@MOLECULE n~2~-(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-n~6~-(iodoacetyl)-l-lysine 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.1395 -0.8999 -0.2654 I 1 UNK11 -0.0089 2 O -6.7106 0.9341 1.6907 O.3 1 UNK11 -0.5620 3 O -4.7294 0.2246 2.4331 O.2 1 UNK11 -0.4947 4 O -3.8213 3.0711 -1.2917 O.2 0 UNK0 -0.5431 5 O -1.9322 -3.9749 0.9643 O.2 1 UNK1 -0.5058 6 N -3.5431 1.3858 0.1832 N.am 1 UNK1 -0.6095 7 N -2.2911 -3.3977 -1.1942 N.am 1 UNK1 -0.6004 8 N 2.4114 3.8913 -0.1512 N.pl3 0 UNK0 -0.3872 9 N 3.9789 1.3689 0.0515 N.ar 0 UNK0 -0.2695 10 N 3.3148 -0.0601 2.4046 N.ar 0 UNK0 -0.3181 11 N 4.1194 -2.0488 1.4227 N.ar 0 UNK0 -0.5395 12 N 5.0165 -2.0322 -0.8641 N.ar 0 UNK0 -0.6294 13 N 5.0196 -0.1094 -2.1609 N.pl3 0 UNK0 -0.5414 14 N 4.9616 -3.9755 0.4207 N.pl3 0 UNK0 -0.5525 15 C -5.2223 -0.1705 -0.8149 C.3 1 UNK1 -0.3035 16 C -4.4529 -1.4284 -0.4059 C.3 1 UNK1 -0.2660 17 C -4.9541 1.0265 0.1198 C.3 1 UNK1 0.0310 18 C -4.6040 -2.5263 -1.4635 C.3 1 UNK1 -0.3025 19 C -3.7184 -3.7401 -1.1279 C.3 1 UNK1 -0.0689 20 C -5.3891 0.6727 1.5353 C.2 1 UNK1 0.6104 21 C -3.0617 2.4392 -0.5825 C.2 0 UNK0 0.6143 22 C -1.6212 2.7366 -0.4489 C.ar 0 UNK0 -0.2276 23 C 1.0936 3.4276 -0.2676 C.ar 0 UNK0 0.2727 24 C 3.1940 3.4636 1.0174 C.3 0 UNK0 -0.0752 25 C -0.9519 3.2538 -1.5617 C.ar 0 UNK0 -0.0121 26 C -0.9373 2.5759 0.7566 C.ar 0 UNK0 -0.0280 27 C 0.3920 3.5839 -1.4838 C.ar 0 UNK0 -0.2980 28 C 0.4035 2.9134 0.8515 C.ar 0 UNK0 -0.3003 29 C 3.4443 1.9754 1.0953 C.ar 0 UNK0 -0.0127 30 C -1.5045 -3.4920 -0.0634 C.2 1 UNK1 0.5747 31 C 3.2044 3.9639 -1.3915 C.3 0 UNK0 -0.2408 32 C 3.1073 1.2336 2.2892 C.ar 0 UNK0 0.0548 33 C -0.0650 -3.0494 -0.2070 C.3 1 UNK1 -0.3917 34 C 4.1889 0.0293 0.1376 C.ar 0 UNK0 -0.2259 35 C 3.8746 -0.7219 1.3219 C.ar 0 UNK0 0.3795 36 C 4.7518 -0.7139 -0.9749 C.ar 0 UNK0 0.4863 37 C 4.6936 -2.6426 0.3333 C.ar 0 UNK0 0.5733 38 H -4.9424 0.1289 -1.8468 H 1 UNK1 0.1629 39 H -6.3100 -0.3758 -0.8460 H 1 UNK1 0.1545 40 H -4.7991 -1.7973 0.5804 H 1 UNK1 0.1546 41 H -3.3790 -1.1956 -0.2663 H 1 UNK1 0.1501 42 H -5.5508 1.9180 -0.2479 H 1 UNK1 0.2052 43 H -5.6601 -2.8517 -1.5273 H 1 UNK1 0.1469 44 H -4.3496 -2.1330 -2.4653 H 1 UNK1 0.1405 45 H -3.9666 -4.1318 -0.1105 H 1 UNK1 0.1772 46 H -3.9155 -4.5708 -1.8435 H 1 UNK1 0.1349 47 H -2.9289 0.7395 0.6609 H 1 UNK1 0.3300 48 H -1.9828 -2.9204 -2.0228 H 1 UNK1 0.3087 49 H 2.6728 3.8275 1.9370 H 0 UNK0 0.1609 50 H 4.1749 4.0032 1.0030 H 0 UNK0 0.1665 51 H -1.5012 3.4027 -2.4957 H 0 UNK0 0.1642 52 H -1.4542 2.1911 1.6399 H 0 UNK0 0.1633 53 H 0.8902 3.9795 -2.3627 H 0 UNK0 0.1603 54 H 0.9075 2.7790 1.8024 H 0 UNK0 0.1597 55 H 4.2682 4.1460 -1.1662 H 0 UNK0 0.1504 56 H 2.8446 4.8146 -1.9974 H 0 UNK0 0.1486 57 H 3.1466 3.0375 -1.9883 H 0 UNK0 0.1422 58 H -7.0523 0.7341 2.5969 H 1 UNK1 0.3566 59 H 2.6630 1.7407 3.1582 H 0 UNK0 0.1913 60 H 0.4090 -3.4526 -1.1148 H 1 UNK1 0.1740 61 H 0.5183 -3.4023 0.6689 H 1 UNK1 0.2043 62 H 5.4097 -0.6258 -2.9254 H 0 UNK0 0.3257 63 H 4.8397 0.8718 -2.2645 H 0 UNK0 0.3290 64 H 5.4349 -4.4435 -0.3256 H 0 UNK0 0.3240 65 H 4.7851 -4.4639 1.2794 H 0 UNK0 0.3316 @BOND 1 1 33 1 2 2 20 1 3 2 58 1 4 3 20 2 5 4 21 2 6 5 30 2 7 6 17 1 8 6 21 am 9 6 47 1 10 7 19 1 11 7 30 am 12 7 48 1 13 8 23 1 14 8 24 1 15 8 31 1 16 9 29 ar 17 9 34 ar 18 10 32 ar 19 10 35 ar 20 11 35 ar 21 11 37 ar 22 12 36 ar 23 12 37 ar 24 13 36 1 25 13 62 1 26 13 63 1 27 14 37 1 28 14 64 1 29 14 65 1 30 15 16 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 18 1 35 16 40 1 36 16 41 1 37 17 20 1 38 17 42 1 39 18 19 1 40 18 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 21 22 1 45 22 25 ar 46 22 26 ar 47 23 27 ar 48 23 28 ar 49 24 29 1 50 24 49 1 51 24 50 1 52 25 27 ar 53 25 51 1 54 26 28 ar 55 26 52 1 56 27 53 1 57 28 54 1 58 29 32 ar 59 30 33 1 60 31 55 1 61 31 56 1 62 31 57 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 35 ar 67 34 36 ar