@MOLECULE (2s)-2-({(2s)-2-{[(2s,3s,4s)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino}-2-[5-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]acetyl}amino)pentanedioic acid 76 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6061 0.5181 0.4324 O.3 1 UNL1 -0.4557 2 O -0.6469 2.5982 2.0258 O.3 1 UNL1 -0.5079 3 O -3.0496 3.4001 2.1609 O.3 1 UNL1 -0.5176 4 O 0.6199 -1.5621 -0.5577 O.2 1 UNL1 -0.5388 5 O 1.1372 -0.3954 3.1534 O.2 1 UNL1 -0.5699 6 O -6.1869 2.5067 1.3451 O.2 1 UNL1 -0.4443 7 O 4.9503 2.5377 1.4929 O.3 1 UNL1 -0.5441 8 O -7.6743 1.5536 -2.8344 O.2 1 UNL1 -0.4893 9 OXT -3.7512 -2.7287 -0.6437 O.3 1 UNL1 -0.5751 10 O -3.0899 -4.3828 -1.9794 O.2 1 UNL1 -0.4728 11 OE2 2.4383 -4.4754 0.7255 O.3 1 UNL1 -0.5744 12 OE1 1.1544 -5.0353 -1.0092 O.2 1 UNL1 -0.5037 13 O 7.0976 2.2039 -4.2116 O.3 1 UNL1 -0.4461 14 N 0.9799 0.5077 1.0937 N.am 1 UNL1 -0.5661 15 N -1.4221 -2.1083 0.2726 N.am 1 UNL1 -0.5778 16 N -6.9362 2.0784 -0.7289 N.ar 1 UNL1 -0.6205 17 N -5.5354 0.9727 -2.3216 N.ar 1 UNL1 -0.5319 18 N 3.8622 -0.3554 3.2685 N.3 1 UNL1 -0.6083 19 N 5.0672 2.2077 -1.2657 N.ar 1 UNL1 -0.3546 20 C -1.2952 1.0361 0.2415 C.3 1 UNL1 0.0359 21 C -1.2674 2.4786 0.7839 C.3 1 UNL1 0.0584 22 C -2.7699 2.8703 0.8900 C.3 1 UNL1 0.0395 23 C -3.5357 1.5298 0.8192 C.3 1 UNL1 0.1468 24 CA -0.3831 0.0247 0.9658 C.3 1 UNL1 -0.0211 25 C -4.6350 1.5168 -0.1863 C.ar 1 UNL1 -0.3426 26 C -0.3373 -1.2766 0.1332 C.2 2 ACE2 0.5373 27 CA 3.1916 0.5149 2.2899 C.3 1 UNL1 -0.0216 28 C 1.6972 0.1507 2.2206 C.2 1 UNL1 0.5350 29 C 3.8753 0.4615 0.9031 C.3 1 UNL1 -0.1415 30 C -5.9077 2.0692 0.2567 C.ar 1 UNL1 0.6039 31 C -4.4896 0.9690 -1.4202 C.ar 1 UNL1 0.1743 32 CA -1.4708 -3.3782 -0.4409 C.3 1 UNL1 0.0193 33 C 5.2032 1.2580 0.9611 C.3 1 UNL1 0.1630 34 C 4.1069 -0.9646 0.4146 C.3 1 UNL1 -0.4603 35 CB -1.2455 -4.5713 0.5183 C.3 1 UNL1 -0.2697 36 C -6.7918 1.5493 -2.0062 C.ar 1 UNL1 0.6934 37 C 5.7794 1.4078 -0.4371 C.ar 1 UNL1 0.0585 38 C -2.8142 -3.5842 -1.1281 C.2 1 UNL1 0.5966 39 CG 0.1421 -4.5261 1.1590 C.3 1 UNL1 -0.3367 40 C 6.9717 0.7940 -0.8325 C.ar 1 UNL1 -0.1618 41 CD 1.2281 -4.7126 0.1461 C.2 1 UNL1 0.6572 42 C 7.4618 1.0324 -2.1164 C.ar 1 UNL1 -0.2365 43 C 5.5192 2.4447 -2.5002 C.ar 1 UNL1 -0.0191 44 C 6.7297 1.8737 -2.9515 C.ar 1 UNL1 0.1900 45 H -1.1186 1.0201 -0.8565 H 1 UNL1 0.1422 46 H -0.6711 3.1651 0.1487 H 1 UNL1 0.1577 47 H -3.0833 3.6011 0.1207 H 1 UNL1 0.1406 48 H -3.9034 1.2260 1.8351 H 1 UNL1 0.1841 49 HA -0.8069 -0.1918 1.9917 H 1 UNL1 0.2073 50 H 1.4378 0.8205 0.2464 H 1 UNL1 0.3253 51 H -1.1656 2.1240 2.7230 H 1 UNL1 0.3352 52 H -2.4180 4.1253 2.3799 H 1 UNL1 0.3286 53 HA 3.2590 1.5763 2.6811 H 1 UNL1 0.1959 54 H 3.2269 0.9954 0.1585 H 1 UNL1 0.1469 55 H -3.5545 0.4922 -1.7536 H 1 UNL1 0.1893 56 H -2.2719 -1.7829 0.7234 H 1 UNL1 0.3451 57 HA -0.6633 -3.3979 -1.2456 H 1 UNL1 0.2211 58 H 5.9237 0.8193 1.6905 H 1 UNL1 0.1720 59 H 4.5256 -0.9762 -0.5994 H 1 UNL1 0.1527 60 H 3.1621 -1.5275 0.3687 H 1 UNL1 0.1680 61 H 4.7982 -1.5215 1.0582 H 1 UNL1 0.1555 62 H -7.8495 2.4679 -0.4761 H 1 UNL1 0.3499 63 H -5.4327 0.5721 -3.2510 H 1 UNL1 0.3410 64 H1 3.4179 -0.2856 4.1767 H 1 UNL1 0.2645 65 H2 3.8269 -1.3246 2.9851 H 1 UNL1 0.2520 66 HB1 -2.0193 -4.5720 1.3122 H 1 UNL1 0.1590 67 HB2 -1.3739 -5.5177 -0.0501 H 1 UNL1 0.1753 68 HG1 0.2333 -5.3026 1.9515 H 1 UNL1 0.1851 69 HG2 0.2964 -3.5612 1.7020 H 1 UNL1 0.1973 70 H 4.4852 3.1093 0.8399 H 1 UNL1 0.3314 71 H 7.5122 0.1443 -0.1470 H 1 UNL1 0.1713 72 H 8.3900 0.5766 -2.4500 H 1 UNL1 0.1686 73 HXT -4.6428 -2.8199 -1.0558 H 1 UNL1 0.3610 74 H 4.9201 3.0917 -3.1471 H 1 UNL1 0.1903 75 HE2 3.1972 -4.5452 0.0975 H 1 UNL1 0.3561 76 H 7.9261 1.7358 -4.4887 H 1 UNL1 0.3304 @BOND 1 76 13 1 2 13 44 1 3 63 17 1 4 74 43 1 5 44 43 ar 6 44 42 ar 7 8 36 2 8 43 19 ar 9 72 42 1 10 17 36 ar 11 17 31 ar 12 42 40 ar 13 36 16 ar 14 10 38 2 15 55 31 1 16 31 25 ar 17 19 37 ar 18 57 32 1 19 38 9 1 20 38 32 1 21 73 9 1 22 12 41 2 23 45 20 1 24 40 37 ar 25 40 71 1 26 16 62 1 27 16 30 ar 28 59 34 1 29 4 26 2 30 32 15 1 31 32 35 1 32 37 33 1 33 25 30 ar 34 25 23 1 35 67 35 1 36 75 11 1 37 47 22 1 38 26 15 am 39 26 24 1 40 41 11 1 41 41 39 1 42 46 21 1 43 54 29 1 44 20 1 1 45 20 21 1 46 20 24 1 47 50 14 1 48 30 6 2 49 15 56 1 50 60 34 1 51 34 29 1 52 34 61 1 53 1 23 1 54 35 39 1 55 35 66 1 56 21 22 1 57 21 2 1 58 23 22 1 59 23 48 1 60 70 7 1 61 22 3 1 62 29 33 1 63 29 27 1 64 33 7 1 65 33 58 1 66 24 14 1 67 24 49 1 68 14 28 am 69 39 69 1 70 39 68 1 71 2 51 1 72 3 52 1 73 28 27 1 74 28 5 2 75 27 53 1 76 27 18 1 77 65 18 1 78 18 64 1