@MOLECULE n-(4-{[(2-amino-4-oxo-3,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-l-gamma-glutamyl-l-gamma-glutamyl-l-gamma-glutamyl-l-glutamic acid 99 101 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -14.3307 -0.8491 -0.0443 O.2 0 UNK0 -0.3921 2 C -14.0305 0.3128 -0.0307 C.ar 0 UNK0 0.6053 3 C -12.7395 0.9526 -0.2942 C.ar 0 UNK0 -0.1894 4 N -15.0858 1.2373 0.2916 N.ar 0 UNK0 -0.6278 5 C -12.6157 2.3759 -0.2138 C.ar 0 UNK0 0.3724 6 N -11.6889 0.1656 -0.6121 N.ar 0 UNK0 -0.2119 7 C -14.8612 2.6134 0.3290 C.ar 0 UNK0 0.5900 8 N -11.4005 2.9710 -0.4565 N.ar 0 UNK0 -0.3377 9 N -13.6720 3.1882 0.1051 N.ar 0 UNK0 -0.5280 10 C -10.5240 0.7581 -0.8544 C.ar 0 UNK0 -0.0142 11 N -15.9273 3.4390 0.5821 N.pl3 0 UNK0 -0.5946 12 C -10.3832 2.1813 -0.7696 C.ar 0 UNK0 0.0697 13 C -9.3625 -0.1192 -1.2390 C.3 0 UNK0 -0.0718 14 N -8.2659 0.0944 -0.2765 N.pl3 0 UNK0 -0.5282 15 C -7.0518 -0.5619 -0.4706 C.ar 0 UNK0 0.2812 16 C -6.6663 -1.0747 -1.7245 C.ar 0 UNK0 -0.2976 17 C -6.1510 -0.6265 0.6181 C.ar 0 UNK0 -0.2959 18 C -5.4037 -1.6282 -1.8819 C.ar 0 UNK0 -0.0146 19 C -4.8984 -1.1911 0.4456 C.ar 0 UNK0 -0.0363 20 C -4.5253 -1.7017 -0.7997 C.ar 0 UNK0 -0.2392 21 C -3.1927 -2.2988 -1.0258 C.2 0 UNK0 0.6091 22 O -2.4173 -1.9454 -1.8918 O.2 0 UNK0 -0.5345 23 N -2.8548 -3.3396 -0.1736 N.am 1 UNK1 -0.6151 24 C -1.5874 -4.0422 -0.3487 C.3 1 UNK1 0.0313 25 C -1.8494 -5.5247 -0.1143 C.2 1 UNK1 0.6014 26 O -2.7007 -6.0247 0.5703 O.2 1 UNK1 -0.4982 27 C -0.5272 -3.5758 0.6684 C.3 1 UNK1 -0.2755 28 C -0.0034 -2.1895 0.2877 C.3 1 UNK1 -0.3494 29 C 1.0229 -1.7604 1.3052 C.2 1 UNK1 0.5956 30 O 1.8575 -2.5027 1.7791 O.2 1 UNK1 -0.5367 31 O -0.9505 -6.2676 -0.7972 O.3 1 UNK1 -0.5491 32 N 0.9896 -0.4231 1.6726 N.am 1 UNK1 -0.6174 33 C 1.8998 0.0761 2.6966 C.3 1 UNK1 0.0251 34 C 1.0540 0.7055 3.7994 C.2 1 UNK1 0.5985 35 O -0.0308 1.2111 3.6996 O.2 1 UNK1 -0.4994 36 C 2.8467 1.1590 2.1466 C.3 1 UNK1 -0.2774 37 C 3.8580 0.5444 1.1763 C.3 1 UNK1 -0.3487 38 C 4.8314 1.6166 0.7505 C.2 1 UNK1 0.5947 39 O 5.3276 2.4159 1.5171 O.2 1 UNK1 -0.5354 40 O 1.7073 0.6356 4.9807 O.3 1 UNK1 -0.5477 41 N 5.1761 1.6310 -0.5925 N.am 1 UNK1 -0.6129 42 C 6.0394 2.6878 -1.1110 C.3 1 UNK1 0.0212 43 C 5.2679 3.4184 -2.2056 C.2 1 UNK1 0.5976 44 O 4.3332 3.0132 -2.8421 O.2 1 UNK1 -0.4975 45 C 7.3335 2.1230 -1.7245 C.3 1 UNK1 -0.2725 46 C 8.2423 1.5525 -0.6339 C.3 1 UNK1 -0.3514 47 C 9.5404 1.0956 -1.2531 C.2 1 UNK1 0.5952 48 O 9.9626 1.4873 -2.3196 O.2 1 UNK1 -0.5243 49 O 5.7873 4.6513 -2.3975 O.3 1 UNK1 -0.5475 50 N 10.2863 0.2040 -0.4895 N.am 1 UNK1 -0.6170 51 C 11.5090 -0.3731 -1.0360 C.3 1 UNK1 0.0260 52 C 11.2374 -1.8394 -1.3646 C.2 1 UNK1 0.5949 53 O 10.3850 -2.5517 -0.9096 O.2 1 UNK1 -0.4966 54 C 12.6606 -0.3210 -0.0158 C.3 1 UNK1 -0.2785 55 C 13.0909 1.1240 0.2311 C.3 1 UNK1 -0.3374 56 C 14.1977 1.1618 1.2345 C.2 1 UNK1 0.6445 57 O 14.8943 0.2665 1.6317 O.2 1 UNK1 -0.5039 58 O 14.3600 2.4292 1.6988 O.3 1 UNK1 -0.5684 59 O 12.1322 -2.2809 -2.2770 O.3 1 UNK1 -0.5496 60 H -16.0093 0.8439 0.4630 H 0 UNK0 0.3351 61 H -16.8026 3.0928 0.9088 H 0 UNK0 0.3152 62 H -15.7595 4.4323 0.6443 H 0 UNK0 0.3411 63 H -9.4129 2.6659 -0.9592 H 0 UNK0 0.2025 64 H -9.6757 -1.1944 -1.2765 H 0 UNK0 0.1701 65 H -9.0145 0.1541 -2.2663 H 0 UNK0 0.1653 66 H -8.5782 0.1995 0.6839 H 0 UNK0 0.3019 67 H -7.3396 -1.0341 -2.5746 H 0 UNK0 0.1652 68 H -6.4375 -0.2241 1.5860 H 0 UNK0 0.1653 69 H -5.0920 -2.0106 -2.8574 H 0 UNK0 0.1620 70 H -4.2001 -1.2302 1.2843 H 0 UNK0 0.1561 71 H -3.4839 -3.6829 0.5397 H 1 UNK1 0.3327 72 H -1.2039 -3.8824 -1.4024 H 1 UNK1 0.2061 73 H -0.9498 -3.5627 1.6932 H 1 UNK1 0.1624 74 H 0.3173 -4.2997 0.7019 H 1 UNK1 0.1772 75 H 0.4694 -2.2125 -0.7203 H 1 UNK1 0.1856 76 H -0.8436 -1.4706 0.1881 H 1 UNK1 0.1798 77 H -1.0573 -7.2447 -0.6721 H 1 UNK1 0.3601 78 H 0.2837 0.2163 1.3340 H 1 UNK1 0.3294 79 H 2.5046 -0.7807 3.1259 H 1 UNK1 0.2109 80 H 2.2740 1.9664 1.6477 H 1 UNK1 0.1620 81 H 3.3868 1.6501 2.9888 H 1 UNK1 0.1825 82 H 4.4226 -0.2788 1.6703 H 1 UNK1 0.1851 83 H 3.3356 0.0692 0.3224 H 1 UNK1 0.1715 84 H 1.2112 1.0354 5.7397 H 1 UNK1 0.3594 85 H 4.7308 1.0305 -1.2727 H 1 UNK1 0.3275 86 H 6.2948 3.4171 -0.2821 H 1 UNK1 0.2099 87 H 7.1084 1.3449 -2.4817 H 1 UNK1 0.1643 88 H 7.8696 2.9262 -2.2807 H 1 UNK1 0.1833 89 H 8.4534 2.3222 0.1417 H 1 UNK1 0.1829 90 H 7.7270 0.7272 -0.0999 H 1 UNK1 0.1749 91 H 5.3275 5.1746 -3.1029 H 1 UNK1 0.3607 92 H 9.9141 -0.2272 0.3441 H 1 UNK1 0.3231 93 H 11.8019 0.1740 -1.9838 H 1 UNK1 0.2113 94 H 12.3672 -0.8049 0.9387 H 1 UNK1 0.1648 95 H 13.5222 -0.9185 -0.3912 H 1 UNK1 0.1804 96 H 13.4267 1.6119 -0.7126 H 1 UNK1 0.1892 97 H 12.2314 1.7452 0.5748 H 1 UNK1 0.1929 98 H 15.0875 2.5221 2.3611 H 1 UNK1 0.3576 99 H 12.0108 -3.2308 -2.5325 H 1 UNK1 0.3604 @BOND 1 91 49 1 2 69 18 1 3 44 43 2 4 67 16 1 5 99 59 1 6 87 45 1 7 49 43 1 8 48 47 2 9 88 45 1 10 59 52 1 11 65 13 1 12 43 42 1 13 93 51 1 14 22 21 2 15 18 16 ar 16 18 20 ar 17 16 15 ar 18 45 42 1 19 45 46 1 20 72 24 1 21 52 51 1 22 52 53 2 23 64 13 1 24 85 41 1 25 47 46 1 26 47 50 am 27 13 10 1 28 13 14 1 29 42 41 1 30 42 86 1 31 51 50 1 32 51 54 1 33 21 20 1 34 21 23 am 35 63 12 1 36 10 12 ar 37 10 6 ar 38 20 19 ar 39 31 77 1 40 31 25 1 41 12 8 ar 42 75 28 1 43 96 55 1 44 46 90 1 45 46 89 1 46 6 3 ar 47 41 38 am 48 50 92 1 49 15 14 1 50 15 17 ar 51 8 5 ar 52 95 54 1 53 24 23 1 54 24 25 1 55 24 27 1 56 3 5 ar 57 3 2 ar 58 14 66 1 59 5 9 ar 60 23 71 1 61 25 26 2 62 1 2 2 63 2 4 ar 64 54 55 1 65 54 94 1 66 9 7 ar 67 76 28 1 68 55 97 1 69 55 56 1 70 28 27 1 71 28 29 1 72 4 7 ar 73 4 60 1 74 83 37 1 75 7 11 1 76 19 17 ar 77 19 70 1 78 11 62 1 79 11 61 1 80 17 68 1 81 27 74 1 82 27 73 1 83 38 37 1 84 38 39 2 85 37 82 1 86 37 36 1 87 56 57 2 88 56 58 1 89 29 32 am 90 29 30 2 91 78 32 1 92 80 36 1 93 32 33 1 94 58 98 1 95 36 33 1 96 36 81 1 97 33 79 1 98 33 34 1 99 35 34 2 100 34 40 1 101 40 84 1