39 1 7 5 67 1 8 6 39 2 9 7 17 1 10 7 21 am 11 7 50 1 12 8 19 1 13 8 23 am 14 8 51 1 15 9 26 1 16 9 30 1 17 9 56 1 18 10 33 ar 19 10 37 ar 20 11 38 ar 21 11 40 ar 22 12 40 ar 23 12 42 ar 24 13 41 ar 25 13 42 ar 26 14 41 1 27 14 65 1 28 14 66 1 29 15 42 1 30 15 68 1 31 15 69 1 32 16 17 1 33 16 18 1 34 16 43 1 35 16 44 1 36 17 20 1 37 17 45 1 38 18 19 1 39 18 46 1 40 18 47 1 41 19 48 1 42 19 49 1 43 21 22 1 44 22 24 ar 45 22 25 ar 46 23 27 1 47 24 28 ar 48 24 52 1 49 25 29 ar 50 25 53 1 51 26 28 ar 52 26 29 ar 53 27 31 ar 54 27 32 ar 55 28 54 1 56 29 55 1 57 30 33 1 58 30 57 1 59 30 58 1 60 31 34 ar 61 31 39 1 62 32 35 ar 63 32 60 1 64 33 38 ar 65 34 36 ar 66 34 61 1 67 35 36 ar 68 35 62 1 69 36 63 1 70 37 40 ar 71 37 41 ar 72 38 64 1