@MOLECULE n-{4-[6-(2,4-diamino-6-oxohexahydro-5-pyrimidinyl)-1,1,1-trifluoro-2,2-dihydroxy-3-hexanyl]benzoyl}glutamic acid 68 69 0 0 0 SMALL GASTEIGER @ATOM 1 OE1 7.8720 -1.5716 -2.3226 O.3 1 GLU111111111 -0.5643 2 CD 7.6034 -0.2490 -2.1658 C.2 1 GLU111111111 0.6450 3 OE2 7.8260 0.5331 -3.0518 O.2 1 GLU111111111 -0.5118 4 CG 7.0260 0.0013 -0.8107 C.3 1 GLU111111111 -0.3369 5 CB 6.8545 1.5028 -0.5895 C.3 1 GLU111111111 -0.2857 6 CA 6.0606 1.7713 0.7044 C.3 1 GLU111111111 0.0351 7 N 4.6546 1.4201 0.5489 N.am 1 GLU111111111 -0.6052 8 C 4.1121 0.3762 1.2814 C.2 0 UNK0 0.5826 9 O 4.7948 -0.2427 2.0708 O.2 0 UNK0 -0.5068 10 C 2.6822 0.0731 1.0211 C.ar 0 UNK0 -0.1329 11 C 1.8475 -0.1154 2.1213 C.ar 0 UNK0 -0.0846 12 C 0.5173 -0.4757 1.9234 C.ar 0 UNK0 -0.1650 13 C 0.0301 -0.6664 0.6288 C.ar 0 UNK0 -0.0008 14 C 0.8707 -0.4653 -0.4688 C.ar 0 UNK0 -0.1515 15 C 2.1982 -0.0939 -0.2753 C.ar 0 UNK0 -0.1126 16 C -1.3938 -1.1088 0.4378 C.3 0 UNK0 -0.1861 17 C -2.1677 -0.0680 -0.3895 C.3 0 UNK0 -0.2590 18 C -3.6823 -0.2755 -0.2738 C.3 0 UNK0 -0.2680 19 C -4.4325 0.9148 -0.8761 C.3 0 UNK0 -0.2785 20 C -5.9485 0.7162 -0.8244 C.3 0 UNK0 -0.2606 21 C -6.6365 1.8385 -1.5748 C.2 0 UNK0 0.5780 22 O -6.0798 2.5156 -2.4162 O.2 0 UNK0 -0.5314 23 N -7.9722 2.0664 -1.3060 N.am 0 UNK0 -0.6291 24 C -8.7310 1.4495 -0.2054 C.3 0 UNK0 0.4265 25 N -9.2149 2.5611 0.6367 N.3 0 UNK0 -0.7305 26 N -7.9467 0.4336 0.5364 N.3 0 UNK0 -0.6355 27 C -6.4925 0.6425 0.6270 C.3 0 UNK0 0.2248 28 N -6.1985 1.8398 1.4472 N.3 0 UNK0 -0.7111 29 C -1.4322 -2.5085 -0.2019 C.3 0 UNK0 0.4656 30 O -2.7376 -2.9724 -0.0711 O.3 0 UNK0 -0.5720 31 O -1.0178 -2.5718 -1.5261 O.3 0 UNK0 -0.5643 32 C -0.4895 -3.5692 0.4789 C.3 0 UNK0 0.4707 33 F -0.7286 -4.7988 0.0373 F 0 UNK0 -0.1927 34 F 0.8026 -3.3609 0.2731 F 0 UNK0 -0.1733 35 F -0.6496 -3.6281 1.7965 F 0 UNK0 -0.1939 36 C 6.1985 3.2557 1.0282 C.2 1 GLU1 0.5981 37 O 6.9827 3.7717 1.7734 O.2 1 GLU1 -0.4783 38 OXT 5.3081 3.9892 0.3137 O.3 1 GLU1 -0.5689 39 HE1 8.2564 -1.7992 -3.2044 H 1 GLU1 0.3571 40 HG1 7.6691 -0.4574 -0.0248 H 1 GLU1 0.1922 41 HG2 6.0518 -0.5339 -0.7121 H 1 GLU1 0.1956 42 HB1 6.3457 1.9686 -1.4618 H 1 GLU1 0.1753 43 HB2 7.8477 1.9971 -0.5379 H 1 GLU1 0.1680 44 HA 6.5105 1.1833 1.5644 H 1 GLU1 0.2093 45 H 4.1043 1.9894 -0.0770 H 1 GLU1 0.3299 46 H 2.2430 -0.0019 3.1346 H 0 UNK0 0.1715 47 H -0.1311 -0.6275 2.7855 H 0 UNK0 0.1620 48 H 0.5001 -0.6263 -1.4813 H 0 UNK0 0.1645 49 H 2.8551 0.0394 -1.1352 H 0 UNK0 0.1594 50 H -1.9054 -1.1953 1.4393 H 0 UNK0 0.1856 51 H -1.8529 -0.0777 -1.4490 H 0 UNK0 0.1381 52 H -1.9005 0.9466 -0.0225 H 0 UNK0 0.1562 53 H -3.9617 -0.4167 0.7876 H 0 UNK0 0.1402 54 H -3.9849 -1.2140 -0.7791 H 0 UNK0 0.1586 55 H -4.1258 1.0646 -1.9362 H 0 UNK0 0.1723 56 H -4.1457 1.8562 -0.3704 H 0 UNK0 0.1448 57 H -6.2155 -0.2448 -1.3425 H 0 UNK0 0.1924 58 H -8.4252 2.8712 -1.7384 H 0 UNK0 0.3388 59 H -9.6216 0.9067 -0.6557 H 0 UNK0 0.1609 60 H -8.4973 2.9562 1.2244 H 0 UNK0 0.2814 61 H -10.0342 2.3473 1.1763 H 0 UNK0 0.2725 62 H -8.3502 0.2656 1.4615 H 0 UNK0 0.2890 63 H -6.0654 -0.2631 1.1465 H 0 UNK0 0.1524 64 H -6.1990 2.6916 0.9071 H 0 UNK0 0.2650 65 H -5.3356 1.7693 1.9593 H 0 UNK0 0.2675 66 H -2.9296 -3.7449 -0.6513 H 0 UNK0 0.3538 67 H -1.5087 -1.9472 -2.1058 H 0 UNK0 0.3485 68 HXT 5.3593 4.9613 0.4892 H 1 GLU1 0.3622 @BOND 1 1 2 1 2 1 39 1 3 2 3 2 4 2 4 1 5 4 5 1 6 4 40 1 7 4 41 1 8 5 6 1 9 5 42 1 10 5 43 1 11 6 7 1 12 6 36 1 13 6 44 1 14 7 8 am 15 7 45 1 16 8 9 2 17 8 10 1 18 10 11 ar 19 10 15 ar 20 11 12 ar 21 11 46 1 22 12 13 ar 23 12 47 1 24 13 14 ar 25 13 16 1 26 14 15 ar 27 14 48 1 28 15 49 1 29 16 17 1 30 16 29 1 31 16 50 1 32 17 18 1 33 17 51 1 34 17 52 1 35 18 19 1 36 18 53 1 37 18 54 1 38 19 20 1 39 19 55 1 40 19 56 1 41 20 21 1 42 20 27 1 43 20 57 1 44 21 22 2 45 21 23 am 46 23 24 1 47 23 58 1 48 24 25 1 49 24 26 1 50 24 59 1 51 25 60 1 52 25 61 1 53 26 27 1 54 26 62 1 55 27 28 1 56 27 63 1 57 28 64 1 58 28 65 1 59 29 30 1 60 29 31 1 61 29 32 1 62 30 66 1 63 31 67 1 64 32 33 1 65 32 34 1 66 32 35 1 67 36 37 2 68 36 38 1 69 38 68 1