@MOLECULE l-gamma-glutamyl-s-[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]-l-cysteinylglycine 63 63 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.7283 1.5426 -1.8399 N.3 1 UNK1111111111 -0.6410 2 C 5.2951 2.6438 -0.9580 C.3 1 UNK1111111111 -0.0057 3 C 4.4043 2.1719 0.2030 C.3 1 UNK1111111111 -0.2847 4 C 3.0509 1.6646 -0.3014 C.3 1 UNK1111111111 -0.3575 5 C 6.4941 3.3793 -0.3757 C.2 1 UNK1111111111 0.5931 6 O 7.6555 3.0795 -0.4507 O.2 1 UNK1111111111 -0.5024 7 O 6.0896 4.4992 0.2699 O.3 1 UNK1111111111 -0.5579 8 C 2.4577 0.7400 0.7288 C.2 1 UNK1111111111 0.5851 9 O 2.8763 0.6312 1.8628 O.2 1 UNK1111111111 -0.5311 10 N -5.5609 -0.0043 -0.7408 N.ar 1 UNK1111111111 -0.6763 11 C -4.6929 -1.0368 -0.4829 C.ar 1 UNK1111111111 0.5723 12 N -3.4299 -0.8606 0.0517 N.ar 1 UNK1111111111 -0.6480 13 C -3.0874 0.4152 0.3253 C.ar 1 UNK1111111111 0.3492 14 N -3.8494 1.5015 0.1087 N.ar 1 UNK1111111111 -0.6114 15 C -5.0931 1.2519 -0.4481 C.ar 1 UNK1111111111 0.5741 16 N 1.4082 -0.0605 0.3010 N.am 1 UNK1111111111 -0.6249 17 C 0.7305 -0.9241 1.2665 C.3 1 UNK1111111111 0.0307 18 C 1.2495 -2.3793 1.1908 C.2 1 UNK1111111111 0.5492 19 O 0.5585 -3.3149 1.5412 O.2 1 UNK1111111111 -0.5342 20 C -0.7731 -0.9822 1.0051 C.3 1 UNK1111111111 -0.3647 21 S -1.4923 0.7066 1.0531 S.3 1 UNK1111111111 0.1500 22 N -5.9044 2.2929 -0.7793 N.pl3 1 UNK1111111111 -0.4905 23 N -5.1184 -2.2907 -0.7740 N.pl3 1 UNK1111111111 -0.4796 24 C -4.2751 -3.4611 -0.4762 C.3 1 UNK1111111111 -0.0293 25 C -5.0899 -4.7381 -0.6657 C.3 1 UNK1111111111 -0.4644 26 C -5.6070 3.6696 -0.3326 C.3 1 UNK1111111111 0.1442 27 C -6.3184 4.6337 -1.2905 C.3 1 UNK1111111111 -0.4762 28 C -6.0819 3.8710 1.1122 C.3 1 UNK1111111111 -0.4849 29 N 2.5336 -2.5816 0.7451 N.am 2 GLY2222222222 -0.5700 30 CA 3.0407 -3.9371 0.5747 C.3 2 GLY2222222222 -0.1371 31 C 3.7013 -4.0541 -0.7785 C.2 2 GLY2222222222 0.6197 32 O 4.1550 -3.1720 -1.4589 O.2 2 GLY2222222222 -0.5053 33 OXT 3.7485 -5.3517 -1.1588 O.3 2 GLY2222222222 -0.5517 34 H 5.4491 0.6367 -1.4987 H 1 UNK1111111111 0.2607 35 H 6.7310 1.5374 -1.9811 H 1 UNK1111111111 0.2746 36 H 4.7259 3.3685 -1.6112 H 1 UNK1111111111 0.1833 37 H 4.2442 3.0014 0.9284 H 1 UNK1111111111 0.1781 38 H 4.9214 1.3838 0.7935 H 1 UNK1111111111 0.1713 39 H 3.1580 1.1560 -1.2835 H 1 UNK1111111111 0.1829 40 H 2.3619 2.5168 -0.4823 H 1 UNK1111111111 0.1799 41 H 6.8302 5.0229 0.6671 H 1 UNK1111111111 0.3600 42 H 0.9870 0.0371 -0.6103 H 1 UNK1111111111 0.3275 43 H 0.9493 -0.5638 2.3194 H 1 UNK1111111111 0.2003 44 H -1.2728 -1.6313 1.7604 H 1 UNK1111111111 0.2063 45 H -1.0054 -1.4765 0.0377 H 1 UNK1111111111 0.1936 46 H -6.8485 2.0846 -1.0864 H 1 UNK1111111111 0.3280 47 H -6.0463 -2.4287 -1.1502 H 1 UNK1111111111 0.3341 48 H -3.8832 -3.3848 0.5680 H 1 UNK1111111111 0.1622 49 H -3.3817 -3.4478 -1.1448 H 1 UNK1111111111 0.1509 50 H -4.4778 -5.6206 -0.4381 H 1 UNK1111111111 0.1608 51 H -5.9619 -4.7691 -0.0003 H 1 UNK1111111111 0.1558 52 H -5.4484 -4.8490 -1.6961 H 1 UNK1111111111 0.1522 53 H -4.4921 3.8253 -0.3871 H 1 UNK1111111111 0.1712 54 H -6.0568 5.6719 -1.0565 H 1 UNK1111111111 0.1563 55 H -6.0239 4.4480 -2.3318 H 1 UNK1111111111 0.1602 56 H -7.4088 4.5483 -1.2316 H 1 UNK1111111111 0.1505 57 H -7.1447 3.6428 1.2335 H 1 UNK1111111111 0.1508 58 H -5.5210 3.2209 1.7994 H 1 UNK1111111111 0.1683 59 H -5.9180 4.9035 1.4390 H 1 UNK1111111111 0.1544 60 H 3.1289 -1.8260 0.4459 H 2 GLY2222222222 0.3314 61 HA1 3.7846 -4.1798 1.3762 H 2 GLY2222222222 0.1810 62 HA2 2.2156 -4.6936 0.6886 H 2 GLY2222222222 0.2136 63 HXT 4.1914 -5.4989 -2.0323 H 2 GLY2222222222 0.3612 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 2 3 1 5 2 5 1 6 2 36 1 7 3 4 1 8 3 37 1 9 3 38 1 10 4 8 1 11 4 39 1 12 4 40 1 13 5 6 2 14 5 7 1 15 7 41 1 16 8 9 2 17 8 16 am 18 10 11 ar 19 10 15 ar 20 11 12 ar 21 11 23 1 22 12 13 ar 23 13 14 ar 24 13 21 1 25 14 15 ar 26 15 22 1 27 16 17 1 28 16 42 1 29 17 18 1 30 17 20 1 31 17 43 1 32 18 19 2 33 18 29 am 34 20 21 1 35 20 44 1 36 20 45 1 37 22 26 1 38 22 46 1 39 23 24 1 40 23 47 1 41 24 25 1 42 24 48 1 43 24 49 1 44 25 50 1 45 25 51 1 46 25 52 1 47 26 27 1 48 26 28 1 49 26 53 1 50 27 54 1 51 27 55 1 52 27 56 1 53 28 57 1 54 28 58 1 55 28 59 1 56 29 30 1 57 29 60 1 58 30 31 1 59 30 61 1 60 30 62 1 61 31 32 2 62 31 33 1 63 33 63 1