@MOLECULE (2s)-2-{[(2r)-2-{[(2r,3r,4r,5s,6r)-3-acetamido-2-{[{[{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydro-1(2h)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-4-yl]oxy}propanoyl]amino}propanoic acid 85 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 7.2937 -0.3589 -1.8171 N.ar 0 UNK0 -0.4811 2 C 7.0875 0.7470 -0.9584 C.ar 0 UNK0 0.7203 3 N 7.7448 1.9284 -1.2848 N.ar 0 UNK0 -0.6232 4 C 8.5646 2.0968 -2.4423 C.ar 0 UNK0 0.6178 5 C 8.6869 0.9182 -3.2809 C.ar 0 UNK0 -0.4230 6 C 8.0507 -0.2369 -2.9744 C.ar 0 UNK0 0.1701 7 O 6.4009 0.6501 0.0394 O.2 0 UNK0 -0.5427 8 O 9.0636 3.1833 -2.6071 O.2 0 UNK0 -0.4605 9 C 6.5821 -1.6150 -1.5244 C.3 0 UNK0 0.2637 10 C 6.8351 -2.1138 -0.0759 C.3 0 UNK0 0.0479 11 O 7.4959 -3.3447 -0.1843 O.3 0 UNK0 -0.5498 12 C 5.4186 -2.2151 0.5560 C.3 0 UNK0 0.0715 13 C 4.4477 -1.6961 -0.5199 C.3 0 UNK0 0.0308 14 O 5.2070 -1.3550 -1.6831 O.3 0 UNK0 -0.4301 15 O 5.1768 -3.5585 0.9008 O.3 0 UNK0 -0.5430 16 C 3.6310 -0.4543 -0.1154 C.3 0 UNK0 -0.0337 17 O 2.2611 -0.7791 0.1750 O.3 0 UNK0 -0.2453 18 P 1.8119 -1.5830 1.4762 P.3 0 UNK0 0.3875 19 O 1.2287 -2.8750 1.1776 O.2 0 UNK0 -0.1825 20 O 3.0537 -1.6061 2.4669 O.3 0 UNK0 -0.3561 21 O 0.6652 -0.7895 2.2170 O.3 0 UNK0 -0.2402 22 P 0.0091 0.5263 2.8049 P.3 0 UNK0 0.3828 23 O 0.8079 1.7120 3.0237 O.2 0 UNK0 -0.2340 24 O -0.5951 -0.0861 4.1424 O.3 0 UNK0 -0.3203 25 O -1.2166 0.5903 1.7681 O.3 0 UNK0 -0.3322 26 C -2.3865 1.3316 2.1068 C.3 0 UNK0 0.3081 27 C -3.4527 0.8571 1.0577 C.3 0 UNK0 -0.0381 28 N -3.3308 -0.5807 0.8143 N.am 0 UNK0 -0.6106 29 C -4.2895 -1.4482 1.3235 C.2 0 UNK0 0.6030 30 O -5.2594 -1.0231 1.9145 O.2 0 UNK0 -0.5300 31 C -4.1001 -2.9045 1.0098 C.3 0 UNK0 -0.5310 32 C -3.3742 1.6071 -0.2911 C.3 0 UNK0 0.0224 33 O -4.7024 1.7387 -0.7853 O.3 0 UNK0 -0.3799 34 C -2.9539 3.0878 -0.1406 C.3 0 UNK0 0.0765 35 O -2.5704 3.5724 -1.4101 O.3 0 UNK0 -0.5548 36 C -1.7046 3.1632 0.7483 C.3 0 UNK0 0.0364 37 O -2.1273 2.6953 2.0255 O.3 0 UNK0 -0.4199 38 C -1.2125 4.5841 1.0309 C.3 0 UNK0 -0.0108 39 O 0.1650 4.5912 1.3267 O.3 0 UNK0 -0.5577 40 C -5.0968 0.7881 -1.7525 C.3 0 UNK0 0.0464 41 C -6.5855 0.5427 -1.4586 C.2 0 UNK0 0.5633 42 O -7.3140 1.2964 -0.8626 O.2 0 UNK0 -0.4707 43 C -4.9525 1.4180 -3.1355 C.3 0 UNK0 -0.4851 44 N -7.0571 -0.6576 -1.9733 N.am 1 ALA1 -0.6435 45 CA -8.4649 -1.0180 -1.7964 C.3 1 ALA1 0.0653 46 C -8.5701 -2.5293 -1.9487 C.2 1 ALA1 0.6106 47 O -7.7515 -3.2813 -2.4111 O.2 1 ALA1 -0.5221 48 OXT -9.7626 -2.9735 -1.4931 O.3 1 ALA1 -0.5426 49 CB -9.3591 -0.3536 -2.8469 C.3 1 ALA1 -0.4670 50 H 7.6199 2.7257 -0.6548 H 0 UNK0 0.3472 51 H 9.3145 1.0248 -4.1641 H 0 UNK0 0.2069 52 H 8.1166 -1.1322 -3.6089 H 0 UNK0 0.1743 53 H 6.8443 -2.3864 -2.2929 H 0 UNK0 0.1614 54 H 7.5160 -1.4545 0.5038 H 0 UNK0 0.1697 55 H 6.9843 -4.0456 0.2936 H 0 UNK0 0.3481 56 H 5.3580 -1.6785 1.5294 H 0 UNK0 0.1826 57 H 3.7793 -2.5112 -0.8963 H 0 UNK0 0.1563 58 H 4.6172 -4.0179 0.2388 H 0 UNK0 0.3266 59 H 3.4662 0.2104 -1.0000 H 0 UNK0 0.1658 60 H 4.1325 0.1495 0.6665 H 0 UNK0 0.1581 61 H 3.1052 -0.7076 2.9681 H 0 UNK0 0.3327 62 H -0.8155 -1.0816 3.9881 H 0 UNK0 0.3241 63 H -2.7707 1.2087 3.1502 H 0 UNK0 0.1556 64 H -4.4740 1.0785 1.5040 H 0 UNK0 0.2094 65 H -2.4069 -0.9123 0.5571 H 0 UNK0 0.3307 66 H -4.2983 -3.5140 1.9053 H 0 UNK0 0.1813 67 H -4.8372 -3.2212 0.2526 H 0 UNK0 0.1854 68 H -3.1026 -3.1635 0.6389 H 0 UNK0 0.1708 69 H -2.7097 1.0886 -1.0141 H 0 UNK0 0.1479 70 H -3.7917 3.7088 0.2491 H 0 UNK0 0.1547 71 H -3.3078 3.4368 -2.0444 H 0 UNK0 0.3282 72 H -0.8780 2.5514 0.3190 H 0 UNK0 0.1704 73 H -1.2905 5.2258 0.1322 H 0 UNK0 0.1574 74 H -1.7611 5.0325 1.8810 H 0 UNK0 0.1351 75 H 0.3882 3.8591 1.9492 H 0 UNK0 0.3395 76 H -4.5168 -0.1550 -1.6513 H 0 UNK0 0.1445 77 H -5.5880 2.3108 -3.2296 H 0 UNK0 0.1708 78 H -3.9218 1.7399 -3.3241 H 0 UNK0 0.1584 79 H -5.2354 0.7255 -3.9356 H 0 UNK0 0.1574 80 H -6.4916 -1.2849 -2.5248 H 1 ALA1 0.3259 81 HA -8.7967 -0.7095 -0.7595 H 1 ALA1 0.2012 82 HXT -9.8734 -3.9563 -1.5667 H 1 ALA1 0.3583 83 HB1 -9.0348 -0.5745 -3.8685 H 1 ALA1 0.1548 84 HB2 -10.4048 -0.6727 -2.7427 H 1 ALA1 0.1668 85 HB3 -9.3356 0.7412 -2.7236 H 1 ALA1 0.1784 @BOND 1 51 5 1 2 79 43 1 3 83 49 1 4 52 6 1 5 78 43 1 6 5 6 ar 7 5 4 ar 8 77 43 1 9 43 40 1 10 6 1 ar 11 49 84 1 12 49 85 1 13 49 45 1 14 8 4 2 15 80 44 1 16 4 3 ar 17 47 46 2 18 53 9 1 19 71 35 1 20 44 45 1 21 44 41 am 22 46 45 1 23 46 48 1 24 1 9 1 25 1 2 ar 26 45 81 1 27 40 76 1 28 40 41 1 29 40 33 1 30 14 9 1 31 14 13 1 32 82 48 1 33 9 10 1 34 41 42 2 35 35 34 1 36 3 2 ar 37 3 50 1 38 69 32 1 39 59 16 1 40 2 7 2 41 57 13 1 42 33 32 1 43 13 16 1 44 13 12 1 45 32 34 1 46 32 27 1 47 11 10 1 48 11 55 1 49 34 70 1 50 34 36 1 51 16 17 1 52 16 60 1 53 10 54 1 54 10 12 1 55 73 38 1 56 17 18 1 57 58 15 1 58 67 31 1 59 72 36 1 60 12 15 1 61 12 56 1 62 65 28 1 63 68 31 1 64 36 38 1 65 36 37 1 66 28 27 1 67 28 29 am 68 31 29 1 69 31 66 1 70 38 39 1 71 38 74 1 72 27 64 1 73 27 26 1 74 19 18 2 75 29 30 2 76 39 75 1 77 18 21 1 78 18 20 1 79 25 26 1 80 25 22 1 81 37 26 1 82 26 63 1 83 21 22 1 84 20 61 1 85 22 23 2 86 22 24 1 87 62 24 1