@MOLECULE n-{4-[(3r)-6-(2,6-diamino-4-oxo-1,4-dihydro-5-pyrimidinyl)-1,1,1-trifluoro-2,2-dihydroxy-3-hexanyl]benzoyl}-l-gamma-glutamyl-l-gamma-glutamyl-l-gamma-glutamyl-l-gamma-glutamyl-l-glutamic acid 128 129 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0482 -3.5897 0.2678 N.am 1 GLN111111111 -0.6127 2 CD 1.9266 -2.8004 0.1099 C.2 1 GLN111111111 0.6206 3 OE1 1.9221 -1.6371 0.4701 O.2 1 GLN111111111 -0.5887 4 CG 0.7020 -3.4749 -0.4605 C.3 1 GLN111111111 -0.3533 5 CB -0.0196 -4.2478 0.6442 C.3 1 GLN111111111 -0.2786 6 CA -1.4917 -4.4922 0.2573 C.3 1 GLN111111111 0.0336 7 C -2.1047 -5.4239 1.3020 C.2 1 GLN111111111 0.5943 8 O -1.6902 -6.6935 1.0768 O.3 1 GLN111111111 -0.5593 9 OXT -2.8281 -5.1442 2.2169 O.2 1 GLN111111111 -0.4876 10 N -2.2439 -3.2463 0.2530 N.am 1 GLN111111111 -0.6066 11 C -3.1649 -2.9917 -0.7568 C.2 0 UNK0 0.5892 12 O -3.2610 -3.7512 -1.6981 O.2 0 UNK0 -0.5119 13 C -3.9358 -1.7306 -0.6225 C.ar 0 UNK0 -0.1379 14 C -4.1575 -0.9805 -1.7777 C.ar 0 UNK0 -0.0834 15 C -4.8581 0.2190 -1.6968 C.ar 0 UNK0 -0.1592 16 C -4.4474 -1.3091 0.6041 C.ar 0 UNK0 -0.1125 17 C -5.1409 -0.1049 0.6839 C.ar 0 UNK0 -0.1651 18 C -5.3321 0.6702 -0.4627 C.ar 0 UNK0 0.0190 19 C -6.0698 1.9744 -0.3505 C.3 0 UNK0 -0.1853 20 C -5.2465 3.1482 -0.9077 C.3 0 UNK0 0.4567 21 C -3.7382 3.1857 -0.4627 C.3 0 UNK0 0.4679 22 F -2.9686 2.3631 -1.1674 F 0 UNK0 -0.1913 23 F -3.5460 2.8576 0.8092 F 0 UNK0 -0.1904 24 F -3.1867 4.3842 -0.6117 F 0 UNK0 -0.1840 25 O -5.7097 4.3848 -0.4587 O.3 0 UNK0 -0.5693 26 O -5.2832 3.0966 -2.2939 O.3 0 UNK0 -0.5625 27 C -7.4213 1.8856 -1.0868 C.3 0 UNK0 -0.2561 28 C -8.4246 1.0794 -0.2584 C.3 0 UNK0 -0.2763 29 C -9.6914 0.7745 -1.0759 C.3 0 UNK0 -0.2066 30 C -10.7136 0.1329 -0.2110 C.ar 0 UNK0 -0.4136 31 C -11.6256 0.8548 0.6038 C.ar 0 UNK0 0.4913 32 N -11.6269 2.2231 0.6845 N.pl3 0 UNK0 -0.5926 33 C -10.8193 -1.2611 -0.1167 C.ar 0 UNK0 0.5307 34 O -9.9829 -2.0226 -0.8395 O.3 0 UNK0 -0.4338 35 N -11.7110 -1.9225 0.6570 N.ar 0 UNK0 -0.6694 36 C -12.5597 -1.1307 1.3931 C.ar 0 UNK0 0.5976 37 N -13.4772 -1.7569 2.1871 N.pl3 0 UNK0 -0.5772 38 N -12.5557 0.2370 1.3936 N.ar 0 UNK0 -0.6507 39 OE1 10.5601 -0.7946 -2.9866 O.2 1 GLN1 -0.5086 40 OE2 8.5705 -1.6417 -3.5227 O.3 1 GLN1 -0.5723 41 CD 9.4076 -0.9657 -2.6890 C.2 1 GLN1 0.6492 42 CG 8.6677 -0.5290 -1.4688 C.3 1 GLN1 -0.3527 43 CB 9.6267 0.1266 -0.4747 C.3 1 GLN1 -0.2833 44 CA 8.9691 0.4503 0.8823 C.3 1 GLN1 0.0307 45 C 8.6459 -0.8678 1.5897 C.2 1 GLN1 0.6194 46 O 9.3326 -1.4495 2.3835 O.2 1 GLN1 -0.5010 47 OXT 7.4634 -1.3760 1.1787 O.3 1 GLN1 -0.6072 48 N 7.7844 1.2763 0.7314 N.am 1 GLN1 -0.6148 49 OE1 8.4960 2.8245 2.2205 O.2 1 GLN1 -0.5396 50 CD 7.6507 2.4644 1.4277 C.2 1 GLN1 0.5955 51 CG 6.3800 3.2356 1.1427 C.3 1 GLN1 -0.3611 52 CB 5.4038 3.0245 2.3007 C.3 1 GLN1 -0.2777 53 CA 4.0616 3.7292 2.0210 C.3 1 GLN1 0.0334 54 C 3.4000 4.0129 3.3703 C.2 1 GLN1 0.5966 55 O 2.7084 3.2713 4.0149 O.2 1 GLN1 -0.5060 56 OXT 3.7031 5.2600 3.7898 O.3 1 GLN1 -0.5444 57 N 3.1344 2.8906 1.2697 N.am 1 GLN1 -0.6197 58 OE1 2.9467 4.3746 -0.4269 O.2 1 GLN1 -0.5202 59 CD 2.5708 3.3416 0.0830 C.2 1 GLN1 0.6034 60 CG 1.4580 2.4816 -0.4744 C.3 1 GLN1 -0.3501 61 CB 1.6731 2.1749 -1.9572 C.3 1 GLN1 -0.2734 62 CA 3.0152 1.4659 -2.2457 C.3 1 GLN1 0.0193 63 C 2.8841 0.7140 -3.5683 C.2 1 GLN1 0.6032 64 O 2.5503 -0.4271 -3.7409 O.2 1 GLN1 -0.5082 65 OXT 3.1995 1.5313 -4.5972 O.3 1 GLN1 -0.5449 66 N 3.3486 0.4960 -1.2163 N.am 1 GLN1 -0.5893 67 OE1 5.5465 1.0548 -1.1723 O.2 1 GLN1 -0.5924 68 CD 4.6292 0.3852 -0.7295 C.2 1 GLN1 0.6151 69 CG 4.7719 -0.5873 0.4136 C.3 1 GLN1 -0.3704 70 CB 4.9255 -2.0063 -0.1355 C.3 1 GLN1 -0.2719 71 CA 4.2748 -3.0160 0.8336 C.3 1 GLN1 0.0310 72 C 5.2400 -4.1531 1.1226 C.2 1 GLN1 0.6093 73 O 5.1587 -5.3020 0.7904 O.2 1 GLN1 -0.4688 74 OXT 6.2842 -3.7042 1.8731 O.3 1 GLN1 -0.5887 75 H 3.1039 -4.5330 -0.0971 H 1 GLN1 0.3356 76 HG1 0.9428 -4.1294 -1.3207 H 1 GLN1 0.1732 77 HG2 0.0349 -2.6828 -0.8821 H 1 GLN1 0.2003 78 HB1 0.0355 -3.6911 1.6037 H 1 GLN1 0.1629 79 HB2 0.4819 -5.2211 0.8292 H 1 GLN1 0.1671 80 HA -1.5561 -4.9833 -0.7619 H 1 GLN1 0.2137 81 H -2.0659 -7.3576 1.7079 H 1 GLN1 0.3608 82 H -2.1797 -2.6662 1.0772 H 1 GLN1 0.3246 83 H -3.7859 -1.3402 -2.7405 H 0 UNK0 0.1716 84 H -5.0293 0.8090 -2.6003 H 0 UNK0 0.1778 85 H -4.3224 -1.9190 1.4995 H 0 UNK0 0.1614 86 H -5.5314 0.2271 1.6458 H 0 UNK0 0.1626 87 H -6.2700 2.2074 0.7328 H 0 UNK0 0.1777 88 H -6.6902 4.4561 -0.4907 H 0 UNK0 0.3481 89 H -5.0286 3.9544 -2.7100 H 0 UNK0 0.3536 90 H -7.8225 2.8927 -1.2997 H 0 UNK0 0.1295 91 H -7.2758 1.4163 -2.0825 H 0 UNK0 0.1663 92 H -7.9706 0.1215 0.0710 H 0 UNK0 0.1599 93 H -8.6903 1.6173 0.6698 H 0 UNK0 0.1389 94 H -9.4309 0.1017 -1.9253 H 0 UNK0 0.1635 95 H -10.0844 1.6917 -1.5551 H 0 UNK0 0.1279 96 H -12.3291 2.6867 1.2285 H 0 UNK0 0.3212 97 H -11.0658 2.7684 0.0688 H 0 UNK0 0.3101 98 H -10.1540 -3.0005 -0.6851 H 0 UNK0 0.3556 99 H -14.1259 -1.2182 2.7241 H 0 UNK0 0.3252 100 H -13.5301 -2.7553 2.2020 H 0 UNK0 0.3265 101 HE2 8.9928 -1.9311 -4.3669 H 1 GLN1 0.3564 102 HG1 8.1352 -1.3943 -1.0139 H 1 GLN1 0.1923 103 HG2 7.8485 0.1721 -1.7683 H 1 GLN1 0.2048 104 HB1 10.5159 -0.5203 -0.3097 H 1 GLN1 0.1721 105 HB2 10.0340 1.0646 -0.9123 H 1 GLN1 0.1759 106 HA 9.7223 0.9950 1.5390 H 1 GLN1 0.2065 107 HXT 7.1716 -2.2197 1.5979 H 1 GLN1 0.3751 108 H 7.0912 0.9943 0.0383 H 1 GLN1 0.3510 109 HG1 5.9167 2.9447 0.1739 H 1 GLN1 0.1914 110 HG2 6.6358 4.3123 1.0317 H 1 GLN1 0.1818 111 HB1 5.8581 3.4224 3.2364 H 1 GLN1 0.1753 112 HB2 5.2439 1.9432 2.4818 H 1 GLN1 0.1556 113 HA 4.2375 4.7004 1.4649 H 1 GLN1 0.2128 114 HXT 3.2971 5.5017 4.6611 H 1 GLN1 0.3582 115 H 2.8413 2.0279 1.7047 H 1 GLN1 0.3228 116 HG1 0.5018 3.0435 -0.3495 H 1 GLN1 0.1856 117 HG2 1.3143 1.5442 0.1007 H 1 GLN1 0.1689 118 HB1 1.6474 3.1230 -2.5420 H 1 GLN1 0.1808 119 HB2 0.8205 1.5649 -2.3231 H 1 GLN1 0.1591 120 HA 3.8439 2.2367 -2.3253 H 1 GLN1 0.2171 121 HXT 3.1586 1.0961 -5.4862 H 1 GLN1 0.3578 122 H 2.6185 -0.1419 -0.9054 H 1 GLN1 0.3466 123 HG1 3.8897 -0.5119 1.0911 H 1 GLN1 0.1860 124 HG2 5.6439 -0.3022 1.0448 H 1 GLN1 0.2026 125 HB1 5.9953 -2.2355 -0.3177 H 1 GLN1 0.1744 126 HB2 4.4586 -2.0969 -1.1409 H 1 GLN1 0.1721 127 HA 4.0155 -2.5103 1.8136 H 1 GLN1 0.1969 128 HXT 6.9327 -4.4148 2.1265 H 1 GLN1 0.3801 @BOND 1 1 2 am 2 1 71 1 3 1 75 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 76 1 8 4 77 1 9 5 6 1 10 5 78 1 11 5 79 1 12 6 7 1 13 6 10 1 14 6 80 1 15 7 8 1 16 7 9 2 17 8 81 1 18 10 11 am 19 10 82 1 20 11 12 2 21 11 13 1 22 13 14 ar 23 13 16 ar 24 14 15 ar 25 14 83 1 26 15 18 ar 27 15 84 1 28 16 17 ar 29 16 85 1 30 17 18 ar 31 17 86 1 32 18 19 1 33 19 20 1 34 19 27 1 35 19 87 1 36 20 21 1 37 20 25 1 38 20 26 1 39 21 22 1 40 21 23 1 41 21 24 1 42 25 88 1 43 26 89 1 44 27 28 1 45 27 90 1 46 27 91 1 47 28 29 1 48 28 92 1 49 28 93 1 50 29 30 1 51 29 94 1 52 29 95 1 53 30 31 ar 54 30 33 ar 55 31 32 1 56 31 38 ar 57 32 96 1 58 32 97 1 59 33 34 1 60 33 35 ar 61 34 98 1 62 35 36 ar 63 36 37 1 64 36 38 ar 65 37 99 1 66 37 100 1 67 39 41 2 68 40 41 1 69 40 101 1 70 41 42 1 71 42 43 1 72 42 102 1 73 42 103 1 74 43 44 1 75 43 104 1 76 43 105 1 77 44 45 1 78 44 48 1 79 44 106 1 80 45 46 2 81 45 47 1 82 47 107 1 83 48 50 am 84 48 108 1 85 49 50 2 86 50 51 1 87 51 52 1 88 51 109 1 89 51 110 1 90 52 53 1 91 52 111 1 92 52 112 1 93 53 54 1 94 53 57 1 95 53 113 1 96 54 55 2 97 54 56 1 98 56 114 1 99 57 59 am 100 57 115 1 101 58 59 2 102 59 60 1 103 60 61 1 104 60 116 1 105 60 117 1 106 61 62 1 107 61 118 1 108 61 119 1 109 62 63 1 110 62 66 1 111 62 120 1 112 63 64 2 113 63 65 1 114 65 121 1 115 66 68 am 116 66 122 1 117 67 68 2 118 68 69 1 119 69 70 1 120 69 123 1 121 69 124 1 122 70 71 1 123 70 125 1 124 70 126 1 125 71 72 1 126 71 127 1 127 72 73 2 128 72 74 1 129 74 128 1