@MOLECULE (1z,5s)-5-carboxy-5-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-1-diazonio-1-penten-2-olate 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 OXT -1.8414 2.2400 2.2176 O.3 1 UNL1 -0.5142 2 O -0.4651 3.9776 -1.5300 O.2 1 UNL1 -0.5327 3 O -3.9724 2.3617 1.5837 O.2 1 UNL1 -0.5477 4 O -4.0575 -2.0369 -0.8695 O.2 1 UNL1 -0.5751 5 N -0.8150 2.1910 -0.1791 N.am 1 UNL1 -0.5872 6 N 5.0663 0.7626 -0.0315 N.pl3 1 UNL1 -0.3955 7 N 3.3014 -1.8126 0.7740 N.ar 1 UNL1 -0.2609 8 N 0.9979 -0.2203 1.2176 N.ar 1 UNL1 -0.3797 9 N -0.3331 -1.8809 0.2204 N.ar 1 UNL1 -0.5782 10 N 0.6296 -4.0625 -0.3674 N.ar 1 UNL1 -0.6314 11 N 2.8885 -4.5115 -0.0940 N.pl3 1 UNL1 -0.5428 12 N -6.4197 -0.9022 -0.0606 N.3 1 UNL1 0.3931 13 N -1.6353 -3.6056 -0.6686 N.pl3 1 UNL1 -0.5316 14 N -7.4139 -1.4336 -0.1386 N.3 1 UNL1 -0.1274 15 CA -2.2510 2.4058 -0.1363 C.3 1 UNL1 0.0373 16 C -2.9935 1.3491 -0.9850 C.3 1 UNL1 -0.2766 17 C -2.8018 -0.0679 -0.4473 C.3 1 UNL1 -0.3743 18 C 3.8994 1.4481 -0.5108 C.ar 1 UNL1 0.1905 19 C 4.7522 0.0871 1.2624 C.3 1 UNL1 -0.0833 20 C 1.4140 2.5933 -0.9350 C.ar 1 UNL1 -0.1572 21 C -0.0115 3.0169 -0.9441 C.2 1 UNL1 0.6000 22 C -2.8052 2.3385 1.2818 C.2 1 UNL1 0.6145 23 C 3.0807 0.9666 -1.5434 C.ar 1 UNL1 -0.2500 24 C 3.5504 2.6298 0.1671 C.ar 1 UNL1 -0.2253 25 C 1.8279 1.5371 -1.7442 C.ar 1 UNL1 -0.0769 26 C 2.3025 3.1999 -0.0473 C.ar 1 UNL1 -0.0803 27 C 3.3954 -0.5755 1.2280 C.ar 1 UNL1 -0.0283 28 C 5.6807 -0.1615 -1.0021 C.3 1 UNL1 -0.2730 29 C -4.0583 -0.8858 -0.4686 C.2 1 UNL1 0.5676 30 C 2.2078 0.1934 1.5316 C.ar 1 UNL1 0.0786 31 C 2.0581 -2.2947 0.5159 C.ar 1 UNL1 -0.2388 32 C 0.8805 -1.4814 0.6486 C.ar 1 UNL1 0.3844 33 C -5.2833 -0.2835 0.0305 C.3 1 UNL1 -0.5407 34 C 1.8523 -3.6415 0.0121 C.ar 1 UNL1 0.4918 35 C -0.4223 -3.1664 -0.2623 C.ar 1 UNL1 0.5856 36 HA -2.4879 3.4401 -0.5397 H 1 UNL1 0.1974 37 H -4.0651 1.6262 -1.0453 H 1 UNL1 0.1595 38 H -2.6214 1.4087 -2.0302 H 1 UNL1 0.1666 39 H -2.3889 -0.0809 0.5901 H 1 UNL1 0.2036 40 H -1.9968 -0.5892 -1.0207 H 1 UNL1 0.2024 41 H -0.4508 1.3602 0.2886 H 1 UNL1 0.3560 42 H 5.5547 -0.6497 1.4946 H 1 UNL1 0.1686 43 H 4.7962 0.8629 2.0608 H 1 UNL1 0.1587 44 H 3.3893 0.1184 -2.1492 H 1 UNL1 0.1668 45 H 4.2529 3.0708 0.8724 H 1 UNL1 0.1738 46 H 1.1588 1.1320 -2.5044 H 1 UNL1 0.1649 47 H 2.0040 4.0981 0.4961 H 1 UNL1 0.1672 48 H 6.6841 -0.4347 -0.6307 H 1 UNL1 0.1525 49 H 5.8188 0.3522 -1.9684 H 1 UNL1 0.1537 50 H 5.1107 -1.0903 -1.1683 H 1 UNL1 0.1383 51 H 2.2902 1.1766 2.0187 H 1 UNL1 0.1955 52 H -5.2295 0.6902 0.5354 H 1 UNL1 0.2485 53 HXT -2.1934 2.1466 3.1401 H 1 UNL1 0.3507 54 H 2.7485 -5.4386 -0.4483 H 1 UNL1 0.3259 55 H 3.8152 -4.2113 0.1470 H 1 UNL1 0.3303 56 H -1.7327 -4.5178 -1.0727 H 1 UNL1 0.3243 57 H -2.4412 -2.9837 -0.6749 H 1 UNL1 0.3606 @BOND 1 46 25 1 2 44 23 1 3 38 16 1 4 49 28 1 5 25 23 ar 6 25 20 ar 7 23 18 ar 8 2 21 2 9 50 28 1 10 56 13 1 11 37 16 1 12 40 17 1 13 28 48 1 14 28 6 1 15 16 17 1 16 16 15 1 17 21 20 1 18 21 5 am 19 20 26 ar 20 4 29 2 21 57 13 1 22 13 35 1 23 36 15 1 24 18 6 1 25 18 24 ar 26 29 17 1 27 29 33 1 28 54 11 1 29 17 39 1 30 10 35 ar 31 10 34 ar 32 35 9 ar 33 5 15 1 34 5 41 1 35 14 12 1 36 15 22 1 37 11 34 1 38 11 55 1 39 12 33 1 40 26 24 ar 41 26 47 1 42 6 19 1 43 34 31 ar 44 33 52 1 45 24 45 1 46 9 32 ar 47 31 32 ar 48 31 7 ar 49 32 8 ar 50 7 27 ar 51 8 30 ar 52 27 19 1 53 27 30 ar 54 19 42 1 55 19 43 1 56 22 3 2 57 22 1 1 58 30 51 1 59 1 53 1