@MOLECULE ZINC08551100 64 66 0 0 0 SMALL USER_CHARGES [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -4.7438 1.5426 4.0441 C.3 1 <0> -0.1698 2 C2 -4.0032 0.9985 2.8497 C.2 1 <0> 0.5191 3 O1 -4.3911 -0.0132 2.3049 O.2 1 <0> -0.5528 4 N1 -2.9097 1.6362 2.3870 N.am 1 <0> -0.7039 5 C3 -2.1897 1.1073 1.2260 C.3 1 <0> 0.1380 6 H1 -2.2189 0.0178 1.2446 H 1 <0> 0.1116 7 C4 -0.7322 1.5811 1.2663 C.3 1 <0> 0.1100 8 H2 -0.7039 2.6703 1.2977 H 1 <0> 0.0863 9 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0570 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0744 11 C6 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.0544 12 H4 -0.7350 2.6839 -1.2447 H 1 <0> 0.0892 13 O2 -2.1112 1.1437 -1.1892 O.3 1 <0> -0.3543 14 C7 -2.8486 1.6148 -0.0594 C.3 1 <0> 0.3085 15 H5 -3.8725 1.2449 -0.1136 H 1 <0> 0.1161 16 O3 -2.8576 3.0438 -0.0583 O.3 1 <0> -0.7712 17 P1 -3.9952 3.9140 -0.7937 P.3 1 <0> 2.2896 18 O4 -4.0819 3.5120 -2.2154 O.2 1 <0> -1.0790 19 O5 -3.6198 5.4768 -0.6999 O.3 1 <0> -1.0928 20 P2 -4.1387 6.7991 -1.4578 P.3 1 <0> 2.2984 21 O6 -5.6169 6.7802 -1.5269 O.2 1 <0> -1.0938 22 O7 -3.6559 8.1052 -0.6497 O.3 1 <0> -0.7636 23 C8 -4.0451 9.4319 -1.0109 C.3 1 <0> 0.1380 24 C9 -3.4131 10.4311 -0.0397 C.3 1 <0> 0.0854 25 H6 -3.6696 10.1641 0.9855 H 1 <0> 0.1055 26 C10 -3.9118 11.8548 -0.3543 C.3 1 <0> 0.0466 27 H7 -4.5648 11.8461 -1.2270 H 1 <0> 0.0963 28 C11 -2.6190 12.6524 -0.6527 C.3 1 <0> 0.0331 29 H8 -2.4405 12.7175 -1.7260 H 1 <0> 0.0920 30 C12 -1.5356 11.7845 0.0367 C.3 1 <0> 0.2993 31 H9 -1.4962 11.9931 1.1058 H 1 <0> 0.1382 32 O8 -1.9848 10.4332 -0.2014 O.3 1 <0> -0.3431 33 N2 -0.2256 12.0089 -0.5797 N.am 1 <0> -0.5202 34 C13 -0.0433 11.7261 -1.9060 C.2 1 <0> 0.1879 35 C14 1.1626 11.9379 -2.4752 C.2 1 <0> -0.3013 36 C15 2.2210 12.4397 -1.6801 C.2 1 <0> 0.5550 37 O9 3.3188 12.6343 -2.1700 O.2 1 <0> -0.5242 38 N3 2.0022 12.7005 -0.3754 N.am 1 <0> -0.6619 39 H10 2.7448 13.0548 0.1930 H 1 <0> 0.4352 40 C16 0.7883 12.4858 0.1650 C.2 1 <0> 0.7073 41 O10 0.6056 12.7260 1.3428 O.2 1 <0> -0.5354 42 O11 -2.6771 13.9550 -0.0680 O.3 1 <0> -0.5370 43 O12 -4.5913 12.4076 0.7748 O.3 1 <0> -0.5359 44 C17 -0.0765 1.0541 -2.4903 C.3 1 <0> 0.0865 45 O13 -0.6970 1.6208 -3.6461 O.3 1 <0> -0.5379 46 O14 1.3275 1.5816 -0.0021 O.3 1 <0> -0.5593 47 O15 -0.0871 1.0508 2.4259 O.3 1 <0> -0.5571 48 H11 -5.5144 2.2366 3.7085 H 1 <0> 0.1032 49 H12 -5.2076 0.7206 4.5894 H 1 <0> 0.0883 50 H13 -4.0451 2.0642 4.6982 H 1 <0> 0.0754 51 H14 -2.5994 2.4454 2.8227 H 1 <0> 0.4055 52 H15 -3.7066 9.6467 -2.0245 H 1 <0> 0.0611 53 H16 -5.1308 9.5173 -0.9646 H 1 <0> 0.0761 54 H17 -0.8614 11.3397 -2.4958 H 1 <0> 0.1834 55 H18 1.3189 11.7231 -3.5220 H 1 <0> 0.1753 56 H19 -3.3404 14.5355 -0.4657 H 1 <0> 0.3822 57 H20 -4.9266 13.3033 0.6322 H 1 <0> 0.3787 58 H21 0.9800 1.3221 -2.4770 H 1 <0> 0.0514 59 H22 -0.1757 -0.0310 -2.5199 H 1 <0> 0.0509 60 H23 -0.3162 1.3221 -4.4833 H 1 <0> 0.3712 61 H24 1.8423 1.3080 -0.7736 H 1 <0> 0.3794 62 H25 0.8419 1.3056 2.5102 H 1 <0> 0.3806 63 O16 -5.4137 3.6588 -0.0763 O.3 1 <0> -1.1124 64 O17 -3.5322 6.8359 -2.9488 O.3 1 <0> -1.1145 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 47 1 15 9 10 1 16 9 11 1 17 9 46 1 18 11 12 1 19 11 13 1 20 11 44 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 63 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 64 1 32 22 23 1 33 23 24 1 34 23 52 1 35 23 53 1 36 24 25 1 37 24 32 1 38 24 26 1 39 26 27 1 40 26 28 1 41 26 43 1 42 28 29 1 43 28 30 1 44 28 42 1 45 30 31 1 46 30 32 1 47 30 33 1 48 33 40 am 49 33 34 1 50 34 35 2 51 34 54 1 52 35 36 1 53 35 55 1 54 36 37 2 55 36 38 am 56 38 39 1 57 38 40 am 58 40 41 2 59 42 56 1 60 43 57 1 61 44 45 1 62 44 58 1 63 44 59 1 64 45 60 1 65 46 61 1 66 47 62 1 @MOLECULE ZINC64622139 64 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1727 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5090 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5127 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7182 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1309 6 H1 -0.2952 -2.5082 -0.5979 H 1 <0> 0.1175 7 C4 -2.4444 -2.6850 -0.5963 C.3 1 <0> 0.1084 8 H2 -3.2882 -2.2944 -0.0276 H 1 <0> 0.0800 9 C5 -2.4449 -4.2153 -0.5280 C.3 1 <0> 0.0516 10 H3 -3.3958 -4.5962 -0.9006 H 1 <0> 0.0721 11 C6 -2.2527 -4.6534 0.9262 C.3 1 <0> 0.0590 12 H4 -3.0884 -4.2953 1.5273 H 1 <0> 0.0770 13 O2 -1.0333 -4.1047 1.4304 O.3 1 <0> -0.3611 14 C7 -0.9927 -2.6762 1.4349 C.3 1 <0> 0.3261 15 H5 -1.8113 -2.2921 2.0436 H 1 <0> 0.0562 16 O3 0.2531 -2.2353 1.9785 O.3 1 <0> -0.7215 17 P1 0.4740 -1.9525 3.5481 P.3 1 <0> 2.2884 18 O4 -0.5823 -0.9392 4.0425 O.2 1 <0> -1.0980 19 O5 0.3279 -3.2740 4.3350 O.3 1 <0> -1.0978 20 O6 1.9479 -1.3485 3.7823 O.3 1 <0> -1.0863 21 P2 2.6643 -0.5916 5.0095 P.3 1 <0> 2.2928 22 O7 1.6698 0.3992 5.6546 O.2 1 <0> -1.0990 23 O8 3.1140 -1.6289 6.0625 O.3 1 <0> -1.1072 24 O9 3.9485 0.2138 4.4670 O.3 1 <0> -0.7609 25 C8 4.7363 1.0713 5.2953 C.3 1 <0> 0.1381 26 C9 5.8730 1.6757 4.4685 C.3 1 <0> 0.0849 27 H6 6.4441 0.8815 3.9875 H 1 <0> 0.1057 28 C10 6.7971 2.5086 5.3779 C.3 1 <0> 0.0458 29 H7 6.4136 2.5259 6.3981 H 1 <0> 0.0965 30 C11 6.7584 3.9277 4.7604 C.3 1 <0> 0.0333 31 H8 6.0416 4.5603 5.2839 H 1 <0> 0.0922 32 C12 6.2871 3.6390 3.3123 C.3 1 <0> 0.2993 33 H9 7.1247 3.3186 2.6927 H 1 <0> 0.1375 34 O10 5.3353 2.5626 3.4732 O.3 1 <0> -0.3408 35 N2 5.6423 4.8207 2.7344 N.am 1 <0> -0.5202 36 C13 4.4749 5.2879 3.2742 C.2 1 <0> 0.1890 37 C14 3.8810 6.3774 2.7418 C.2 1 <0> -0.3022 38 C15 4.4823 7.0159 1.6305 C.2 1 <0> 0.5548 39 O11 3.9655 8.0002 1.1334 O.2 1 <0> -0.5242 40 N3 5.6329 6.5243 1.1279 N.am 1 <0> -0.6584 41 H10 6.0510 6.9563 0.3666 H 1 <0> 0.4287 42 C16 6.2063 5.4397 1.6814 C.2 1 <0> 0.7071 43 O12 7.2465 5.0106 1.2206 O.2 1 <0> -0.5342 44 O13 8.0581 4.5216 4.7655 O.3 1 <0> -0.5363 45 O14 8.1267 1.9856 5.3533 O.3 1 <0> -0.5359 46 C17 -2.1921 -6.1807 0.9952 C.3 1 <0> 0.0859 47 O15 -2.1298 -6.5937 2.3618 O.3 1 <0> -0.5451 48 O16 -1.3781 -4.7293 -1.3279 O.3 1 <0> -0.5366 49 O17 -2.5507 -2.2655 -1.9582 O.3 1 <0> -0.5404 50 H11 1.0042 1.8801 0.0026 H 1 <0> 0.0883 51 H12 -0.5455 1.8639 -0.8728 H 1 <0> 0.0796 52 H13 -0.5286 1.8543 0.9071 H 1 <0> 0.0920 53 H14 -2.0023 -0.2203 0.0200 H 1 <0> 0.3956 54 H15 4.1097 1.8708 5.6905 H 1 <0> 0.0631 55 H16 5.1542 0.4954 6.1210 H 1 <0> 0.0732 56 H17 4.0306 4.7875 4.1219 H 1 <0> 0.1847 57 H18 2.9592 6.7564 3.1579 H 1 <0> 0.1757 58 H19 8.4334 4.6392 5.6490 H 1 <0> 0.3810 59 H20 8.7510 2.4722 5.9088 H 1 <0> 0.3778 60 H21 -3.0832 -6.6010 0.5288 H 1 <0> 0.0554 61 H22 -1.3055 -6.5333 0.4682 H 1 <0> 0.0563 62 H23 -2.0892 -7.5524 2.4815 H 1 <0> 0.3747 63 H24 -1.3186 -5.6945 -1.3309 H 1 <0> 0.3727 64 H25 -3.3574 -2.5643 -2.4000 H 1 <0> 0.3718 @BOND 1 1 2 1 2 1 50 1 3 1 51 1 4 1 52 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 53 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 49 1 15 9 10 1 16 9 11 1 17 9 48 1 18 11 12 1 19 11 13 1 20 11 46 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 20 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 1 34 25 54 1 35 25 55 1 36 26 27 1 37 26 34 1 38 26 28 1 39 28 29 1 40 28 30 1 41 28 45 1 42 30 31 1 43 30 32 1 44 30 44 1 45 32 33 1 46 32 34 1 47 32 35 1 48 35 42 am 49 35 36 1 50 36 37 2 51 36 56 1 52 37 38 1 53 37 57 1 54 38 39 2 55 38 40 am 56 40 41 1 57 40 42 am 58 42 43 2 59 44 58 1 60 45 59 1 61 46 47 1 62 46 60 1 63 46 61 1 64 47 62 1 65 48 63 1 66 49 64 1 @MOLECULE ZINC24530552 64 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1716 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5174 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5515 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7075 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1409 6 H1 -0.2952 -2.5082 -0.5979 H 1 <0> 0.1181 7 C4 -2.4444 -2.6850 -0.5963 C.3 1 <0> 0.1090 8 H2 -3.2882 -2.2944 -0.0276 H 1 <0> 0.0900 9 C5 -2.4449 -4.2153 -0.5280 C.3 1 <0> 0.0553 10 H3 -3.3958 -4.5962 -0.9006 H 1 <0> 0.0691 11 C6 -2.2527 -4.6534 0.9262 C.3 1 <0> 0.0544 12 H4 -3.0884 -4.2953 1.5273 H 1 <0> 0.0857 13 O2 -1.0333 -4.1047 1.4304 O.3 1 <0> -0.3486 14 C7 -0.9927 -2.6762 1.4349 C.3 1 <0> 0.3114 15 H5 -0.0424 -2.3399 1.8496 H 1 <0> 0.1127 16 O3 -2.0659 -2.1727 2.2329 O.3 1 <0> -0.7737 17 P1 -1.9263 -1.8878 3.8113 P.3 1 <0> 2.2783 18 O4 -1.4373 -3.1681 4.5244 O.2 1 <0> -1.0821 19 O5 -0.9075 -0.7492 4.0409 O.3 1 <0> -1.1016 20 O6 -3.3580 -1.4551 4.4072 O.3 1 <0> -1.0898 21 P2 -3.9608 -1.3382 5.8955 P.3 1 <0> 2.2880 22 O7 -3.4662 -2.5290 6.7465 O.2 1 <0> -1.0954 23 O8 -3.4906 -0.0147 6.5392 O.3 1 <0> -1.1055 24 O9 -5.5692 -1.3595 5.8263 O.3 1 <0> -0.7629 25 C8 -6.3982 -1.3764 6.9901 C.3 1 <0> 0.1378 26 C9 -7.8688 -1.3941 6.5685 C.3 1 <0> 0.0857 27 H6 -8.0714 -0.5610 5.8955 H 1 <0> 0.1050 28 C10 -8.7720 -1.2938 7.8131 C.3 1 <0> 0.0455 29 H7 -8.1697 -1.2817 8.7216 H 1 <0> 0.0969 30 C11 -9.6405 -2.5740 7.7559 C.3 1 <0> 0.0332 31 H8 -9.2256 -3.3545 8.3936 H 1 <0> 0.0926 32 C12 -9.5384 -2.9691 6.2606 C.3 1 <0> 0.2998 33 H9 -10.2376 -2.3863 5.6610 H 1 <0> 0.1374 34 O10 -8.1747 -2.6368 5.9140 O.3 1 <0> -0.3424 35 N2 -9.7838 -4.4030 6.0880 N.am 1 <0> -0.5208 36 C13 -8.9150 -5.3096 6.6319 C.2 1 <0> 0.1877 37 C14 -9.1415 -6.6312 6.4731 C.2 1 <0> -0.3006 38 C15 -10.2792 -7.0523 5.7433 C.2 1 <0> 0.5543 39 O11 -10.5046 -8.2388 5.5871 O.2 1 <0> -0.5229 40 N3 -11.1111 -6.1274 5.2230 N.am 1 <0> -0.6586 41 H10 -11.8927 -6.4081 4.7218 H 1 <0> 0.4287 42 C16 -10.8642 -4.8162 5.4009 C.2 1 <0> 0.7072 43 O12 -11.6258 -3.9936 4.9302 O.2 1 <0> -0.5352 44 O13 -10.9933 -2.2890 8.1175 O.3 1 <0> -0.5364 45 O14 -9.5925 -0.1259 7.7429 O.3 1 <0> -0.5364 46 C17 -2.1921 -6.1807 0.9952 C.3 1 <0> 0.0854 47 O15 -2.1298 -6.5937 2.3618 O.3 1 <0> -0.5381 48 O16 -1.3781 -4.7293 -1.3279 O.3 1 <0> -0.5427 49 O17 -2.5507 -2.2655 -1.9582 O.3 1 <0> -0.5487 50 H11 1.0042 1.8801 0.0026 H 1 <0> 0.0893 51 H12 -0.5455 1.8639 -0.8728 H 1 <0> 0.0810 52 H13 -0.5286 1.8543 0.9071 H 1 <0> 0.0958 53 H14 -2.0023 -0.2203 0.0200 H 1 <0> 0.4031 54 H15 -6.1785 -2.2664 7.5798 H 1 <0> 0.0641 55 H16 -6.2025 -0.4866 7.5885 H 1 <0> 0.0738 56 H17 -8.0521 -4.9696 7.1852 H 1 <0> 0.1851 57 H18 -8.4636 -7.3573 6.8969 H 1 <0> 0.1763 58 H19 -11.0971 -1.9517 9.0178 H 1 <0> 0.3815 59 H20 -10.1814 -0.0128 8.5014 H 1 <0> 0.3785 60 H21 -3.0832 -6.6010 0.5288 H 1 <0> 0.0520 61 H22 -1.3055 -6.5333 0.4682 H 1 <0> 0.0517 62 H23 -2.0892 -7.5524 2.4815 H 1 <0> 0.3710 63 H24 -1.3186 -5.6945 -1.3309 H 1 <0> 0.3710 64 H25 -3.3574 -2.5643 -2.4000 H 1 <0> 0.3713 @BOND 1 1 2 1 2 1 50 1 3 1 51 1 4 1 52 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 53 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 49 1 15 9 10 1 16 9 11 1 17 9 48 1 18 11 12 1 19 11 13 1 20 11 46 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 20 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 1 34 25 54 1 35 25 55 1 36 26 27 1 37 26 34 1 38 26 28 1 39 28 29 1 40 28 30 1 41 28 45 1 42 30 31 1 43 30 32 1 44 30 44 1 45 32 33 1 46 32 34 1 47 32 35 1 48 35 42 am 49 35 36 1 50 36 37 2 51 36 56 1 52 37 38 1 53 37 57 1 54 38 39 2 55 38 40 am 56 40 41 1 57 40 42 am 58 42 43 2 59 44 58 1 60 45 59 1 61 46 47 1 62 46 60 1 63 46 61 1 64 47 62 1 65 48 63 1 66 49 64 1 @MOLECULE ZINC16051495 64 66 0 0 0 SMALL USER_CHARGES [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 1.5585 4.3889 5.1700 C.3 1 <0> -0.1678 2 C2 1.6493 5.2248 3.9194 C.2 1 <0> 0.5174 3 O1 2.6774 5.8117 3.6556 O.2 1 <0> -0.5525 4 N1 0.5882 5.3201 3.0940 N.am 1 <0> -0.7071 5 C3 0.6765 6.1327 1.8782 C.3 1 <0> 0.1407 6 H1 1.2992 7.0069 2.0677 H 1 <0> 0.1181 7 C4 -0.7266 6.5843 1.4613 C.3 1 <0> 0.1088 8 H2 -1.3649 5.7121 1.3202 H 1 <0> 0.0905 9 C5 -0.6300 7.3665 0.1479 C.3 1 <0> 0.0552 10 H3 -1.6301 7.6443 -0.1850 H 1 <0> 0.0691 11 C6 0.0364 6.4867 -0.9131 C.3 1 <0> 0.0548 12 H4 -0.5811 5.6075 -1.0966 H 1 <0> 0.0870 13 O2 1.3242 6.0763 -0.4494 O.3 1 <0> -0.3501 14 C7 1.2924 5.3006 0.7504 C.3 1 <0> 0.3084 15 H5 2.3074 5.0122 1.0238 H 1 <0> 0.1157 16 O3 0.5043 4.1275 0.5386 O.3 1 <0> -0.7745 17 P1 1.1231 2.7398 0.0060 P.3 1 <0> 2.2906 18 O4 2.2346 2.3238 0.8902 O.2 1 <0> -1.0905 19 O5 -0.0198 1.6058 0.0109 O.3 1 <0> -1.0926 20 P2 0.0021 -0.0041 0.0020 P.3 1 <0> 2.3008 21 O6 1.0690 -0.4780 -0.9077 O.2 1 <0> -1.0935 22 O7 -1.4218 -0.5573 -0.5066 O.3 1 <0> -0.7637 23 C8 -1.6848 -1.9449 -0.7245 C.3 1 <0> 0.1379 24 C9 -3.1274 -2.1215 -1.2028 C.3 1 <0> 0.0856 25 H6 -3.8120 -1.6527 -0.4960 H 1 <0> 0.1048 26 C10 -3.4547 -3.6213 -1.3379 C.3 1 <0> 0.0466 27 H7 -2.5761 -4.2254 -1.1118 H 1 <0> 0.0962 28 C11 -3.8600 -3.7889 -2.8226 C.3 1 <0> 0.0330 29 H8 -3.0196 -4.1461 -3.4178 H 1 <0> 0.0924 30 C12 -4.2432 -2.3406 -3.2201 C.3 1 <0> 0.2996 31 H9 -5.2591 -2.1084 -2.9005 H 1 <0> 0.1380 32 O8 -3.2870 -1.5304 -2.5033 O.3 1 <0> -0.3427 33 N2 -4.1020 -2.1478 -4.6655 N.am 1 <0> -0.5204 34 C13 -2.8779 -2.3110 -5.2546 C.2 1 <0> 0.1866 35 C14 -2.7489 -2.1384 -6.5875 C.2 1 <0> -0.2995 36 C15 -3.8871 -1.7789 -7.3488 C.2 1 <0> 0.5550 37 O9 -3.7946 -1.6132 -8.5517 O.2 1 <0> -0.5233 38 N3 -5.0747 -1.6222 -6.7297 N.am 1 <0> -0.6618 39 H10 -5.8833 -1.3681 -7.2604 H 1 <0> 0.4350 40 C16 -5.1761 -1.8065 -5.4003 C.2 1 <0> 0.7077 41 O10 -6.2536 -1.6621 -4.8557 O.2 1 <0> -0.5368 42 O11 -4.9809 -4.6661 -2.9493 O.3 1 <0> -0.5369 43 O12 -4.5411 -3.9754 -0.4799 O.3 1 <0> -0.5364 44 C17 0.1910 7.2816 -2.2113 C.3 1 <0> 0.0855 45 O13 0.7066 6.4274 -3.2343 O.3 1 <0> -0.5376 46 O14 0.1511 8.5460 0.3494 O.3 1 <0> -0.5428 47 O15 -1.2805 7.4226 2.4774 O.3 1 <0> -0.5485 48 H11 0.5665 3.9422 5.2373 H 1 <0> 0.0748 49 H12 2.3104 3.6005 5.1356 H 1 <0> 0.1010 50 H13 1.7329 5.0194 6.0419 H 1 <0> 0.0877 51 H14 -0.2341 4.8507 3.3050 H 1 <0> 0.4035 52 H15 -1.0014 -2.3297 -1.4815 H 1 <0> 0.0630 53 H16 -1.5412 -2.4926 0.2068 H 1 <0> 0.0742 54 H17 -2.0198 -2.5811 -4.6569 H 1 <0> 0.1835 55 H18 -1.7894 -2.2684 -7.0659 H 1 <0> 0.1760 56 H19 -4.7909 -5.5840 -2.7118 H 1 <0> 0.3820 57 H20 -4.7895 -4.9089 -0.5246 H 1 <0> 0.3787 58 H21 -0.7804 7.6699 -2.5175 H 1 <0> 0.0518 59 H22 0.8793 8.1112 -2.0496 H 1 <0> 0.0513 60 H23 0.8305 6.8657 -4.0873 H 1 <0> 0.3699 61 H24 0.2571 9.0880 -0.4444 H 1 <0> 0.3707 62 H25 -2.1674 7.7513 2.2759 H 1 <0> 0.3711 63 O16 1.6754 2.9387 -1.4931 O.3 1 <0> -1.1030 64 O17 0.2872 -0.5451 1.4913 O.3 1 <0> -1.1186 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 47 1 15 9 10 1 16 9 11 1 17 9 46 1 18 11 12 1 19 11 13 1 20 11 44 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 63 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 64 1 32 22 23 1 33 23 24 1 34 23 52 1 35 23 53 1 36 24 25 1 37 24 32 1 38 24 26 1 39 26 27 1 40 26 28 1 41 26 43 1 42 28 29 1 43 28 30 1 44 28 42 1 45 30 31 1 46 30 32 1 47 30 33 1 48 33 40 am 49 33 34 1 50 34 35 2 51 34 54 1 52 35 36 1 53 35 55 1 54 36 37 2 55 36 38 am 56 38 39 1 57 38 40 am 58 40 41 2 59 42 56 1 60 43 57 1 61 44 45 1 62 44 58 1 63 44 59 1 64 45 60 1 65 46 61 1 66 47 62 1 @MOLECULE ZINC15553094 64 66 0 0 0 SMALL USER_CHARGES [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -1.5152 -4.4655 -2.7126 C.3 1 <0> -0.1722 2 C2 -1.0283 -3.1567 -3.2791 C.2 1 <0> 0.5181 3 O1 -1.7581 -2.4918 -3.9835 O.2 1 <0> -0.5508 4 N1 0.2182 -2.7249 -3.0029 N.am 1 <0> -0.7057 5 C3 0.6916 -1.4526 -3.5536 C.3 1 <0> 0.1383 6 H1 0.2732 -1.3076 -4.5496 H 1 <0> 0.1116 7 C4 2.2209 -1.4687 -3.6381 C.3 1 <0> 0.1101 8 H2 2.6399 -1.6638 -2.6510 H 1 <0> 0.0861 9 C5 2.7079 -0.1064 -4.1414 C.3 1 <0> 0.0567 10 H3 2.3302 0.0658 -5.1493 H 1 <0> 0.0741 11 C6 2.1892 0.9894 -3.2066 C.3 1 <0> 0.0557 12 H4 2.5997 0.8397 -2.2080 H 1 <0> 0.0898 13 O2 0.7626 0.9290 -3.1494 O.3 1 <0> -0.3545 14 C7 0.2507 -0.3048 -2.6415 C.3 1 <0> 0.3062 15 H5 -0.8380 -0.2618 -2.6114 H 1 <0> 0.1186 16 O3 0.7556 -0.5233 -1.3226 O.3 1 <0> -0.7712 17 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.2821 18 O4 -1.3864 -0.5163 0.0125 O.2 1 <0> -1.0835 19 O5 0.7808 -0.5374 1.3063 O.3 1 <0> -1.0914 20 P2 0.3711 -0.7347 2.8508 P.3 1 <0> 2.2924 21 O6 -0.9601 -1.3767 2.9299 O.2 1 <0> -1.0876 22 O7 1.4613 -1.6681 3.5802 O.3 1 <0> -0.7636 23 C8 1.3248 -2.1146 4.9308 C.3 1 <0> 0.1380 24 C9 2.5303 -2.9784 5.3068 C.3 1 <0> 0.0857 25 H6 2.6434 -3.7897 4.5876 H 1 <0> 0.1045 26 C10 2.3417 -3.5529 6.7242 C.3 1 <0> 0.0465 27 H7 1.4179 -3.1805 7.1669 H 1 <0> 0.0963 28 C11 3.5685 -3.0314 7.5113 C.3 1 <0> 0.0331 29 H8 3.3146 -2.1372 8.0806 H 1 <0> 0.0922 30 C12 4.5665 -2.6977 6.3734 C.3 1 <0> 0.2995 31 H9 5.0823 -3.5968 6.0361 H 1 <0> 0.1380 32 O8 3.7211 -2.1736 5.3268 O.3 1 <0> -0.3426 33 N2 5.5306 -1.6860 6.8129 N.am 1 <0> -0.5203 34 C13 5.0876 -0.4509 7.2007 C.2 1 <0> 0.1873 35 C14 5.9758 0.4798 7.6108 C.2 1 <0> -0.3005 36 C15 7.3547 0.1592 7.6194 C.2 1 <0> 0.5549 37 O9 8.1751 0.9836 7.9807 O.2 1 <0> -0.5238 38 N3 7.7513 -1.0675 7.2245 N.am 1 <0> -0.6618 39 H10 8.7235 -1.3015 7.2275 H 1 <0> 0.4351 40 C16 6.8438 -1.9783 6.8262 C.2 1 <0> 0.7075 41 O10 7.2161 -3.0806 6.4731 O.2 1 <0> -0.5360 42 O11 4.0936 -4.0468 8.3687 O.3 1 <0> -0.5369 43 O12 2.3405 -4.9815 6.6889 O.3 1 <0> -0.5364 44 C17 2.6210 2.3584 -3.7360 C.3 1 <0> 0.0865 45 O13 2.2369 3.3721 -2.8049 O.3 1 <0> -0.5365 46 O14 4.1366 -0.0843 -4.1565 O.3 1 <0> -0.5595 47 O15 2.6388 -2.4907 -4.5453 O.3 1 <0> -0.5573 48 H11 -1.4863 -4.4234 -1.6238 H 1 <0> 0.0961 49 H12 -2.5384 -4.6459 -3.0423 H 1 <0> 0.0908 50 H13 -0.8730 -5.2740 -3.0621 H 1 <0> 0.0823 51 H14 0.8020 -3.2567 -2.4395 H 1 <0> 0.4055 52 H15 1.2746 -1.2520 5.5953 H 1 <0> 0.0615 53 H16 0.4120 -2.7022 5.0287 H 1 <0> 0.0754 54 H17 4.0320 -0.2229 7.1832 H 1 <0> 0.1836 55 H18 5.6392 1.4571 7.9236 H 1 <0> 0.1756 56 H19 3.5052 -4.2901 9.0965 H 1 <0> 0.3822 57 H20 2.2250 -5.3962 7.5547 H 1 <0> 0.3788 58 H21 3.7034 2.3736 -3.8636 H 1 <0> 0.0508 59 H22 2.1394 2.5452 -4.6958 H 1 <0> 0.0505 60 H23 2.4796 4.2679 -3.0764 H 1 <0> 0.3701 61 H24 4.5139 0.7522 -4.4613 H 1 <0> 0.3792 62 H25 3.5978 -2.5531 -4.6528 H 1 <0> 0.3804 63 O16 -0.0198 1.6058 0.0109 O.3 1 <0> -1.1002 64 O17 0.3191 0.6999 3.5797 O.3 1 <0> -1.1155 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 47 1 15 9 10 1 16 9 11 1 17 9 46 1 18 11 12 1 19 11 13 1 20 11 44 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 63 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 64 1 32 22 23 1 33 23 24 1 34 23 52 1 35 23 53 1 36 24 25 1 37 24 32 1 38 24 26 1 39 26 27 1 40 26 28 1 41 26 43 1 42 28 29 1 43 28 30 1 44 28 42 1 45 30 31 1 46 30 32 1 47 30 33 1 48 33 40 am 49 33 34 1 50 34 35 2 51 34 54 1 52 35 36 1 53 35 55 1 54 36 37 2 55 36 38 am 56 38 39 1 57 38 40 am 58 40 41 2 59 42 56 1 60 43 57 1 61 44 45 1 62 44 58 1 63 44 59 1 64 45 60 1 65 46 61 1 66 47 62 1 @MOLECULE ZINC15546151 64 66 0 0 0 SMALL USER_CHARGES [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -4.7438 1.5426 4.0441 C.3 1 <0> -0.1711 2 C2 -4.0032 0.9985 2.8497 C.2 1 <0> 0.5189 3 O1 -4.3911 -0.0132 2.3049 O.2 1 <0> -0.5529 4 N1 -2.9097 1.6362 2.3870 N.am 1 <0> -0.7051 5 C3 -2.1897 1.1073 1.2260 C.3 1 <0> 0.1380 6 H1 -2.2189 0.0178 1.2446 H 1 <0> 0.1116 7 C4 -0.7322 1.5811 1.2663 C.3 1 <0> 0.1101 8 H2 -0.7039 2.6703 1.2977 H 1 <0> 0.0863 9 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0566 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0743 11 C6 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.0560 12 H4 -0.7350 2.6839 -1.2447 H 1 <0> 0.0891 13 O2 -2.1112 1.1437 -1.1892 O.3 1 <0> -0.3548 14 C7 -2.8486 1.6148 -0.0594 C.3 1 <0> 0.3060 15 H5 -3.8725 1.2449 -0.1136 H 1 <0> 0.1189 16 O3 -2.8576 3.0438 -0.0583 O.3 1 <0> -0.7711 17 P1 -3.9952 3.9140 -0.7937 P.3 1 <0> 2.2909 18 O4 -5.3280 3.5027 -0.2989 O.2 1 <0> -1.0903 19 O5 -3.7640 5.4758 -0.4781 O.3 1 <0> -1.0923 20 P2 -4.7050 6.7807 -0.5410 P.3 1 <0> 2.3015 21 O6 -5.5645 6.7116 -1.7438 O.2 1 <0> -1.0936 22 O7 -3.7869 8.1013 -0.6125 O.3 1 <0> -0.7636 23 C8 -4.3243 9.4145 -0.7821 C.3 1 <0> 0.1380 24 C9 -3.1831 10.4332 -0.8079 C.3 1 <0> 0.0855 25 H6 -2.5691 10.3244 0.0862 H 1 <0> 0.1049 26 C10 -3.7571 11.8614 -0.8825 C.3 1 <0> 0.0466 27 H7 -4.8446 11.8324 -0.9500 H 1 <0> 0.0962 28 C11 -3.1490 12.4474 -2.1800 C.3 1 <0> 0.0330 29 H8 -3.8487 12.3616 -3.0114 H 1 <0> 0.0924 30 C12 -1.9143 11.5367 -2.4001 C.3 1 <0> 0.2996 31 H9 -1.0781 11.8638 -1.7822 H 1 <0> 0.1381 32 O8 -2.3771 10.2347 -1.9814 O.3 1 <0> -0.3426 33 N2 -1.5324 11.5182 -3.8143 N.am 1 <0> -0.5204 34 C13 -2.4193 11.0595 -4.7499 C.2 1 <0> 0.1867 35 C14 -2.0691 11.0474 -6.0539 C.2 1 <0> -0.2997 36 C15 -0.7805 11.5013 -6.4253 C.2 1 <0> 0.5550 37 O9 -0.4403 11.4955 -7.5946 O.2 1 <0> -0.5235 38 N3 0.0664 11.9405 -5.4724 N.am 1 <0> -0.6618 39 H10 0.9784 12.2624 -5.7266 H 1 <0> 0.4350 40 C16 -0.3109 11.9473 -4.1804 C.2 1 <0> 0.7077 41 O10 0.4632 12.3466 -3.3321 O.2 1 <0> -0.5365 42 O11 -2.7524 13.8068 -1.9887 O.3 1 <0> -0.5368 43 O12 -3.3453 12.6259 0.2524 O.3 1 <0> -0.5363 44 C17 -0.0765 1.0541 -2.4903 C.3 1 <0> 0.0864 45 O13 -0.6970 1.6208 -3.6461 O.3 1 <0> -0.5373 46 O14 1.3275 1.5816 -0.0021 O.3 1 <0> -0.5595 47 O15 -0.0871 1.0508 2.4259 O.3 1 <0> -0.5566 48 H11 -5.5144 2.2366 3.7085 H 1 <0> 0.1046 49 H12 -5.2076 0.7206 4.5894 H 1 <0> 0.0887 50 H13 -4.0451 2.0642 4.6982 H 1 <0> 0.0763 51 H14 -2.5994 2.4454 2.8227 H 1 <0> 0.4062 52 H15 -4.8758 9.4630 -1.7210 H 1 <0> 0.0629 53 H16 -4.9958 9.6420 0.0458 H 1 <0> 0.0741 54 H17 -3.3964 10.7130 -4.4473 H 1 <0> 0.1835 55 H18 -2.7610 10.6920 -6.8031 H 1 <0> 0.1759 56 H19 -3.4902 14.4156 -1.8469 H 1 <0> 0.3819 57 H20 -3.6784 13.5337 0.2570 H 1 <0> 0.3786 58 H21 0.9800 1.3221 -2.4770 H 1 <0> 0.0508 59 H22 -0.1757 -0.0310 -2.5199 H 1 <0> 0.0509 60 H23 -0.3162 1.3221 -4.4833 H 1 <0> 0.3700 61 H24 1.8423 1.3080 -0.7736 H 1 <0> 0.3788 62 H25 0.8419 1.3056 2.5102 H 1 <0> 0.3803 63 O16 -3.9140 3.6700 -2.3830 O.3 1 <0> -1.1025 64 O17 -5.6289 6.8401 0.7762 O.3 1 <0> -1.1188 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 47 1 15 9 10 1 16 9 11 1 17 9 46 1 18 11 12 1 19 11 13 1 20 11 44 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 63 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 64 1 32 22 23 1 33 23 24 1 34 23 52 1 35 23 53 1 36 24 25 1 37 24 32 1 38 24 26 1 39 26 27 1 40 26 28 1 41 26 43 1 42 28 29 1 43 28 30 1 44 28 42 1 45 30 31 1 46 30 32 1 47 30 33 1 48 33 40 am 49 33 34 1 50 34 35 2 51 34 54 1 52 35 36 1 53 35 55 1 54 36 37 2 55 36 38 am 56 38 39 1 57 38 40 am 58 40 41 2 59 42 56 1 60 43 57 1 61 44 45 1 62 44 58 1 63 44 59 1 64 45 60 1 65 46 61 1 66 47 62 1 @MOLECULE ZINC33979220 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3089 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1937 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5303 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6942 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5103 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6605 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4272 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5533 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5266 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3122 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1180 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> 0.0334 13 H3 3.7751 1.6965 2.1205 H 1 <0> 0.0891 14 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0488 15 H4 6.3116 2.8605 0.9593 H 1 <0> 0.0943 16 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0876 17 H5 5.2100 4.4516 -0.2711 H 1 <0> 0.1047 18 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3438 19 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1466 20 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7695 21 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2898 22 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.0977 23 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1059 24 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0884 25 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.2804 26 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.0937 27 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.0888 28 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -0.7448 29 C10 -0.2375 11.0664 -1.4692 C.3 1 <0> 0.3004 30 H6 -0.7074 11.3554 -0.5291 H 1 <0> 0.0612 31 C11 -1.2990 10.5063 -2.4195 C.3 1 <0> 0.0556 32 H7 -1.8004 9.6610 -1.9481 H 1 <0> 0.0679 33 C12 -2.3241 11.6014 -2.7299 C.3 1 <0> 0.0768 34 H8 -2.8347 11.8935 -1.8122 H 1 <0> 0.0800 35 C13 -1.5971 12.8136 -3.3200 C.3 1 <0> 0.0957 36 H9 -2.3117 13.6184 -3.4925 H 1 <0> 0.0660 37 C14 -0.5241 13.2846 -2.3348 C.3 1 <0> 0.1033 38 H10 -0.9978 13.6028 -1.4061 H 1 <0> 0.0784 39 O11 0.3783 12.2098 -2.0654 O.3 1 <0> -0.3537 40 C15 0.2468 14.4582 -2.9426 C.3 1 <0> 0.0943 41 O12 1.1687 14.9725 -1.9795 O.3 1 <0> -0.5530 42 O13 -0.9833 12.4466 -4.5571 O.3 1 <0> -0.5261 43 O14 -3.2790 11.1091 -3.6722 O.3 1 <0> -0.5558 44 O15 -0.6758 10.0765 -3.6315 O.3 1 <0> -0.5327 45 O16 5.4391 3.4472 2.7516 O.3 1 <0> -0.5362 46 O17 5.2144 0.6224 1.0663 O.3 1 <0> -0.5231 47 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1746 48 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1926 49 H13 3.5619 5.0287 2.2345 H 1 <0> 0.0667 50 H14 5.1840 5.6939 1.9269 H 1 <0> 0.0776 51 H15 0.7927 14.1176 -3.8225 H 1 <0> 0.0644 52 H16 -0.4532 15.2426 -3.2305 H 1 <0> 0.0530 53 H17 1.6930 15.7203 -2.2971 H 1 <0> 0.3732 54 H18 -1.6059 12.1337 -5.2276 H 1 <0> 0.3750 55 H19 -3.7722 10.3362 -3.3651 H 1 <0> 0.3820 56 H20 -0.0108 9.3855 -3.5082 H 1 <0> 0.3838 57 H21 5.8440 2.7789 3.3212 H 1 <0> 0.3778 58 H22 5.7472 0.3800 1.8360 H 1 <0> 0.3760 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC33979221 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0788 -0.5023 -0.6168 C.2 1 <0> -0.3072 2 C2 2.2495 0.1705 -0.6244 C.2 1 <0> 0.1886 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5259 4 C3 1.2603 1.9279 0.5965 C.2 1 <0> 0.7141 5 O1 1.3571 3.0141 1.1343 O.2 1 <0> -0.5484 6 N2 0.0812 1.2792 0.6188 N.am 1 <0> -0.6590 7 H1 -0.6826 1.6806 1.0620 H 1 <0> 0.4257 8 C4 -0.0425 0.0738 0.0275 C.2 1 <0> 0.5553 9 O2 -1.1090 -0.5139 0.0472 O.2 1 <0> -0.5288 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3026 11 H2 3.4209 3.1806 -0.2039 H 1 <0> 0.1445 12 C6 4.3213 1.9395 1.3304 C.3 1 <0> 0.0414 13 H3 4.5353 2.9080 1.7823 H 1 <0> 0.0962 14 C7 5.6366 1.2090 0.9659 C.3 1 <0> 0.0474 15 H4 5.8677 0.4354 1.6981 H 1 <0> 0.0938 16 C8 5.2903 0.5833 -0.4092 C.3 1 <0> 0.0701 17 H5 4.7320 -0.3438 -0.2794 H 1 <0> 0.1012 18 O3 4.4657 1.5909 -1.0413 O.3 1 <0> -0.3246 19 C9 6.5614 0.3354 -1.2238 C.3 1 <0> 0.1468 20 O4 6.2261 -0.3463 -2.4342 O.3 1 <0> -0.7701 21 P1 7.3222 -0.7690 -3.5351 P.3 1 <0> 2.2897 22 O5 8.1282 0.4773 -3.9642 O.2 1 <0> -1.0964 23 O6 8.2806 -1.8193 -2.9307 O.3 1 <0> -1.1050 24 O7 6.5795 -1.3958 -4.8187 O.3 1 <0> -1.0882 25 P2 7.0358 -1.7159 -6.3291 P.3 1 <0> 2.2809 26 O8 7.9335 -0.5712 -6.8495 O.2 1 <0> -1.0940 27 O9 7.8255 -3.0435 -6.3582 O.3 1 <0> -1.0886 28 O10 5.7336 -1.8455 -7.2671 O.3 1 <0> -0.7448 29 C10 5.8089 -2.0236 -8.6829 C.3 1 <0> 0.3006 30 H6 6.7123 -1.5458 -9.0619 H 1 <0> 0.0611 31 C11 4.5812 -1.3905 -9.3431 C.3 1 <0> 0.0554 32 H7 4.5760 -0.3178 -9.1496 H 1 <0> 0.0676 33 C12 4.6389 -1.6379 -10.8537 C.3 1 <0> 0.0768 34 H8 5.5183 -1.1468 -11.2702 H 1 <0> 0.0798 35 C13 4.7243 -3.1456 -11.1101 C.3 1 <0> 0.0957 36 H9 4.8214 -3.3281 -12.1804 H 1 <0> 0.0659 37 C14 5.9464 -3.7109 -10.3817 C.3 1 <0> 0.1034 38 H10 6.8517 -3.2553 -10.7831 H 1 <0> 0.0783 39 O11 5.8448 -3.4195 -8.9864 O.3 1 <0> -0.3535 40 C15 6.0051 -5.2263 -10.5839 C.3 1 <0> 0.0943 41 O12 7.2064 -5.7381 -10.0034 O.3 1 <0> -0.5530 42 O13 3.5405 -3.7807 -10.6230 O.3 1 <0> -0.5260 43 O14 3.4613 -1.1124 -11.4694 O.3 1 <0> -0.5558 44 O15 3.3942 -1.9782 -8.8067 O.3 1 <0> -0.5326 45 O16 6.7184 2.1352 0.8476 O.3 1 <0> -0.5323 46 O17 3.5306 1.1408 2.2131 O.3 1 <0> -0.5450 47 H11 0.9978 -1.4649 -1.0996 H 1 <0> 0.1726 48 H12 3.1157 -0.2534 -1.1107 H 1 <0> 0.1845 49 H13 7.0319 1.2892 -1.4624 H 1 <0> 0.0773 50 H14 7.2522 -0.2752 -0.6424 H 1 <0> 0.0721 51 H15 5.1434 -5.6905 -10.1042 H 1 <0> 0.0646 52 H16 5.9923 -5.4514 -11.6503 H 1 <0> 0.0530 53 H17 7.3105 -6.6952 -10.0943 H 1 <0> 0.3732 54 H18 2.7260 -3.4666 -11.0390 H 1 <0> 0.3751 55 H19 3.3412 -0.1615 -11.3410 H 1 <0> 0.3820 56 H20 3.2953 -1.8632 -7.8517 H 1 <0> 0.3839 57 H21 6.9134 2.6183 1.6622 H 1 <0> 0.3784 58 H22 3.9349 0.9940 3.0791 H 1 <0> 0.3853 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC15564730 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 1.7772 -2.5865 2.9146 C.2 1 <0> -0.3006 2 C2 1.5492 -1.4914 2.1583 C.2 1 <0> 0.1872 3 N1 1.7583 -1.5454 0.8072 N.am 1 <0> -0.5221 4 C3 2.1992 -2.6762 0.2267 C.2 1 <0> 0.7064 5 O1 2.3828 -2.7009 -0.9750 O.2 1 <0> -0.5334 6 N2 2.4404 -3.7805 0.9575 N.am 1 <0> -0.6615 7 H1 2.7684 -4.6123 0.5096 H 1 <0> 0.4357 8 C4 2.2415 -3.7697 2.2910 C.2 1 <0> 0.5547 9 O2 2.4587 -4.7686 2.9529 O.2 1 <0> -0.5235 10 C5 1.5055 -0.3590 -0.0142 C.3 1 <0> 0.2958 11 H2 1.8447 -0.5267 -1.0364 H 1 <0> 0.1374 12 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0346 13 H3 -0.4735 -0.3974 0.9004 H 1 <0> 0.0860 14 C7 -0.0189 1.5409 0.0105 C.3 1 <0> 0.0452 15 H4 -0.5048 1.9113 0.9131 H 1 <0> 0.0953 16 C8 1.4743 1.9366 -0.0016 C.3 1 <0> 0.0861 17 H5 1.8092 2.1228 -1.0220 H 1 <0> 0.1035 18 O3 2.1632 0.7948 0.5532 O.3 1 <0> -0.3395 19 C9 1.7048 3.1728 0.8698 C.3 1 <0> 0.1428 20 O4 3.0663 3.5909 0.7530 O.3 1 <0> -0.7651 21 P1 3.6626 4.8649 1.5361 P.3 1 <0> 2.3024 22 O5 3.4108 4.7146 2.9868 O.2 1 <0> -1.0937 23 O6 5.2482 4.9621 1.2740 O.3 1 <0> -1.0921 24 P2 6.4647 5.6932 2.0340 P.3 1 <0> 2.2933 25 O7 6.0263 7.0294 2.4953 O.2 1 <0> -1.0948 26 O8 7.7083 5.8554 1.0244 O.3 1 <0> -0.7676 27 C10 8.9034 6.5592 1.3684 C.3 1 <0> 0.2865 28 H6 8.6670 7.3515 2.0786 H 1 <0> 0.1070 29 C11 9.5168 7.1710 0.1062 C.3 1 <0> 0.0596 30 H7 10.4061 7.7419 0.3733 H 1 <0> 0.0830 31 C12 9.9012 6.0476 -0.8615 C.3 1 <0> 0.0843 32 H8 9.0052 5.5075 -1.1675 H 1 <0> 0.0860 33 C13 10.8624 5.0867 -0.1550 C.3 1 <0> 0.0956 34 H9 11.0988 4.2540 -0.8174 H 1 <0> 0.0741 35 C14 10.1970 4.5554 1.1173 C.3 1 <0> 0.0984 36 H10 9.3023 3.9923 0.8516 H 1 <0> 0.0919 37 O9 9.8371 5.6528 1.9589 O.3 1 <0> -0.3512 38 C15 11.1733 3.6413 1.8604 C.3 1 <0> 0.0933 39 O10 10.5148 3.0550 2.9849 O.3 1 <0> -0.5445 40 O11 12.0640 5.7799 0.1883 O.3 1 <0> -0.5495 41 O12 10.5407 6.6034 -2.0122 O.3 1 <0> -0.5712 42 O13 8.5638 8.0337 -0.5180 O.3 1 <0> -0.5563 43 O14 -0.6784 2.0391 -1.1552 O.3 1 <0> -0.5321 44 O15 -0.6467 -0.5072 -1.1676 O.3 1 <0> -0.5347 45 H11 1.6121 -2.5588 3.9815 H 1 <0> 0.1753 46 H12 1.1990 -0.5785 2.6171 H 1 <0> 0.1835 47 H13 1.0480 3.9777 0.5397 H 1 <0> 0.0771 48 H14 1.4873 2.9299 1.9099 H 1 <0> 0.0647 49 H15 11.5164 2.8540 1.1891 H 1 <0> 0.0508 50 H16 12.0279 4.2246 2.2032 H 1 <0> 0.0593 51 H17 11.0754 2.4619 3.5037 H 1 <0> 0.3692 52 H18 12.5387 6.1440 -0.5714 H 1 <0> 0.3769 53 H19 9.9882 7.2224 -2.5087 H 1 <0> 0.3887 54 H20 8.2716 8.7668 0.0408 H 1 <0> 0.3885 55 H21 -1.6041 1.7693 -1.2289 H 1 <0> 0.3753 56 H22 -1.5795 -0.2619 -1.2363 H 1 <0> 0.3804 57 O16 2.9475 6.2053 1.0033 O.3 1 <0> -1.1191 58 O17 6.9145 4.8087 3.3018 O.3 1 <0> -1.1031 @BOND 1 1 8 1 2 1 2 2 3 1 45 1 4 2 3 1 5 2 46 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 44 1 19 14 15 1 20 14 16 1 21 14 43 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 47 1 27 19 48 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 57 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 58 1 36 26 27 1 37 27 28 1 38 27 37 1 39 27 29 1 40 29 30 1 41 29 31 1 42 29 42 1 43 31 32 1 44 31 33 1 45 31 41 1 46 33 34 1 47 33 35 1 48 33 40 1 49 35 36 1 50 35 37 1 51 35 38 1 52 38 39 1 53 38 49 1 54 38 50 1 55 39 51 1 56 40 52 1 57 41 53 1 58 42 54 1 59 43 55 1 60 44 56 1 @MOLECULE ZINC30320665 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 3.9064 10.0088 6.4088 C.2 1 <0> -0.3055 2 C2 3.5294 10.2005 5.1265 C.2 1 <0> 0.1875 3 N1 2.2374 10.5528 4.8455 N.am 1 <0> -0.5271 4 C3 1.3367 10.6996 5.8340 C.2 1 <0> 0.7067 5 O1 0.1927 11.0086 5.5615 O.2 1 <0> -0.5364 6 N2 1.6839 10.5087 7.1204 N.am 1 <0> -0.6720 7 H1 0.9348 10.6321 7.9164 H 1 <0> 0.4573 8 C4 2.9484 10.1661 7.4393 C.2 1 <0> 0.5562 9 O2 3.2636 9.9940 8.6029 O.2 1 <0> -0.5284 10 C5 1.8297 10.7664 3.4547 C.3 1 <0> 0.2956 11 H2 0.7326 10.8447 3.4731 H 1 <0> 0.1380 12 C6 2.5670 11.9863 2.8594 C.3 1 <0> 0.0972 13 H3 3.4522 12.3088 3.4272 H 1 <0> 0.0861 14 C7 2.8504 11.5767 1.3967 C.3 1 <0> 0.0667 15 H4 3.9046 11.6561 1.0929 H 1 <0> 0.0891 16 C8 2.2507 10.1577 1.2814 C.3 1 <0> 0.0473 17 H5 1.2271 10.1358 0.8791 H 1 <0> 0.1042 18 O3 2.2371 9.6493 2.6332 O.3 1 <0> -0.3458 19 C9 3.1306 9.2785 0.3905 C.3 1 <0> 0.1346 20 O4 2.5179 7.9973 0.2319 O.3 1 <0> -0.7647 21 P1 3.1701 6.8161 -0.6464 P.3 1 <0> 2.2935 22 O5 4.5453 6.5483 -0.1694 O.2 1 <0> -1.0865 23 O6 3.2156 7.2599 -2.1934 O.3 1 <0> -1.1177 24 O7 2.2810 5.4823 -0.4967 O.3 1 <0> -1.0918 25 P2 2.5620 3.9169 -0.7470 P.3 1 <0> 2.2884 26 O8 3.8725 3.5516 -0.1644 O.2 1 <0> -1.0752 27 O9 2.5768 3.6205 -2.3294 O.3 1 <0> -1.1146 28 O10 1.4025 3.0451 -0.0486 O.3 1 <0> -0.7670 29 C10 1.4231 1.6170 -0.0028 C.3 1 <0> 0.3246 30 H6 2.0096 1.2663 -0.8648 H 1 <0> 0.1187 31 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1166 32 H7 -0.0364 -0.0116 -0.0631 H 1 <0> 0.0738 33 C12 -0.7226 1.5812 1.2718 C.3 1 <0> 0.1008 34 H8 -0.8599 2.6725 1.2569 H 1 <0> 0.0824 35 C13 0.0732 1.1309 2.5008 C.3 1 <0> 0.0732 36 H9 0.0559 0.0368 2.6129 H 1 <0> 0.0655 37 C14 1.5056 1.6604 2.3936 C.3 1 <0> 0.0509 38 H10 1.5223 2.7583 2.3278 H 1 <0> 0.0896 39 O11 2.0973 1.1878 1.1818 O.3 1 <0> -0.3605 40 C15 2.3235 1.1647 3.5879 C.3 1 <0> 0.0993 41 O12 3.6260 1.7511 3.5496 O.3 1 <0> -0.5668 42 O13 -0.5398 1.6478 3.6837 O.3 1 <0> -0.5928 43 O14 -2.0400 1.0303 1.3271 O.3 1 <0> -0.5987 44 O15 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5621 45 O16 2.1995 12.4705 0.4914 O.3 1 <0> -0.5895 46 O17 1.7351 13.1474 2.9020 O.3 1 <0> -0.5734 47 H11 4.9240 9.7348 6.6449 H 1 <0> 0.1729 48 H12 4.2454 10.0808 4.3268 H 1 <0> 0.1817 49 H13 3.2461 9.7542 -0.5946 H 1 <0> 0.0719 50 H14 4.1193 9.1570 0.8572 H 1 <0> 0.0639 51 H15 1.8193 1.4523 4.5223 H 1 <0> 0.0471 52 H16 2.4131 0.0693 3.5417 H 1 <0> 0.0461 53 H17 4.3604 1.5112 4.3326 H 1 <0> 0.3977 54 H18 -0.1052 1.4271 4.6698 H 1 <0> 0.4020 55 H19 -2.7038 1.2755 2.1693 H 1 <0> 0.4079 56 H20 -1.7571 1.2802 -1.3123 H 1 <0> 0.4020 57 H21 2.2978 12.3220 -0.5941 H 1 <0> 0.4235 58 H22 2.1095 14.1068 2.5154 H 1 <0> 0.4164 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC33979218 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3145 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2057 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5144 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7142 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5481 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6582 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4265 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5549 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5293 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3086 11 H2 4.1725 1.8815 -0.9191 H 1 <0> 0.1185 12 C6 4.4256 1.7847 1.2427 C.3 1 <0> 0.0386 13 H3 5.1768 1.0273 1.0189 H 1 <0> 0.0937 14 C7 5.1009 3.1224 1.6191 C.3 1 <0> 0.0444 15 H4 6.1860 3.0264 1.5813 H 1 <0> 0.0899 16 C8 4.6068 4.1094 0.5383 C.3 1 <0> 0.0872 17 H5 5.3305 4.1760 -0.2741 H 1 <0> 0.1040 18 O3 3.3663 3.5441 0.0587 O.3 1 <0> -0.3443 19 C9 4.3650 5.4911 1.1493 C.3 1 <0> 0.1501 20 O4 4.0217 6.4158 0.1152 O.3 1 <0> -0.7702 21 P1 3.6993 7.9676 0.3981 P.3 1 <0> 2.2898 22 O5 2.5728 8.0761 1.4499 O.2 1 <0> -1.0968 23 O6 4.9693 8.6688 0.9295 O.3 1 <0> -1.1061 24 O7 3.2274 8.6755 -0.9687 O.3 1 <0> -1.0885 25 P2 2.4932 10.0666 -1.3121 P.3 1 <0> 2.2805 26 O8 1.3889 10.3380 -0.2663 O.2 1 <0> -1.0936 27 O9 3.5259 11.2154 -1.2807 O.3 1 <0> -1.0888 28 O10 1.8338 9.9777 -2.7782 O.3 1 <0> -0.7448 29 C10 1.0219 11.0159 -3.3306 C.3 1 <0> 0.3004 30 H6 0.5034 11.5385 -2.5268 H 1 <0> 0.0613 31 C11 -0.0047 10.4060 -4.2887 C.3 1 <0> 0.0555 32 H7 -0.6639 9.7355 -3.7375 H 1 <0> 0.0680 33 C12 -0.8308 11.5297 -4.9222 C.3 1 <0> 0.0768 34 H8 -1.3867 12.0556 -4.1460 H 1 <0> 0.0801 35 C13 0.1138 12.5075 -5.6278 C.3 1 <0> 0.0957 36 H9 -0.4608 13.3398 -6.0343 H 1 <0> 0.0660 37 C14 1.1358 13.0361 -4.6180 C.3 1 <0> 0.1033 38 H10 0.6188 13.5854 -3.8312 H 1 <0> 0.0785 39 O11 1.8481 11.9385 -4.0437 O.3 1 <0> -0.3537 40 C15 2.1200 13.9677 -5.3283 C.3 1 <0> 0.0943 41 O12 3.0014 14.5517 -4.3671 O.3 1 <0> -0.5530 42 O13 0.7936 11.8332 -6.6887 O.3 1 <0> -0.5262 43 O14 -1.7437 10.9750 -5.8714 O.3 1 <0> -0.5559 44 O15 0.6730 9.6746 -5.3123 O.3 1 <0> -0.5328 45 O16 4.6819 3.5469 2.9177 O.3 1 <0> -0.5251 46 O17 3.5668 1.3406 2.2951 O.3 1 <0> -0.5343 47 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1730 48 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1903 49 H13 3.5489 5.4321 1.8695 H 1 <0> 0.0741 50 H14 5.2705 5.8292 1.6531 H 1 <0> 0.0727 51 H15 2.7001 13.3980 -6.0543 H 1 <0> 0.0644 52 H16 1.5687 14.7555 -5.8416 H 1 <0> 0.0530 53 H17 3.6541 15.1553 -4.7476 H 1 <0> 0.3732 54 H18 0.2051 11.4683 -7.3637 H 1 <0> 0.3750 55 H19 -2.3682 10.3413 -5.4925 H 1 <0> 0.3821 56 H20 1.2196 8.9490 -4.9810 H 1 <0> 0.3838 57 H21 4.9153 2.9321 3.6267 H 1 <0> 0.3720 58 H22 4.0310 1.1154 3.1129 H 1 <0> 0.3787 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC33979219 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3080 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1958 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5259 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6951 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5187 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6602 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4284 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5538 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5280 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3103 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1327 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> 0.0304 13 H3 4.2882 0.7817 1.5734 H 1 <0> 0.0993 14 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0510 15 H4 6.5730 1.5192 1.3614 H 1 <0> 0.0923 16 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0942 17 H5 6.2158 0.6434 -0.7666 H 1 <0> 0.1110 18 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3360 19 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1361 20 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7678 21 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2913 22 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.0991 23 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1073 24 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0888 25 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.2813 26 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.0944 27 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.0891 28 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -0.7448 29 C10 6.3705 1.7166 -9.3520 C.3 1 <0> 0.3005 30 H6 6.4972 2.7686 -9.6077 H 1 <0> 0.0612 31 C11 4.9891 1.2425 -9.8111 C.3 1 <0> 0.0553 32 H7 4.2196 1.8607 -9.3488 H 1 <0> 0.0675 33 C12 4.8966 1.3645 -11.3352 C.3 1 <0> 0.0770 34 H8 4.9905 2.4114 -11.6236 H 1 <0> 0.0800 35 C13 6.0304 0.5542 -11.9710 C.3 1 <0> 0.0958 36 H9 6.0055 0.6801 -13.0535 H 1 <0> 0.0660 37 C14 7.3715 1.0549 -11.4285 C.3 1 <0> 0.1032 38 H10 7.5115 2.0981 -11.7116 H 1 <0> 0.0784 39 O11 7.3795 0.9427 -10.0039 O.3 1 <0> -0.3535 40 C15 8.5057 0.2109 -12.0134 C.3 1 <0> 0.0944 41 O12 9.7628 0.7501 -11.5998 O.3 1 <0> -0.5529 42 O13 5.8691 -0.8283 -11.6473 O.3 1 <0> -0.5260 43 O14 3.6367 0.8574 -11.7798 O.3 1 <0> -0.5558 44 O15 4.8005 -0.1211 -9.4277 O.3 1 <0> -0.5330 45 O16 6.1543 3.5028 0.8880 O.3 1 <0> -0.5306 46 O17 4.0251 2.7071 2.3282 O.3 1 <0> -0.5456 47 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1724 48 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1818 49 H13 6.1480 3.5966 -1.5403 H 1 <0> 0.0676 50 H14 7.6330 2.6953 -1.1521 H 1 <0> 0.0674 51 H15 8.4158 -0.8154 -11.6573 H 1 <0> 0.0644 52 H16 8.4448 0.2246 -13.1016 H 1 <0> 0.0530 53 H17 10.5286 0.2638 -11.9345 H 1 <0> 0.3731 54 H18 5.0369 -1.2105 -11.9579 H 1 <0> 0.3749 55 H19 2.8733 1.3218 -11.4102 H 1 <0> 0.3819 56 H20 4.8509 -0.2720 -8.4738 H 1 <0> 0.3843 57 H21 6.1088 3.8548 1.7875 H 1 <0> 0.3777 58 H22 4.5006 2.5565 3.1566 H 1 <0> 0.3848 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC08215472 58 60 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl]oxy-phosphinic acid @ATOM 1 C1 -1.1632 12.9084 3.8707 C.2 1 <0> -0.3050 2 C2 -1.0453 12.5201 2.5828 C.2 1 <0> 0.1911 3 N1 0.1805 12.1593 2.0934 N.am 1 <0> -0.5261 4 C3 1.2702 12.1927 2.8818 C.2 1 <0> 0.6906 5 O1 2.3505 11.8724 2.4251 O.2 1 <0> -0.5026 6 N2 1.1803 12.5707 4.1705 N.am 1 <0> -0.6627 7 H1 1.9992 12.5823 4.7444 H 1 <0> 0.4372 8 C4 -0.0095 12.9338 4.6908 C.2 1 <0> 0.5540 9 O2 -0.0910 13.2800 5.8555 O.2 1 <0> -0.5279 10 C5 0.3087 11.7385 0.6960 C.3 1 <0> 0.3040 11 H2 -0.6753 11.6492 0.2356 H 1 <0> 0.1263 12 C6 1.1810 12.7422 -0.0901 C.3 1 <0> 0.0366 13 H3 1.8466 13.2802 0.5849 H 1 <0> 0.0886 14 C7 1.9942 11.8547 -1.0587 C.3 1 <0> 0.0492 15 H4 3.0618 11.9539 -0.8625 H 1 <0> 0.0936 16 C8 1.5170 10.4197 -0.7433 C.3 1 <0> 0.0900 17 H5 0.7204 10.1259 -1.4268 H 1 <0> 0.0996 18 O3 1.0195 10.4831 0.6111 O.3 1 <0> -0.3258 19 C9 2.6862 9.4372 -0.8358 C.3 1 <0> 0.1429 20 O4 2.2091 8.1075 -0.6201 O.3 1 <0> -0.7658 21 P1 3.1702 6.8161 -0.6464 P.3 1 <0> 2.2995 22 O5 3.9077 6.7760 -1.9289 O.2 1 <0> -1.0949 23 O6 2.2810 5.4823 -0.4967 O.3 1 <0> -1.0925 24 P2 2.5620 3.9169 -0.7470 P.3 1 <0> 2.2927 25 O7 3.8725 3.5516 -0.1644 O.2 1 <0> -1.0794 26 O8 1.4025 3.0451 -0.0486 O.3 1 <0> -0.7642 27 C10 1.4231 1.6170 -0.0028 C.3 1 <0> 0.2859 28 H6 1.9462 1.2328 -0.8785 H 1 <0> 0.1076 29 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0565 30 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0784 31 C12 -0.7226 1.5812 1.2718 C.3 1 <0> 0.0830 32 H8 -0.7814 2.6694 1.2541 H 1 <0> 0.0890 33 C13 0.0732 1.1309 2.5008 C.3 1 <0> 0.1002 34 H9 0.0897 0.0420 2.5451 H 1 <0> 0.0694 35 C14 1.5056 1.6604 2.3936 C.3 1 <0> 0.0939 36 H10 1.4912 2.7503 2.3902 H 1 <0> 0.0893 37 O9 2.0973 1.1878 1.1818 O.3 1 <0> -0.3547 38 C15 2.3235 1.1647 3.5879 C.3 1 <0> 0.0947 39 O10 3.6260 1.7511 3.5496 O.3 1 <0> -0.5436 40 O11 -0.5398 1.6478 3.6837 O.3 1 <0> -0.5515 41 O12 -2.0400 1.0303 1.3271 O.3 1 <0> -0.5710 42 O13 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5524 43 O14 1.7024 12.1924 -2.4162 O.3 1 <0> -0.5355 44 O15 0.3616 13.6585 -0.8189 O.3 1 <0> -0.5447 45 H11 -2.1248 13.1954 4.2698 H 1 <0> 0.1718 46 H12 -1.9144 12.4941 1.9423 H 1 <0> 0.1797 47 H13 3.4292 9.6841 -0.0776 H 1 <0> 0.0650 48 H14 3.1399 9.5044 -1.8246 H 1 <0> 0.0756 49 H15 1.8238 1.4497 4.5138 H 1 <0> 0.0643 50 H16 2.4122 0.0793 3.5421 H 1 <0> 0.0461 51 H17 4.2007 1.4808 4.2788 H 1 <0> 0.3705 52 H18 -1.4511 1.3527 3.8155 H 1 <0> 0.3821 53 H19 -2.5982 1.2696 0.5747 H 1 <0> 0.3878 54 H20 -0.3088 1.2854 -1.9854 H 1 <0> 0.3893 55 H21 1.9809 13.0834 -2.6685 H 1 <0> 0.3745 56 H22 0.8585 14.2732 -1.3759 H 1 <0> 0.3819 57 O16 4.2181 6.9020 0.5728 O.3 1 <0> -1.1144 58 O17 2.5768 3.6205 -2.3294 O.3 1 <0> -1.1172 @BOND 1 1 8 1 2 1 2 2 3 1 45 1 4 2 3 1 5 2 46 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 44 1 19 14 15 1 20 14 16 1 21 14 43 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 47 1 27 19 48 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 57 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 58 1 36 26 27 1 37 27 28 1 38 27 37 1 39 27 29 1 40 29 30 1 41 29 31 1 42 29 42 1 43 31 32 1 44 31 33 1 45 31 41 1 46 33 34 1 47 33 35 1 48 33 40 1 49 35 36 1 50 35 37 1 51 35 38 1 52 38 39 1 53 38 49 1 54 38 50 1 55 39 51 1 56 40 52 1 57 41 53 1 58 42 54 1 59 43 55 1 60 44 56 1 @MOLECULE ZINC24638968 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 2.0488 13.4950 2.2907 C.2 1 <0> -0.3054 2 C2 1.6318 12.7754 1.2270 C.2 1 <0> 0.1877 3 N1 0.3043 12.4724 1.0921 N.am 1 <0> -0.5271 4 C3 -0.5878 12.8757 2.0150 C.2 1 <0> 0.7068 5 O1 -1.7620 12.5915 1.8779 O.2 1 <0> -0.5367 6 N2 -0.1987 13.5889 3.0881 N.am 1 <0> -0.6719 7 H1 -0.9410 13.9101 3.8336 H 1 <0> 0.4572 8 C4 1.0996 13.9126 3.2546 C.2 1 <0> 0.5561 9 O2 1.4524 14.5585 4.2248 O.2 1 <0> -0.5283 10 C5 -0.1490 11.6965 -0.0649 C.3 1 <0> 0.2955 11 H2 -1.1928 11.4228 0.1487 H 1 <0> 0.1379 12 C6 0.0685 12.4972 -1.3680 C.3 1 <0> 0.0971 13 H3 0.7613 13.3464 -1.2741 H 1 <0> 0.0862 14 C7 0.4922 11.4277 -2.3995 C.3 1 <0> 0.0667 15 H4 1.4372 11.6404 -2.9207 H 1 <0> 0.0892 16 C8 0.4806 10.1074 -1.5976 C.3 1 <0> 0.0474 17 H5 -0.4554 9.5368 -1.6885 H 1 <0> 0.1035 18 O3 0.6573 10.5073 -0.2211 O.3 1 <0> -0.3447 19 C9 1.6328 9.2043 -2.0420 C.3 1 <0> 0.1345 20 O4 1.5567 7.9581 -1.3467 O.3 1 <0> -0.7645 21 P1 2.6140 6.7644 -1.5683 P.3 1 <0> 2.2939 22 O5 2.6749 6.4199 -3.0063 O.2 1 <0> -1.0887 23 O6 4.0694 7.2367 -1.0675 O.3 1 <0> -1.1164 24 O7 2.1497 5.4730 -0.7263 O.3 1 <0> -1.0914 25 P2 2.5620 3.9169 -0.7470 P.3 1 <0> 2.2871 26 O8 2.7381 3.4718 -2.1474 O.2 1 <0> -1.0859 27 O9 3.9422 3.7166 0.0574 O.3 1 <0> -1.1025 28 O10 1.4025 3.0451 -0.0486 O.3 1 <0> -0.7670 29 C10 1.4231 1.6170 -0.0028 C.3 1 <0> 0.3221 30 H6 2.0096 1.2663 -0.8648 H 1 <0> 0.1209 31 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1167 32 H7 -0.0364 -0.0116 -0.0631 H 1 <0> 0.0738 33 C12 -0.7226 1.5812 1.2718 C.3 1 <0> 0.1007 34 H8 -0.8599 2.6725 1.2569 H 1 <0> 0.0823 35 C13 0.0732 1.1309 2.5008 C.3 1 <0> 0.0732 36 H9 0.0559 0.0368 2.6129 H 1 <0> 0.0650 37 C14 1.5056 1.6604 2.3936 C.3 1 <0> 0.0513 38 H10 1.5223 2.7583 2.3278 H 1 <0> 0.0922 39 O11 2.0973 1.1878 1.1818 O.3 1 <0> -0.3606 40 C15 2.3235 1.1647 3.5879 C.3 1 <0> 0.0995 41 O12 3.6260 1.7511 3.5496 O.3 1 <0> -0.5641 42 O13 -0.5398 1.6478 3.6837 O.3 1 <0> -0.5929 43 O14 -2.0400 1.0303 1.3271 O.3 1 <0> -0.5991 44 O15 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5643 45 O16 -0.4475 11.3690 -3.4745 O.3 1 <0> -0.5895 46 O17 -1.1441 13.1338 -1.7760 O.3 1 <0> -0.5735 47 H11 3.0930 13.7448 2.4070 H 1 <0> 0.1728 48 H12 2.3421 12.4444 0.4838 H 1 <0> 0.1818 49 H13 1.5614 9.0249 -3.1249 H 1 <0> 0.0728 50 H14 2.5912 9.6936 -1.8138 H 1 <0> 0.0630 51 H15 1.8193 1.4523 4.5223 H 1 <0> 0.0467 52 H16 2.4131 0.0693 3.5417 H 1 <0> 0.0450 53 H17 4.3604 1.5112 4.3326 H 1 <0> 0.3963 54 H18 -0.1052 1.4271 4.6698 H 1 <0> 0.4020 55 H19 -2.7038 1.2755 2.1693 H 1 <0> 0.4079 56 H20 -1.7571 1.2802 -1.3123 H 1 <0> 0.4023 57 H21 -0.2960 10.6570 -4.2992 H 1 <0> 0.4232 58 H22 -1.1632 13.7467 -2.6893 H 1 <0> 0.4163 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC24710780 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 0.7603 -10.7038 -3.6307 C.2 1 <0> -0.3054 2 C2 1.4670 -9.9960 -2.7237 C.2 1 <0> 0.1877 3 N1 0.9395 -9.7680 -1.4819 N.am 1 <0> -0.5271 4 C3 -0.2811 -10.2333 -1.1599 C.2 1 <0> 0.7068 5 O1 -0.7327 -10.0153 -0.0522 O.2 1 <0> -0.5368 6 N2 -1.0096 -10.9365 -2.0467 N.am 1 <0> -0.6720 7 H1 -2.0062 -11.3091 -1.7673 H 1 <0> 0.4573 8 C4 -0.5230 -11.1873 -3.2790 C.2 1 <0> 0.5561 9 O2 -1.1811 -11.8240 -4.0817 O.2 1 <0> -0.5281 10 C5 1.7085 -9.0049 -0.4958 C.3 1 <0> 0.2961 11 H2 1.0116 -8.7930 0.3285 H 1 <0> 0.1378 12 C6 2.9869 -9.7753 -0.0976 C.3 1 <0> 0.0968 13 H3 3.2681 -10.5845 -0.7876 H 1 <0> 0.0862 14 C7 4.0535 -8.6704 0.0726 C.3 1 <0> 0.0666 15 H4 4.9706 -8.8220 -0.5155 H 1 <0> 0.0892 16 C8 3.2933 -7.3632 -0.2428 C.3 1 <0> 0.0476 17 H5 2.9035 -6.8456 0.6461 H 1 <0> 0.1040 18 O3 2.1865 -7.7717 -1.0759 O.3 1 <0> -0.3459 19 C9 4.1990 -6.3898 -1.0000 C.3 1 <0> 0.1344 20 O4 3.5176 -5.1467 -1.1795 O.3 1 <0> -0.7649 21 P1 4.1749 -3.8880 -1.9384 P.3 1 <0> 2.2932 22 O5 5.4686 -3.5501 -1.3040 O.2 1 <0> -1.0885 23 O6 4.4172 -4.2611 -3.4858 O.3 1 <0> -1.1162 24 O7 3.1825 -2.6240 -1.8401 O.3 1 <0> -1.0916 25 P2 3.3542 -1.0445 -2.1002 P.3 1 <0> 2.2867 26 O8 4.6656 -0.5984 -1.5790 O.2 1 <0> -1.0862 27 O9 3.2764 -0.7493 -3.6810 O.3 1 <0> -1.1029 28 O10 2.1771 -0.2454 -1.3465 O.3 1 <0> -0.7703 29 C10 2.1115 1.1813 -1.2990 C.3 1 <0> 0.3248 30 H6 3.1383 1.5637 -1.3959 H 1 <0> 0.1175 31 C11 1.4237 1.6178 -0.0028 C.3 1 <0> 0.1205 32 H7 1.4496 2.7109 0.1179 H 1 <0> 0.0783 33 C12 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1000 34 H8 -0.0370 -0.0122 0.0691 H 1 <0> 0.0872 35 C13 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0702 36 H9 -1.7855 1.2436 -1.2659 H 1 <0> 0.0599 37 C14 0.0279 1.1595 -2.4865 C.3 1 <0> 0.0501 38 H10 0.1203 0.0646 -2.5376 H 1 <0> 0.0891 39 O11 1.3642 1.6615 -2.4184 O.3 1 <0> -0.3540 40 C15 -0.6630 1.7153 -3.7334 C.3 1 <0> 0.0988 41 O12 -0.0111 1.2145 -4.9023 O.3 1 <0> -0.5645 42 O13 -0.8197 3.0216 -1.1973 O.3 1 <0> -0.5763 43 O14 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5906 44 O15 2.1369 1.0901 1.1174 O.3 1 <0> -0.5705 45 O16 4.5458 -8.6521 1.4140 O.3 1 <0> -0.5896 46 O17 2.7903 -10.4752 1.1327 O.3 1 <0> -0.5735 47 H11 1.1666 -10.8947 -4.6130 H 1 <0> 0.1729 48 H12 2.4458 -9.6155 -2.9756 H 1 <0> 0.1819 49 H13 5.1208 -6.2227 -0.4235 H 1 <0> 0.0729 50 H14 4.4529 -6.8140 -1.9826 H 1 <0> 0.0634 51 H15 -1.7174 1.4018 -3.7388 H 1 <0> 0.0464 52 H16 -0.6072 2.8138 -3.7246 H 1 <0> 0.0469 53 H17 -0.3701 1.5068 -5.9001 H 1 <0> 0.3962 54 H18 -1.3133 3.5696 -2.0135 H 1 <0> 0.3940 55 H19 -1.7325 1.2658 1.3622 H 1 <0> 0.3978 56 H20 1.7887 1.2999 2.1395 H 1 <0> 0.4000 57 H21 5.3146 -7.9223 1.7078 H 1 <0> 0.4234 58 H22 3.6063 -11.0766 1.5598 H 1 <0> 0.4164 @BOND 1 1 8 1 2 1 2 2 3 1 47 1 4 2 3 1 5 2 48 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 46 1 19 14 15 1 20 14 16 1 21 14 45 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 49 1 27 19 50 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 44 1 43 33 34 1 44 33 35 1 45 33 43 1 46 35 36 1 47 35 37 1 48 35 42 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 51 1 54 40 52 1 55 41 53 1 56 42 54 1 57 43 55 1 58 44 56 1 59 45 57 1 60 46 58 1 @MOLECULE ZINC15593804 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -2.1517 -7.0883 -7.0457 C.2 1 <0> -0.3012 2 C2 -1.1999 -7.2883 -6.1091 C.2 1 <0> 0.1875 3 N1 -1.5593 -7.7019 -4.8552 N.am 1 <0> -0.5222 4 C3 -2.8530 -7.9007 -4.5438 C.2 1 <0> 0.7060 5 O1 -3.1505 -8.2638 -3.4222 O.2 1 <0> -0.5328 6 N2 -3.8226 -7.7030 -5.4562 N.am 1 <0> -0.6616 7 H1 -4.7791 -7.8549 -5.2073 H 1 <0> 0.4357 8 C4 -3.5092 -7.3009 -6.7045 C.2 1 <0> 0.5546 9 O2 -4.3858 -7.1225 -7.5309 O.2 1 <0> -0.5237 10 C5 -0.5262 -7.9243 -3.8406 C.3 1 <0> 0.2957 11 H2 -0.9837 -8.1190 -2.8706 H 1 <0> 0.1373 12 C6 0.3859 -9.1016 -4.2510 C.3 1 <0> 0.0352 13 H3 0.3683 -9.2396 -5.3321 H 1 <0> 0.0853 14 C7 1.7930 -8.6670 -3.7836 C.3 1 <0> 0.0453 15 H4 2.4710 -8.5901 -4.6336 H 1 <0> 0.0951 16 C8 1.5645 -7.2785 -3.1461 C.3 1 <0> 0.0860 17 H5 1.4312 -7.3731 -2.0684 H 1 <0> 0.1038 18 O3 0.3561 -6.7836 -3.7629 O.3 1 <0> -0.3405 19 C9 2.7401 -6.3499 -3.4568 C.3 1 <0> 0.1428 20 O4 2.5656 -5.1124 -2.7637 O.3 1 <0> -0.7654 21 P1 3.6173 -3.8972 -2.8608 P.3 1 <0> 2.2935 22 O5 3.8254 -3.5372 -4.2812 O.2 1 <0> -1.0858 23 O6 3.0403 -2.6232 -2.0632 O.3 1 <0> -1.0916 24 P2 3.3542 -1.0445 -2.1002 P.3 1 <0> 2.2865 25 O7 3.4366 -0.5907 -3.5065 O.2 1 <0> -1.0736 26 O8 2.1771 -0.2454 -1.3465 O.3 1 <0> -0.7678 27 C10 2.1115 1.1813 -1.2990 C.3 1 <0> 0.2889 28 H6 3.1202 1.5930 -1.3317 H 1 <0> 0.1046 29 C11 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0597 30 H7 1.4094 2.7063 0.0532 H 1 <0> 0.0829 31 C12 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0843 32 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0858 33 C13 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0958 34 H9 -1.7496 1.1765 -1.2669 H 1 <0> 0.0742 35 C14 0.0279 1.1595 -2.4865 C.3 1 <0> 0.0977 36 H10 0.0507 0.0710 -2.5383 H 1 <0> 0.0903 37 O9 1.3642 1.6615 -2.4184 O.3 1 <0> -0.3508 38 C15 -0.6630 1.7153 -3.7334 C.3 1 <0> 0.0932 39 O10 -0.0111 1.2145 -4.9023 O.3 1 <0> -0.5462 40 O11 -0.8197 3.0216 -1.1973 O.3 1 <0> -0.5493 41 O12 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5711 42 O13 2.1369 1.0901 1.1174 O.3 1 <0> -0.5561 43 O14 2.3045 -9.5847 -2.8149 O.3 1 <0> -0.5319 44 O15 -0.0133 -10.3027 -3.5876 O.3 1 <0> -0.5345 45 H11 -1.8815 -6.7662 -8.0404 H 1 <0> 0.1751 46 H12 -0.1595 -7.1270 -6.3498 H 1 <0> 0.1834 47 H13 2.7815 -6.1626 -4.5298 H 1 <0> 0.0642 48 H14 3.6693 -6.8193 -3.1337 H 1 <0> 0.0774 49 H15 -1.7077 1.4046 -3.7388 H 1 <0> 0.0512 50 H16 -0.6076 2.8038 -3.7247 H 1 <0> 0.0600 51 H17 -0.3972 1.5265 -5.7321 H 1 <0> 0.3706 52 H18 -1.2922 3.3685 -0.4282 H 1 <0> 0.3771 53 H19 -0.2724 1.2647 2.0085 H 1 <0> 0.3886 54 H20 3.0557 1.3861 1.1735 H 1 <0> 0.3886 55 H21 2.4665 -10.4727 -3.1616 H 1 <0> 0.3761 56 H22 0.5621 -11.0595 -3.7645 H 1 <0> 0.3806 57 O16 5.0194 -4.3476 -2.2103 O.3 1 <0> -1.1170 58 O17 4.7556 -0.7585 -1.3611 O.3 1 <0> -1.1173 @BOND 1 1 8 1 2 1 2 2 3 1 45 1 4 2 3 1 5 2 46 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 44 1 19 14 15 1 20 14 16 1 21 14 43 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 47 1 27 19 48 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 57 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 58 1 36 26 27 1 37 27 28 1 38 27 37 1 39 27 29 1 40 29 30 1 41 29 31 1 42 29 42 1 43 31 32 1 44 31 33 1 45 31 41 1 46 33 34 1 47 33 35 1 48 33 40 1 49 35 36 1 50 35 37 1 51 35 38 1 52 38 39 1 53 38 49 1 54 38 50 1 55 39 51 1 56 40 52 1 57 41 53 1 58 42 54 1 59 43 55 1 60 44 56 1 @MOLECULE ZINC15564731 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -3.3853 4.4362 2.5486 C.2 1 <0> -0.3008 2 C2 -2.6256 3.6256 1.7811 C.2 1 <0> 0.1875 3 N1 -2.9514 2.3018 1.6646 N.am 1 <0> -0.5221 4 C3 -4.0153 1.7980 2.3162 C.2 1 <0> 0.7063 5 O1 -4.2841 0.6177 2.2023 O.2 1 <0> -0.5332 6 N2 -4.7860 2.5820 3.0927 N.am 1 <0> -0.6615 7 H1 -5.5726 2.1907 3.5703 H 1 <0> 0.4356 8 C4 -4.5016 3.8930 3.2291 C.2 1 <0> 0.5548 9 O2 -5.1989 4.6033 3.9308 O.2 1 <0> -0.5237 10 C5 -2.1306 1.4234 0.8274 C.3 1 <0> 0.2949 11 H2 -2.4425 0.3859 0.9474 H 1 <0> 0.1376 12 C6 -2.2297 1.8468 -0.6549 C.3 1 <0> 0.0356 13 H3 -2.5068 2.8980 -0.7342 H 1 <0> 0.0856 14 C7 -0.8044 1.6196 -1.2064 C.3 1 <0> 0.0454 15 H4 -0.3768 2.5585 -1.5583 H 1 <0> 0.0951 16 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0854 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1031 18 O3 -0.7310 1.5725 1.1626 O.3 1 <0> -0.3384 19 C9 1.4146 1.6369 -0.0027 C.3 1 <0> 0.1429 20 O4 2.1525 1.0692 1.0814 O.3 1 <0> -0.7648 21 P1 3.6948 1.4263 1.3745 P.3 1 <0> 2.3030 22 O5 3.8446 2.8925 1.5097 O.2 1 <0> -1.0939 23 O6 4.1613 0.7110 2.7393 O.3 1 <0> -1.0918 24 P2 5.3667 0.9601 3.7772 P.3 1 <0> 2.2937 25 O7 6.5989 1.2979 3.0302 O.2 1 <0> -1.0944 26 O8 5.6131 -0.3742 4.6437 O.3 1 <0> -0.7640 27 C10 6.6841 -0.5072 5.5804 C.3 1 <0> 0.2836 28 H6 7.5295 0.0987 5.2543 H 1 <0> 0.1105 29 C11 7.1100 -1.9753 5.6640 C.3 1 <0> 0.0563 30 H7 7.9534 -2.0716 6.3477 H 1 <0> 0.0785 31 C12 5.9347 -2.8111 6.1801 C.3 1 <0> 0.0829 32 H8 5.1083 -2.7549 5.4715 H 1 <0> 0.0888 33 C13 5.4856 -2.2580 7.5360 C.3 1 <0> 0.0998 34 H9 6.2962 -2.3600 8.2576 H 1 <0> 0.0692 35 C14 5.1225 -0.7789 7.3801 C.3 1 <0> 0.0958 36 H10 4.2851 -0.6809 6.6893 H 1 <0> 0.0891 37 O9 6.2491 -0.0647 6.8677 O.3 1 <0> -0.3553 38 C15 4.7302 -0.2035 8.7424 C.3 1 <0> 0.0947 39 O10 4.2815 1.1434 8.5793 O.3 1 <0> -0.5433 40 O11 4.3436 -2.9842 7.9949 O.3 1 <0> -0.5524 41 O12 6.3434 -4.1721 6.3306 O.3 1 <0> -0.5713 42 O13 7.4906 -2.4368 4.3662 O.3 1 <0> -0.5519 43 O14 -0.8225 0.6513 -2.2571 O.3 1 <0> -0.5324 44 O15 -3.1721 1.0281 -1.3504 O.3 1 <0> -0.5344 45 H11 -3.1419 5.4839 2.6458 H 1 <0> 0.1752 46 H12 -1.7676 4.0213 1.2580 H 1 <0> 0.1834 47 H13 1.8968 1.3783 -0.9453 H 1 <0> 0.0768 48 H14 1.3862 2.7211 0.1055 H 1 <0> 0.0642 49 H15 3.9288 -0.8038 9.1733 H 1 <0> 0.0638 50 H16 5.5943 -0.2207 9.4066 H 1 <0> 0.0462 51 H17 4.0158 1.5721 9.4043 H 1 <0> 0.3692 52 H18 4.5019 -3.9305 8.1161 H 1 <0> 0.3825 53 H19 6.6410 -4.5866 5.5092 H 1 <0> 0.3886 54 H20 8.2280 -1.9481 3.9756 H 1 <0> 0.3896 55 H21 -1.3066 0.9346 -3.0448 H 1 <0> 0.3759 56 H22 -3.2299 1.2130 -2.2978 H 1 <0> 0.3803 57 O16 4.6076 0.9038 0.1555 O.3 1 <0> -1.1194 58 O17 4.9851 2.1761 4.7610 O.3 1 <0> -1.1025 @BOND 1 1 8 1 2 1 2 2 3 1 45 1 4 2 3 1 5 2 46 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 44 1 19 14 15 1 20 14 16 1 21 14 43 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 47 1 27 19 48 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 57 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 58 1 36 26 27 1 37 27 28 1 38 27 37 1 39 27 29 1 40 29 30 1 41 29 31 1 42 29 42 1 43 31 32 1 44 31 33 1 45 31 41 1 46 33 34 1 47 33 35 1 48 33 40 1 49 35 36 1 50 35 37 1 51 35 38 1 52 38 39 1 53 38 49 1 54 38 50 1 55 39 51 1 56 40 52 1 57 41 53 1 58 42 54 1 59 43 55 1 60 44 56 1 @MOLECULE ZINC77319974 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3052 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1905 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5259 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6863 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.4917 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6596 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4305 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5534 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5278 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3048 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1244 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0319 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0937 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0538 15 H4 6.4631 2.5409 1.2835 H 1 <0> 0.0893 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0880 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.1000 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3285 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1497 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7706 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2900 22 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.0997 23 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1041 24 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0890 25 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.2805 26 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.0940 27 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.0892 28 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -0.7485 29 C10 8.6435 3.2480 -8.8467 C.3 1 <0> 0.3037 30 H6 9.6770 2.9025 -8.8247 H 1 <0> 0.0666 31 C11 8.6170 4.7687 -9.0215 C.3 1 <0> 0.0532 32 H7 9.1771 5.2381 -8.2127 H 1 <0> 0.0674 33 C12 9.2569 5.1316 -10.3651 C.3 1 <0> 0.0805 34 H8 9.1911 6.2083 -10.5213 H 1 <0> 0.0713 35 C13 8.5095 4.4044 -11.4871 C.3 1 <0> 0.0916 36 H9 8.9926 4.6133 -12.4416 H 1 <0> 0.0695 37 C14 8.5401 2.8978 -11.2171 C.3 1 <0> 0.1083 38 H10 9.5723 2.5477 -11.2262 H 1 <0> 0.0845 39 O11 7.9583 2.6321 -9.9391 O.3 1 <0> -0.3568 40 C15 7.7444 2.1688 -12.3017 C.3 1 <0> 0.0917 41 H11 6.6941 2.4525 -12.2344 H 1 <0> 0.0615 42 H12 8.1325 2.4424 -13.2828 H 1 <0> 0.0511 43 O12 7.8694 0.7573 -12.1166 O.3 1 <0> -0.5522 44 O13 7.1543 4.8559 -11.5289 O.3 1 <0> -0.5215 45 O14 10.6288 4.7315 -10.3647 O.3 1 <0> -0.5519 46 O15 7.2644 5.2289 -8.9956 O.3 1 <0> -0.5422 47 O16 6.4339 0.4777 1.0356 O.3 1 <0> -0.5277 48 O17 4.2230 2.8660 2.2235 O.3 1 <0> -0.5553 49 H13 -0.9555 1.9460 0.0261 H 1 <0> 0.1716 50 H14 1.1584 3.1644 0.0076 H 1 <0> 0.1793 51 H15 7.8078 1.3841 -1.0728 H 1 <0> 0.0727 52 H16 6.5681 0.1429 -1.3740 H 1 <0> 0.0733 53 H17 7.3892 0.2309 -12.7704 H 1 <0> 0.3716 54 H18 7.0606 5.8044 -11.6922 H 1 <0> 0.3682 55 H19 11.1604 5.1502 -9.6739 H 1 <0> 0.3881 56 H20 6.7965 5.0285 -8.1734 H 1 <0> 0.3899 57 H21 6.4572 0.2310 1.9703 H 1 <0> 0.3730 58 H22 4.7042 2.7287 3.0509 H 1 <0> 0.3861 @BOND 1 1 8 1 2 1 2 2 3 1 49 1 4 2 3 1 5 2 50 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 48 1 19 14 15 1 20 14 16 1 21 14 47 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 51 1 27 19 52 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 46 1 43 33 34 1 44 33 35 1 45 33 45 1 46 35 36 1 47 35 37 1 48 35 44 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 42 1 54 40 43 1 55 43 53 1 56 44 54 1 57 45 55 1 58 46 56 1 59 47 57 1 60 48 58 1 @MOLECULE ZINC77319982 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3106 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1855 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5199 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6917 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.4607 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6619 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4278 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5539 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5360 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3001 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1221 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0350 13 H3 4.2680 2.6194 1.9952 H 1 <0> 0.0808 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0502 15 H4 6.4631 2.5409 1.2835 H 1 <0> 0.0830 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0866 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.0965 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3314 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1512 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7711 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2904 22 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.1003 23 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1043 24 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0891 25 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.2804 26 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.0940 27 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.0892 28 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -0.7486 29 C10 8.6435 3.2480 -8.8467 C.3 1 <0> 0.3036 30 H6 9.6770 2.9025 -8.8247 H 1 <0> 0.0666 31 C11 8.6170 4.7687 -9.0215 C.3 1 <0> 0.0533 32 H7 9.1771 5.2381 -8.2127 H 1 <0> 0.0674 33 C12 9.2569 5.1316 -10.3651 C.3 1 <0> 0.0805 34 H8 9.1911 6.2083 -10.5213 H 1 <0> 0.0713 35 C13 8.5095 4.4044 -11.4871 C.3 1 <0> 0.0916 36 H9 8.9926 4.6133 -12.4416 H 1 <0> 0.0695 37 C14 8.5401 2.8978 -11.2171 C.3 1 <0> 0.1082 38 H10 9.5723 2.5477 -11.2262 H 1 <0> 0.0845 39 O11 7.9583 2.6321 -9.9391 O.3 1 <0> -0.3567 40 C15 7.7444 2.1688 -12.3017 C.3 1 <0> 0.0917 41 H11 6.6941 2.4525 -12.2344 H 1 <0> 0.0615 42 H12 8.1325 2.4424 -13.2828 H 1 <0> 0.0511 43 O12 7.8694 0.7573 -12.1166 O.3 1 <0> -0.5521 44 O13 7.1543 4.8559 -11.5289 O.3 1 <0> -0.5214 45 O14 10.6288 4.7315 -10.3647 O.3 1 <0> -0.5519 46 O15 7.2644 5.2289 -8.9956 O.3 1 <0> -0.5422 47 O16 6.4339 0.4777 1.0356 O.3 1 <0> -0.5172 48 O17 4.0097 0.5648 1.8194 O.3 1 <0> -0.5179 49 H13 -0.9555 1.9460 0.0261 H 1 <0> 0.1675 50 H14 1.1584 3.1644 0.0076 H 1 <0> 0.1742 51 H15 7.8078 1.3841 -1.0728 H 1 <0> 0.0704 52 H16 6.5681 0.1429 -1.3740 H 1 <0> 0.0730 53 H17 7.3892 0.2309 -12.7704 H 1 <0> 0.3716 54 H18 7.0606 5.8044 -11.6922 H 1 <0> 0.3682 55 H19 11.1604 5.1502 -9.6739 H 1 <0> 0.3880 56 H20 6.7965 5.0285 -8.1734 H 1 <0> 0.3898 57 H21 6.4571 0.2310 1.9703 H 1 <0> 0.3680 58 H22 4.4814 0.3263 2.6291 H 1 <0> 0.3696 @BOND 1 1 8 1 2 1 2 2 3 1 49 1 4 2 3 1 5 2 50 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 48 1 19 14 15 1 20 14 16 1 21 14 47 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 51 1 27 19 52 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 46 1 43 33 34 1 44 33 35 1 45 33 45 1 46 35 36 1 47 35 37 1 48 35 44 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 1 53 40 42 1 54 40 43 1 55 43 53 1 56 44 54 1 57 45 55 1 58 46 56 1 59 47 57 1 60 48 58 1 @MOLECULE ZINC08551104 58 60 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -5.5070 6.5407 8.2666 C.2 1 <0> -0.3021 2 C2 -5.0795 5.2809 8.4976 C.2 1 <0> 0.1882 3 N1 -3.9262 5.0757 9.2047 N.am 1 <0> -0.5220 4 C3 -3.2085 6.1176 9.6626 C.2 1 <0> 0.7058 5 O1 -2.1842 5.9125 10.2848 O.2 1 <0> -0.5323 6 N2 -3.6083 7.3836 9.4414 N.am 1 <0> -0.6616 7 H1 -3.0623 8.1461 9.7885 H 1 <0> 0.4357 8 C4 -4.7421 7.6279 8.7536 C.2 1 <0> 0.5547 9 O2 -5.1050 8.7730 8.5537 O.2 1 <0> -0.5240 10 C5 -3.4652 3.7088 9.4604 C.3 1 <0> 0.2954 11 H2 -2.4744 3.7219 9.9145 H 1 <0> 0.1375 12 C6 -4.4655 2.9659 10.3736 C.3 1 <0> 0.0352 13 H3 -5.4579 3.4097 10.2936 H 1 <0> 0.0852 14 C7 -4.4727 1.5213 9.8255 C.3 1 <0> 0.0453 15 H4 -5.4687 1.2509 9.4747 H 1 <0> 0.0950 16 C8 -3.4759 1.5623 8.6461 C.3 1 <0> 0.0858 17 H5 -2.4868 1.2426 8.9740 H 1 <0> 0.1041 18 O3 -3.4486 2.9462 8.2340 O.3 1 <0> -0.3402 19 C9 -3.9688 0.6752 7.5011 C.3 1 <0> 0.1429 20 O4 -2.9800 0.6347 6.4703 O.3 1 <0> -0.7652 21 P1 -3.1649 -0.2070 5.1103 P.3 1 <0> 2.2991 22 O5 -3.4604 -1.6191 5.4404 O.2 1 <0> -1.0940 23 O6 -1.8104 -0.1306 4.2435 O.3 1 <0> -1.0927 24 P2 -1.2362 -0.9622 2.9901 P.3 1 <0> 2.2926 25 O7 -2.3067 -1.1392 1.9835 O.2 1 <0> -1.0796 26 O8 -0.0069 -0.1584 2.3306 O.3 1 <0> -0.7678 27 C10 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2889 28 H6 0.6038 -1.6717 1.0632 H 1 <0> 0.1042 29 C11 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0598 30 H7 2.6260 -0.4981 0.2779 H 1 <0> 0.0830 31 C12 2.1706 1.3929 1.2107 C.3 1 <0> 0.0843 32 H8 1.7022 1.7508 2.1275 H 1 <0> 0.0860 33 C13 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0958 34 H9 1.4075 3.0421 0.0495 H 1 <0> 0.0747 35 C14 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0969 36 H10 -0.5272 1.7765 0.9068 H 1 <0> 0.0920 37 O9 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3506 38 C15 -0.7569 1.9319 -1.2298 C.3 1 <0> 0.0934 39 O10 -2.1280 1.5349 -1.1621 O.3 1 <0> -0.5450 40 O11 2.0724 1.5369 -1.2020 O.3 1 <0> -0.5492 41 O12 3.5331 1.8218 1.1709 O.3 1 <0> -0.5709 42 O13 2.7488 -0.6700 2.3337 O.3 1 <0> -0.5567 43 O14 -4.0268 0.6039 10.8263 O.3 1 <0> -0.5318 44 O15 -4.0180 2.9845 11.7305 O.3 1 <0> -0.5345 45 H11 -6.4179 6.7167 7.7136 H 1 <0> 0.1749 46 H12 -5.6476 4.4392 8.1300 H 1 <0> 0.1834 47 H13 -4.8963 1.0829 7.0990 H 1 <0> 0.0628 48 H14 -4.1468 -0.3335 7.8737 H 1 <0> 0.0789 49 H15 -0.6950 3.0194 -1.2703 H 1 <0> 0.0515 50 H16 -0.2998 1.5084 -2.1241 H 1 <0> 0.0593 51 H17 -2.6586 1.8230 -1.9174 H 1 <0> 0.3705 52 H18 2.9886 1.8371 -1.2760 H 1 <0> 0.3767 53 H19 4.0692 1.4972 1.9073 H 1 <0> 0.3882 54 H20 2.7454 -1.6361 2.3763 H 1 <0> 0.3881 55 H21 -4.6158 0.5385 11.5905 H 1 <0> 0.3761 56 H22 -4.5792 2.4818 12.3367 H 1 <0> 0.3807 57 O16 -4.3830 0.4111 4.2581 O.3 1 <0> -1.1145 58 O17 -0.7269 -2.4049 3.4913 O.3 1 <0> -1.1176 @BOND 1 1 8 1 2 1 2 2 3 1 45 1 4 2 3 1 5 2 46 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 44 1 19 14 15 1 20 14 16 1 21 14 43 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 47 1 27 19 48 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 57 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 58 1 36 26 27 1 37 27 28 1 38 27 37 1 39 27 29 1 40 29 30 1 41 29 31 1 42 29 42 1 43 31 32 1 44 31 33 1 45 31 41 1 46 33 34 1 47 33 35 1 48 33 40 1 49 35 36 1 50 35 37 1 51 35 38 1 52 38 39 1 53 38 49 1 54 38 50 1 55 39 51 1 56 40 52 1 57 41 53 1 58 42 54 1 59 43 55 1 60 44 56 1 @MOLECULE ZINC08215504 58 60 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl]oxy-phosphinic acid @ATOM 1 C1 4.8667 -4.2618 -8.5742 C.2 1 <0> -0.3116 2 C2 4.6294 -2.9563 -8.3243 C.2 1 <0> 0.1982 3 N1 4.7987 -2.4672 -7.0576 N.am 1 <0> -0.5193 4 C3 5.1888 -3.2772 -6.0567 C.2 1 <0> 0.6867 5 O1 5.3288 -2.8226 -4.9377 O.2 1 <0> -0.4797 6 N2 5.4269 -4.5836 -6.2767 N.am 1 <0> -0.6647 7 H1 5.7163 -5.1712 -5.5211 H 1 <0> 0.4339 8 C4 5.2767 -5.1031 -7.5119 C.2 1 <0> 0.5552 9 O2 5.4915 -6.2850 -7.7117 O.2 1 <0> -0.5364 10 C5 4.5471 -1.0494 -6.7876 C.3 1 <0> 0.2957 11 H2 3.5028 -0.8029 -6.9791 H 1 <0> 0.1251 12 C6 5.4839 -0.1567 -7.6407 C.3 1 <0> 0.0281 13 H3 5.0527 0.0316 -8.6239 H 1 <0> 0.0906 14 C7 5.5418 1.1448 -6.8043 C.3 1 <0> 0.0490 15 H4 4.8413 1.8830 -7.1947 H 1 <0> 0.0951 16 C8 5.1257 0.7024 -5.3880 C.3 1 <0> 0.0754 17 H5 5.9185 0.9385 -4.6781 H 1 <0> 0.1227 18 O3 4.9113 -0.7184 -5.4266 O.3 1 <0> -0.2952 19 C9 3.8336 1.4127 -4.9798 C.3 1 <0> 0.1210 20 O4 3.5148 1.0811 -3.6268 O.3 1 <0> -0.7598 21 P1 2.2161 1.6533 -2.8664 P.3 1 <0> 2.2958 22 O5 2.2197 3.1320 -2.9284 O.2 1 <0> -1.0904 23 O6 2.2434 1.1806 -1.3277 O.3 1 <0> -1.0908 24 P2 1.4507 1.6376 -0.0030 P.3 1 <0> 2.2859 25 O7 1.3138 3.1113 0.0062 O.2 1 <0> -1.0890 26 O8 2.2685 1.1664 1.3013 O.3 1 <0> -0.7675 27 C10 1.8781 1.5122 2.6317 C.3 1 <0> 0.2866 28 H6 1.3689 2.4759 2.6223 H 1 <0> 0.1065 29 C11 3.1206 1.5999 3.5219 C.3 1 <0> 0.0597 30 H7 2.8278 1.9031 4.5271 H 1 <0> 0.0829 31 C12 3.7967 0.2263 3.5780 C.3 1 <0> 0.0841 32 H8 4.1339 -0.0551 2.5804 H 1 <0> 0.0862 33 C13 2.7875 -0.8069 4.0882 C.3 1 <0> 0.0958 34 H9 3.2429 -1.7972 4.0798 H 1 <0> 0.0745 35 C14 1.5580 -0.8015 3.1761 C.3 1 <0> 0.0980 36 H10 1.8516 -1.0955 2.1684 H 1 <0> 0.0929 37 O9 0.9957 0.5119 3.1446 O.3 1 <0> -0.3511 38 C15 0.5195 -1.7883 3.7134 C.3 1 <0> 0.0936 39 O10 -0.5777 -1.8687 2.8014 O.3 1 <0> -0.5437 40 O11 2.3949 -0.4732 5.4211 O.3 1 <0> -0.5495 41 O12 4.9166 0.2788 4.4640 O.3 1 <0> -0.5710 42 O13 4.0305 2.5586 2.9786 O.3 1 <0> -0.5572 43 O14 6.8693 1.6736 -6.7933 O.3 1 <0> -0.5372 44 O15 6.7808 -0.7451 -7.7588 O.3 1 <0> -0.5312 45 H11 4.7415 -4.6599 -9.5703 H 1 <0> 0.1685 46 H12 4.3117 -2.3003 -9.1213 H 1 <0> 0.1733 47 H13 3.0215 1.0936 -5.6331 H 1 <0> 0.0530 48 H14 3.9682 2.4908 -5.0676 H 1 <0> 0.0671 49 H15 0.9752 -2.7726 3.8211 H 1 <0> 0.0509 50 H16 0.1608 -1.4457 4.6840 H 1 <0> 0.0588 51 H17 -1.2759 -2.4775 3.0787 H 1 <0> 0.3691 52 H18 3.1256 -0.4579 6.0542 H 1 <0> 0.3765 53 H19 5.5966 0.9140 4.2012 H 1 <0> 0.3881 54 H20 3.6660 3.4516 2.9094 H 1 <0> 0.3877 55 H21 7.1827 1.9677 -7.6596 H 1 <0> 0.3743 56 H22 7.4281 -0.1837 -8.2070 H 1 <0> 0.3786 57 O16 0.8861 1.0897 -3.5775 O.3 1 <0> -1.1184 58 O17 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1015 @BOND 1 1 8 1 2 1 2 2 3 1 45 1 4 2 3 1 5 2 46 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 44 1 19 14 15 1 20 14 16 1 21 14 43 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 47 1 27 19 48 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 57 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 58 1 36 26 27 1 37 27 28 1 38 27 37 1 39 27 29 1 40 29 30 1 41 29 31 1 42 29 42 1 43 31 32 1 44 31 33 1 45 31 41 1 46 33 34 1 47 33 35 1 48 33 40 1 49 35 36 1 50 35 37 1 51 35 38 1 52 38 39 1 53 38 49 1 54 38 50 1 55 39 51 1 56 40 52 1 57 41 53 1 58 42 54 1 59 43 55 1 60 44 56 1 @MOLECULE ZINC30320690 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3065 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1932 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5252 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6908 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5026 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6588 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4304 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5544 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5292 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3032 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1268 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0359 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0891 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0508 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0933 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0894 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.1004 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3253 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1429 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7633 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2925 22 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.1014 23 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1069 24 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0889 25 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.2875 26 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.1033 27 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.0956 28 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -0.7672 29 C10 8.6435 3.2480 -8.8467 C.3 1 <0> 0.2781 30 H6 9.6770 2.9025 -8.8247 H 1 <0> 0.1042 31 C11 8.6170 4.7687 -9.0215 C.3 1 <0> 0.0995 32 H7 9.1448 5.0394 -9.9360 H 1 <0> 0.0740 33 C12 7.1621 5.2392 -9.1116 C.3 1 <0> 0.1237 34 H8 6.6472 5.0129 -8.1780 H 1 <0> 0.0798 35 C13 6.4716 4.5091 -10.2677 C.3 1 <0> 0.0752 36 H9 6.9560 4.7747 -11.2073 H 1 <0> 0.0566 37 C14 6.5809 2.9985 -10.0448 C.3 1 <0> -0.0045 38 H10 6.0613 2.7282 -9.1255 H 1 <0> 0.0734 39 O11 7.9583 2.6321 -9.9391 O.3 1 <0> -0.3399 40 C15 5.9553 2.2723 -11.2077 C.2 1 <0> 0.5134 41 O12 6.6457 1.5821 -11.9381 O.co2 1 <0> -0.6664 42 O13 4.7588 2.3750 -11.4181 O.co2 1 <0> -0.7016 43 O14 5.0945 4.8874 -10.3167 O.3 1 <0> -0.5716 44 O15 7.1292 6.6485 -9.3463 O.3 1 <0> -0.5638 45 O16 9.2524 5.3891 -7.9020 O.3 1 <0> -0.5463 46 O17 6.6472 2.7789 1.4397 O.3 1 <0> -0.5345 47 O18 4.2230 2.8660 2.2235 O.3 1 <0> -0.5447 48 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1718 49 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1802 50 H13 7.8078 1.3841 -1.0728 H 1 <0> 0.0756 51 H14 6.5681 0.1429 -1.3740 H 1 <0> 0.0634 52 H15 4.5947 4.4619 -11.0269 H 1 <0> 0.3943 53 H16 6.2370 7.0151 -9.4145 H 1 <0> 0.3731 54 H17 10.1769 5.1322 -7.7822 H 1 <0> 0.3783 55 H18 6.6849 2.6869 2.4016 H 1 <0> 0.3719 56 H19 4.7042 2.7287 3.0509 H 1 <0> 0.3805 @BOND 1 1 8 1 2 1 2 2 3 1 48 1 4 2 3 1 5 2 49 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 47 1 19 14 15 1 20 14 16 1 21 14 46 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 50 1 27 19 51 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 45 1 43 33 34 1 44 33 35 1 45 33 44 1 46 35 36 1 47 35 37 1 48 35 43 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 2 53 40 42 1 54 43 52 1 55 44 53 1 56 45 54 1 57 46 55 1 58 47 56 1 @MOLECULE ZINC33979229 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3158 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2076 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5136 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7144 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5501 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6584 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4254 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5556 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5317 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3076 11 H2 4.1725 1.8815 -0.9191 H 1 <0> 0.1187 12 C6 4.4256 1.7847 1.2427 C.3 1 <0> 0.0390 13 H3 5.1768 1.0273 1.0189 H 1 <0> 0.0928 14 C7 5.1009 3.1224 1.6191 C.3 1 <0> 0.0446 15 H4 6.1860 3.0264 1.5813 H 1 <0> 0.0894 16 C8 4.6068 4.1094 0.5383 C.3 1 <0> 0.0867 17 H5 5.3305 4.1760 -0.2741 H 1 <0> 0.1048 18 O3 3.3663 3.5441 0.0587 O.3 1 <0> -0.3423 19 C9 4.3650 5.4911 1.1493 C.3 1 <0> 0.1500 20 O4 4.0217 6.4158 0.1152 O.3 1 <0> -0.7687 21 P1 3.6993 7.9676 0.3981 P.3 1 <0> 2.2916 22 O5 2.5728 8.0761 1.4499 O.2 1 <0> -1.0992 23 O6 4.9693 8.6688 0.9295 O.3 1 <0> -1.1082 24 O7 3.2274 8.6755 -0.9687 O.3 1 <0> -1.0884 25 P2 2.4932 10.0666 -1.3121 P.3 1 <0> 2.2848 26 O8 1.3889 10.3380 -0.2663 O.2 1 <0> -1.0993 27 O9 3.5259 11.2154 -1.2807 O.3 1 <0> -1.0905 28 O10 1.8338 9.9777 -2.7782 O.3 1 <0> -0.7484 29 C10 1.0219 11.0159 -3.3306 C.3 1 <0> 0.2940 30 H6 0.5034 11.5385 -2.5268 H 1 <0> 0.0515 31 C11 -0.0047 10.4060 -4.2887 C.3 1 <0> 0.0979 32 H7 -0.6639 9.7355 -3.7375 H 1 <0> 0.0610 33 C12 -0.8308 11.5297 -4.9222 C.3 1 <0> 0.1161 34 H8 -1.3867 12.0556 -4.1460 H 1 <0> 0.0786 35 C13 0.1138 12.5075 -5.6278 C.3 1 <0> 0.0701 36 H9 -0.4608 13.3398 -6.0343 H 1 <0> 0.0572 37 C14 1.1358 13.0361 -4.6180 C.3 1 <0> -0.0038 38 H10 0.6188 13.5854 -3.8312 H 1 <0> 0.0538 39 O11 1.8481 11.9385 -4.0437 O.3 1 <0> -0.3345 40 C15 2.1052 13.9537 -5.3177 C.2 1 <0> 0.5101 41 O12 1.7125 15.0028 -5.7991 O.co2 1 <0> -0.7099 42 O13 3.2822 13.6469 -5.4023 O.co2 1 <0> -0.6529 43 O14 0.7936 11.8332 -6.6887 O.3 1 <0> -0.5254 44 O15 -1.7437 10.9750 -5.8714 O.3 1 <0> -0.5453 45 O16 0.6730 9.6746 -5.3123 O.3 1 <0> -0.5215 46 O17 4.6819 3.5469 2.9177 O.3 1 <0> -0.5239 47 O18 3.5668 1.3406 2.2951 O.3 1 <0> -0.5343 48 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1736 49 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1919 50 H13 3.5489 5.4321 1.8695 H 1 <0> 0.0729 51 H14 5.2705 5.8292 1.6531 H 1 <0> 0.0717 52 H15 1.4097 12.3937 -7.1799 H 1 <0> 0.3683 53 H16 -2.3002 11.6317 -6.3120 H 1 <0> 0.3646 54 H17 1.2196 8.9490 -4.9810 H 1 <0> 0.3725 55 H18 4.9153 2.9321 3.6267 H 1 <0> 0.3700 56 H19 4.0310 1.1154 3.1129 H 1 <0> 0.3773 @BOND 1 1 8 1 2 1 2 2 3 1 48 1 4 2 3 1 5 2 49 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 47 1 19 14 15 1 20 14 16 1 21 14 46 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 50 1 27 19 51 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 45 1 43 33 34 1 44 33 35 1 45 33 44 1 46 35 36 1 47 35 37 1 48 35 43 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 2 53 40 42 1 54 43 52 1 55 44 53 1 56 45 54 1 57 46 55 1 58 47 56 1 @MOLECULE ZINC33979230 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3101 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1976 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5255 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6945 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5167 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6599 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4283 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5546 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5304 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3097 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1324 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> 0.0304 13 H3 4.2882 0.7817 1.5734 H 1 <0> 0.0992 14 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0515 15 H4 6.5730 1.5192 1.3614 H 1 <0> 0.0918 16 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0934 17 H5 6.2158 0.6434 -0.7666 H 1 <0> 0.1118 18 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3338 19 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1361 20 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7664 21 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2931 22 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1014 23 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1094 24 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0887 25 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.2856 26 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1000 27 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.0907 28 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -0.7484 29 C10 6.3705 1.7166 -9.3520 C.3 1 <0> 0.2942 30 H6 6.4972 2.7686 -9.6077 H 1 <0> 0.0513 31 C11 4.9891 1.2425 -9.8111 C.3 1 <0> 0.0976 32 H7 4.2196 1.8607 -9.3488 H 1 <0> 0.0606 33 C12 4.8966 1.3645 -11.3352 C.3 1 <0> 0.1163 34 H8 4.9905 2.4114 -11.6236 H 1 <0> 0.0785 35 C13 6.0304 0.5542 -11.9710 C.3 1 <0> 0.0702 36 H9 6.0055 0.6801 -13.0535 H 1 <0> 0.0571 37 C14 7.3715 1.0549 -11.4285 C.3 1 <0> -0.0040 38 H10 7.5115 2.0981 -11.7116 H 1 <0> 0.0537 39 O11 7.3795 0.9427 -10.0039 O.3 1 <0> -0.3344 40 C15 8.4887 0.2236 -12.0046 C.2 1 <0> 0.5102 41 O12 8.7145 0.2520 -13.2023 O.co2 1 <0> -0.7101 42 O13 9.1667 -0.4774 -11.2729 O.co2 1 <0> -0.6526 43 O14 5.8691 -0.8283 -11.6473 O.3 1 <0> -0.5252 44 O15 3.6367 0.8574 -11.7798 O.3 1 <0> -0.5453 45 O16 4.8005 -0.1211 -9.4277 O.3 1 <0> -0.5217 46 O17 6.1543 3.5028 0.8880 O.3 1 <0> -0.5293 47 O18 4.0251 2.7071 2.3282 O.3 1 <0> -0.5461 48 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1717 49 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1815 50 H13 6.1480 3.5966 -1.5403 H 1 <0> 0.0664 51 H14 7.6330 2.6953 -1.1521 H 1 <0> 0.0663 52 H15 6.5538 -1.4016 -12.0182 H 1 <0> 0.3683 53 H16 3.5098 0.9037 -12.7373 H 1 <0> 0.3643 54 H17 4.8509 -0.2720 -8.4738 H 1 <0> 0.3730 55 H18 6.1088 3.8548 1.7875 H 1 <0> 0.3758 56 H19 4.5006 2.5565 3.1566 H 1 <0> 0.3834 @BOND 1 1 8 1 2 1 2 2 3 1 48 1 4 2 3 1 5 2 49 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 47 1 19 14 15 1 20 14 16 1 21 14 46 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 50 1 27 19 51 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 45 1 43 33 34 1 44 33 35 1 45 33 44 1 46 35 36 1 47 35 37 1 48 35 43 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 2 53 40 42 1 54 43 52 1 55 44 53 1 56 45 54 1 57 46 55 1 58 47 56 1 @MOLECULE ZINC33979231 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3099 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1953 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5297 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6945 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5128 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6608 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4260 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5540 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5287 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3116 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1178 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> 0.0334 13 H3 3.7751 1.6965 2.1205 H 1 <0> 0.0889 14 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0493 15 H4 6.3116 2.8605 0.9593 H 1 <0> 0.0936 16 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0869 17 H5 5.2100 4.4516 -0.2711 H 1 <0> 0.1055 18 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3417 19 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1465 20 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7681 21 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2916 22 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.1000 23 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1080 24 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0884 25 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.2846 26 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.0994 27 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.0904 28 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -0.7484 29 C10 -0.2375 11.0664 -1.4692 C.3 1 <0> 0.2941 30 H6 -0.7074 11.3554 -0.5291 H 1 <0> 0.0514 31 C11 -1.2990 10.5063 -2.4195 C.3 1 <0> 0.0980 32 H7 -1.8004 9.6610 -1.9481 H 1 <0> 0.0609 33 C12 -2.3241 11.6014 -2.7299 C.3 1 <0> 0.1161 34 H8 -2.8347 11.8935 -1.8122 H 1 <0> 0.0786 35 C13 -1.5971 12.8136 -3.3200 C.3 1 <0> 0.0701 36 H9 -2.3117 13.6184 -3.4925 H 1 <0> 0.0572 37 C14 -0.5241 13.2846 -2.3348 C.3 1 <0> -0.0038 38 H10 -0.9978 13.6028 -1.4061 H 1 <0> 0.0538 39 O11 0.3783 12.2098 -2.0654 O.3 1 <0> -0.3345 40 C15 0.2352 14.4405 -2.9335 C.2 1 <0> 0.5101 41 O12 -0.3350 15.4953 -3.1546 O.co2 1 <0> -0.7099 42 O13 1.4196 14.3210 -3.1968 O.co2 1 <0> -0.6527 43 O14 -0.9833 12.4466 -4.5571 O.3 1 <0> -0.5253 44 O15 -3.2790 11.1091 -3.6722 O.3 1 <0> -0.5453 45 O16 -0.6758 10.0765 -3.6315 O.3 1 <0> -0.5215 46 O17 5.4391 3.4472 2.7516 O.3 1 <0> -0.5349 47 O18 5.2144 0.6224 1.0663 O.3 1 <0> -0.5235 48 H11 -0.9555 1.9460 0.0261 H 1 <0> 0.1756 49 H12 1.1584 3.1644 0.0076 H 1 <0> 0.1945 50 H13 3.5619 5.0287 2.2345 H 1 <0> 0.0655 51 H14 5.1840 5.6939 1.9269 H 1 <0> 0.0766 52 H15 -0.5040 13.1678 -4.9876 H 1 <0> 0.3684 53 H16 -3.9596 11.7518 -3.9147 H 1 <0> 0.3646 54 H17 -0.0108 9.3855 -3.5082 H 1 <0> 0.3725 55 H18 5.8440 2.7789 3.3212 H 1 <0> 0.3758 56 H19 5.7472 0.3800 1.8360 H 1 <0> 0.3745 @BOND 1 1 8 1 2 1 2 2 3 1 48 1 4 2 3 1 5 2 49 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 47 1 19 14 15 1 20 14 16 1 21 14 46 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 50 1 27 19 51 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 45 1 43 33 34 1 44 33 35 1 45 33 44 1 46 35 36 1 47 35 37 1 48 35 43 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 2 53 40 42 1 54 43 52 1 55 44 53 1 56 45 54 1 57 46 55 1 58 47 56 1 @MOLECULE ZINC33979232 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0788 -0.5023 -0.6168 C.2 1 <0> -0.3064 2 C2 2.2495 0.1705 -0.6244 C.2 1 <0> 0.1888 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5255 4 C3 1.2603 1.9279 0.5965 C.2 1 <0> 0.7146 5 O1 1.3571 3.0141 1.1343 O.2 1 <0> -0.5518 6 N2 0.0812 1.2792 0.6188 N.am 1 <0> -0.6594 7 H1 -0.6826 1.6806 1.0620 H 1 <0> 0.4245 8 C4 -0.0425 0.0738 0.0275 C.2 1 <0> 0.5556 9 O2 -1.1090 -0.5139 0.0472 O.2 1 <0> -0.5295 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3021 11 H2 3.4209 3.1806 -0.2039 H 1 <0> 0.1438 12 C6 4.3213 1.9395 1.3304 C.3 1 <0> 0.0418 13 H3 4.5353 2.9080 1.7823 H 1 <0> 0.0951 14 C7 5.6366 1.2090 0.9659 C.3 1 <0> 0.0475 15 H4 5.8677 0.4354 1.6981 H 1 <0> 0.0933 16 C8 5.2903 0.5833 -0.4092 C.3 1 <0> 0.0697 17 H5 4.7320 -0.3438 -0.2794 H 1 <0> 0.1019 18 O3 4.4657 1.5909 -1.0413 O.3 1 <0> -0.3228 19 C9 6.5614 0.3354 -1.2238 C.3 1 <0> 0.1466 20 O4 6.2261 -0.3463 -2.4342 O.3 1 <0> -0.7687 21 P1 7.3222 -0.7690 -3.5351 P.3 1 <0> 2.2914 22 O5 8.1282 0.4773 -3.9642 O.2 1 <0> -1.0988 23 O6 8.2806 -1.8193 -2.9307 O.3 1 <0> -1.1070 24 O7 6.5795 -1.3958 -4.8187 O.3 1 <0> -1.0881 25 P2 7.0358 -1.7159 -6.3291 P.3 1 <0> 2.2850 26 O8 7.9335 -0.5712 -6.8495 O.2 1 <0> -1.0996 27 O9 7.8255 -3.0435 -6.3582 O.3 1 <0> -1.0901 28 O10 5.7336 -1.8455 -7.2671 O.3 1 <0> -0.7484 29 C10 5.8089 -2.0236 -8.6829 C.3 1 <0> 0.2943 30 H6 6.7123 -1.5458 -9.0619 H 1 <0> 0.0512 31 C11 4.5812 -1.3905 -9.3431 C.3 1 <0> 0.0978 32 H7 4.5760 -0.3178 -9.1496 H 1 <0> 0.0606 33 C12 4.6389 -1.6379 -10.8537 C.3 1 <0> 0.1161 34 H8 5.5183 -1.1468 -11.2702 H 1 <0> 0.0784 35 C13 4.7243 -3.1456 -11.1101 C.3 1 <0> 0.0701 36 H9 4.8214 -3.3281 -12.1804 H 1 <0> 0.0571 37 C14 5.9464 -3.7109 -10.3817 C.3 1 <0> -0.0038 38 H10 6.8517 -3.2553 -10.7831 H 1 <0> 0.0536 39 O11 5.8448 -3.4195 -8.9864 O.3 1 <0> -0.3343 40 C15 6.0042 -5.2035 -10.5808 C.2 1 <0> 0.5101 41 O12 6.1837 -5.6634 -11.6957 O.co2 1 <0> -0.7100 42 O13 5.8715 -5.9513 -9.6271 O.co2 1 <0> -0.6525 43 O14 3.5405 -3.7807 -10.6230 O.3 1 <0> -0.5252 44 O15 3.4613 -1.1124 -11.4694 O.3 1 <0> -0.5453 45 O16 3.3942 -1.9782 -8.8067 O.3 1 <0> -0.5213 46 O17 6.7184 2.1352 0.8476 O.3 1 <0> -0.5311 47 O18 3.5306 1.1408 2.2131 O.3 1 <0> -0.5446 48 H11 0.9978 -1.4649 -1.0996 H 1 <0> 0.1742 49 H12 3.1157 -0.2534 -1.1107 H 1 <0> 0.1861 50 H13 7.0319 1.2892 -1.4624 H 1 <0> 0.0762 51 H14 7.2522 -0.2752 -0.6424 H 1 <0> 0.0711 52 H15 3.5264 -4.7388 -10.7526 H 1 <0> 0.3684 53 H16 3.4309 -1.2344 -12.4282 H 1 <0> 0.3645 54 H17 3.2953 -1.8632 -7.8517 H 1 <0> 0.3727 55 H18 6.9134 2.6183 1.6622 H 1 <0> 0.3764 56 H19 3.9349 0.9940 3.0791 H 1 <0> 0.3838 @BOND 1 1 8 1 2 1 2 2 3 1 48 1 4 2 3 1 5 2 49 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 47 1 19 14 15 1 20 14 16 1 21 14 46 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 50 1 27 19 51 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 1 38 29 39 1 39 29 31 1 40 31 32 1 41 31 33 1 42 31 45 1 43 33 34 1 44 33 35 1 45 33 44 1 46 35 36 1 47 35 37 1 48 35 43 1 49 37 38 1 50 37 39 1 51 37 40 1 52 40 41 2 53 40 42 1 54 43 52 1 55 44 53 1 56 45 54 1 57 46 55 1 58 47 56 1 @MOLECULE ZINC15634248 60 62 0 0 0 SMALL USER_CHARGES [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 -5.4515 4.2869 3.5624 C.3 1 <0> -0.0786 2 C2 -4.8354 3.1200 2.8344 C.2 1 <0> -0.2743 3 C3 -3.7182 3.2877 2.0949 C.2 1 <0> 0.1801 4 N1 -3.1752 2.2187 1.4355 N.am 1 <0> -0.5262 5 C4 -3.7379 1.0000 1.5259 C.2 1 <0> 0.6897 6 O1 -3.2363 0.0629 0.9355 O.2 1 <0> -0.4993 7 N2 -4.8486 0.8035 2.2605 N.am 1 <0> -0.6627 8 H1 -5.2536 -0.1091 2.3167 H 1 <0> 0.4375 9 C5 -5.4173 1.8323 2.9209 C.2 1 <0> 0.5587 10 O2 -6.4220 1.6554 3.5861 O.2 1 <0> -0.5246 11 C6 -1.9664 2.4018 0.6283 C.3 1 <0> 0.2952 12 H2 -1.7156 3.4601 0.5565 H 1 <0> 0.1159 13 C7 -0.7881 1.6100 1.2374 C.3 1 <0> -0.1890 14 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0807 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0876 16 C9 -0.8112 1.6230 -1.2004 C.3 1 <0> 0.0898 17 H4 -0.3828 2.5619 -1.5512 H 1 <0> 0.0958 18 O3 -2.1485 1.8377 -0.6887 O.3 1 <0> -0.3357 19 C10 -0.8291 0.5898 -2.3287 C.3 1 <0> 0.1428 20 O4 -1.4706 1.1491 -3.4766 O.3 1 <0> -0.7668 21 P1 -1.6667 0.3384 -4.8537 P.3 1 <0> 2.3031 22 O5 -2.3692 -0.9353 -4.5806 O.2 1 <0> -1.0943 23 O6 -2.5385 1.2232 -5.8780 O.3 1 <0> -1.0919 24 P2 -3.4084 0.8831 -7.1893 P.3 1 <0> 2.2929 25 O7 -2.7023 -0.1345 -7.9995 O.2 1 <0> -1.0944 26 O8 -3.6078 2.2208 -8.0629 O.3 1 <0> -0.7638 27 C11 -4.2484 2.2279 -9.3402 C.3 1 <0> 0.2833 28 H5 -4.0854 1.2699 -9.8339 H 1 <0> 0.1104 29 C12 -3.6623 3.3515 -10.1991 C.3 1 <0> 0.0563 30 H6 -4.1217 3.3320 -11.1873 H 1 <0> 0.0783 31 C13 -3.9481 4.6985 -9.5282 C.3 1 <0> 0.0831 32 H7 -3.4475 4.7375 -8.5607 H 1 <0> 0.0890 33 C14 -5.4596 4.8469 -9.3294 C.3 1 <0> 0.0999 34 H8 -5.9554 4.8577 -10.3001 H 1 <0> 0.0692 35 C15 -5.9764 3.6656 -8.5041 C.3 1 <0> 0.0957 36 H9 -5.5105 3.6789 -7.5188 H 1 <0> 0.0890 37 O9 -5.6507 2.4432 -9.1688 O.3 1 <0> -0.3554 38 C16 -7.4949 3.7749 -8.3520 C.3 1 <0> 0.0947 39 O10 -7.9628 2.7381 -7.4870 O.3 1 <0> -0.5430 40 O11 -5.7342 6.0679 -8.6395 O.3 1 <0> -0.5525 41 O12 -3.4689 5.7577 -10.3593 O.3 1 <0> -0.5715 42 O13 -2.2503 3.1701 -10.3239 O.3 1 <0> -0.5520 43 O14 1.3192 1.6034 -0.0019 O.3 1 <0> -0.5519 44 H10 -6.3369 3.9516 4.1025 H 1 <0> 0.0780 45 H11 -4.7292 4.6973 4.2679 H 1 <0> 0.0659 46 H12 -5.7341 5.0556 2.8431 H 1 <0> 0.0683 47 H13 -3.2578 4.2618 2.0207 H 1 <0> 0.1769 48 H14 -1.1566 0.7792 1.8392 H 1 <0> 0.0926 49 H15 -0.1562 2.2659 1.8363 H 1 <0> 0.0941 50 H16 0.1937 0.3121 -2.5833 H 1 <0> 0.0725 51 H17 -1.3753 -0.2952 -2.0024 H 1 <0> 0.0661 52 H18 -7.7484 4.7455 -7.9259 H 1 <0> 0.0636 53 H19 -7.9662 3.6728 -9.3295 H 1 <0> 0.0461 54 H20 -8.9192 2.7462 -7.3449 H 1 <0> 0.3691 55 H21 -5.4332 6.8596 -9.1061 H 1 <0> 0.3823 56 H22 -2.5172 5.7259 -10.5273 H 1 <0> 0.3885 57 H23 -1.9962 2.3336 -10.7370 H 1 <0> 0.3898 58 H24 1.8564 1.3214 0.7511 H 1 <0> 0.3783 59 O15 -0.2267 0.0284 -5.5036 O.3 1 <0> -1.1208 60 O16 -4.8470 0.3124 -6.7458 O.3 1 <0> -1.1024 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 47 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 48 1 21 13 49 1 22 14 15 1 23 14 16 1 24 14 43 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 50 1 30 19 51 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 59 1 35 23 24 1 36 24 25 2 37 24 26 1 38 24 60 1 39 26 27 1 40 27 28 1 41 27 37 1 42 27 29 1 43 29 30 1 44 29 31 1 45 29 42 1 46 31 32 1 47 31 33 1 48 31 41 1 49 33 34 1 50 33 35 1 51 33 40 1 52 35 36 1 53 35 37 1 54 35 38 1 55 38 39 1 56 38 52 1 57 38 53 1 58 39 54 1 59 40 55 1 60 41 56 1 61 42 57 1 62 43 58 1 @MOLECULE ZINC24637884 60 62 0 0 0 SMALL USER_CHARGES [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 4.8456 0.2692 0.2038 C.3 1 <0> -0.0714 2 C2 3.6739 1.2103 0.0916 C.2 1 <0> -0.2774 3 C3 2.4103 0.7345 0.1067 C.2 1 <0> 0.1798 4 N1 1.3581 1.6025 -0.0023 N.am 1 <0> -0.5336 5 C4 1.5705 2.9263 -0.1133 C.2 1 <0> 0.6904 6 O1 0.6209 3.6802 -0.2044 O.2 1 <0> -0.5074 7 N2 2.8194 3.4281 -0.1255 N.am 1 <0> -0.6738 8 H1 2.9753 4.5131 -0.2171 H 1 <0> 0.4590 9 C5 3.8832 2.6055 -0.0258 C.2 1 <0> 0.5595 10 O2 5.0135 3.0587 -0.0363 O.2 1 <0> -0.5286 11 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2943 12 H2 0.0490 -0.0104 -0.0591 H 1 <0> 0.1159 13 C7 -0.7544 1.5929 1.2600 C.3 1 <0> -0.1374 14 C8 -1.9753 2.3580 0.6938 C.3 1 <0> 0.1088 15 H3 -1.9230 3.4552 0.7516 H 1 <0> 0.0877 16 C9 -2.1016 1.7597 -0.7304 C.3 1 <0> 0.0521 17 H4 -2.6445 0.8045 -0.7841 H 1 <0> 0.0989 18 O3 -0.7267 1.5713 -1.1413 O.3 1 <0> -0.3434 19 C10 -2.8127 2.7398 -1.6655 C.3 1 <0> 0.1338 20 O4 -3.0196 2.1206 -2.9366 O.3 1 <0> -0.7668 21 P1 -3.7432 2.8650 -4.1672 P.3 1 <0> 2.2941 22 O5 -5.0723 3.3529 -3.7361 O.2 1 <0> -1.0898 23 O6 -2.8429 4.1114 -4.6448 O.3 1 <0> -1.1174 24 O7 -3.9212 1.8322 -5.3894 O.3 1 <0> -1.0916 25 P2 -4.8019 1.8354 -6.7372 P.3 1 <0> 2.2865 26 O8 -6.1436 2.3895 -6.4485 O.2 1 <0> -1.0859 27 O9 -4.0750 2.7426 -7.8510 O.3 1 <0> -1.1027 28 O10 -4.9500 0.3288 -7.2852 O.3 1 <0> -0.7668 29 C11 -5.7623 -0.0140 -8.4097 C.3 1 <0> 0.3217 30 H5 -6.5609 0.7388 -8.4833 H 1 <0> 0.1210 31 C12 -6.2904 -1.4411 -8.2420 C.3 1 <0> 0.1167 32 H6 -7.0046 -1.7017 -9.0370 H 1 <0> 0.0739 33 C13 -5.1079 -2.4142 -8.2088 C.3 1 <0> 0.1010 34 H7 -4.4901 -2.2689 -7.3103 H 1 <0> 0.0823 35 C14 -4.2859 -2.2455 -9.4903 C.3 1 <0> 0.0733 36 H8 -4.8526 -2.5657 -10.3771 H 1 <0> 0.0650 37 C15 -3.8352 -0.7873 -9.6098 C.3 1 <0> 0.0512 38 H9 -3.2298 -0.4835 -8.7431 H 1 <0> 0.0922 39 O11 -4.9813 0.0662 -9.6038 O.3 1 <0> -0.3605 40 C16 -3.0643 -0.5971 -10.9176 C.3 1 <0> 0.0995 41 O12 -2.5453 0.7330 -10.9756 O.3 1 <0> -0.5639 42 O13 -3.1394 -3.0970 -9.4393 O.3 1 <0> -0.5931 43 O14 -5.5945 -3.7553 -8.1261 O.3 1 <0> -0.5990 44 O15 -7.0233 -1.5384 -7.0191 O.3 1 <0> -0.5639 45 O16 -3.1477 2.0904 1.4659 O.3 1 <0> -0.6066 46 H10 4.4790 -0.7647 0.2855 H 1 <0> 0.0666 47 H11 5.4340 0.5213 1.0983 H 1 <0> 0.0672 48 H12 5.4790 0.3641 -0.6905 H 1 <0> 0.0697 49 H13 2.2311 -0.3264 0.1998 H 1 <0> 0.1752 50 H14 -1.0556 0.7357 1.8800 H 1 <0> 0.1007 51 H15 -0.0887 2.2490 1.8400 H 1 <0> 0.0888 52 H16 -3.7839 3.0209 -1.2322 H 1 <0> 0.0676 53 H17 -2.1936 3.6401 -1.7927 H 1 <0> 0.0652 54 H18 -2.2337 -1.3170 -10.9616 H 1 <0> 0.0465 55 H19 -3.7401 -0.7644 -11.7693 H 1 <0> 0.0449 56 H20 -1.9588 1.0570 -11.8480 H 1 <0> 0.3963 57 H21 -2.4274 -3.1115 -10.2776 H 1 <0> 0.4020 58 H22 -4.8862 -4.5962 -8.0919 H 1 <0> 0.4074 59 H23 -7.4808 -2.4950 -6.7267 H 1 <0> 0.4020 60 H24 -4.1046 2.5595 1.1935 H 1 <0> 0.4220 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 49 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 50 1 21 13 51 1 22 14 15 1 23 14 16 1 24 14 45 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 52 1 30 19 53 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 1 41 29 39 1 42 29 31 1 43 31 32 1 44 31 33 1 45 31 44 1 46 33 34 1 47 33 35 1 48 33 43 1 49 35 36 1 50 35 37 1 51 35 42 1 52 37 38 1 53 37 39 1 54 37 40 1 55 40 41 1 56 40 54 1 57 40 55 1 58 41 56 1 59 42 57 1 60 43 58 1 61 44 59 1 62 45 60 1 @MOLECULE ZINC30320865 60 62 0 0 0 SMALL USER_CHARGES [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl] hydrogen phosphate @ATOM 1 C1 4.8456 0.2692 0.2038 C.3 1 <0> -0.0714 2 C2 3.6739 1.2103 0.0916 C.2 1 <0> -0.2775 3 C3 2.4103 0.7345 0.1067 C.2 1 <0> 0.1797 4 N1 1.3581 1.6025 -0.0023 N.am 1 <0> -0.5337 5 C4 1.5705 2.9263 -0.1133 C.2 1 <0> 0.6903 6 O1 0.6209 3.6802 -0.2044 O.2 1 <0> -0.5074 7 N2 2.8194 3.4281 -0.1255 N.am 1 <0> -0.6739 8 H1 2.9753 4.5131 -0.2171 H 1 <0> 0.4590 9 C5 3.8832 2.6055 -0.0258 C.2 1 <0> 0.5596 10 O2 5.0135 3.0587 -0.0363 O.2 1 <0> -0.5285 11 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2944 12 H2 0.0490 -0.0104 -0.0591 H 1 <0> 0.1159 13 C7 -0.7544 1.5929 1.2600 C.3 1 <0> -0.1373 14 C8 -1.9753 2.3580 0.6938 C.3 1 <0> 0.1089 15 H3 -1.9230 3.4552 0.7516 H 1 <0> 0.0877 16 C9 -2.1016 1.7597 -0.7304 C.3 1 <0> 0.0520 17 H4 -2.6445 0.8045 -0.7841 H 1 <0> 0.0996 18 O3 -0.7267 1.5713 -1.1413 O.3 1 <0> -0.3444 19 C10 -2.8127 2.7398 -1.6655 C.3 1 <0> 0.1340 20 O4 -3.0196 2.1206 -2.9366 O.3 1 <0> -0.7671 21 P1 -3.7432 2.8650 -4.1672 P.3 1 <0> 2.2938 22 O5 -3.0483 4.1409 -4.4494 O.2 1 <0> -1.0871 23 O6 -5.2788 3.1630 -3.7862 O.3 1 <0> -1.1190 24 O7 -3.6870 1.9234 -5.4720 O.3 1 <0> -1.0920 25 P2 -3.8349 2.1922 -7.0524 P.3 1 <0> 2.2875 26 O8 -3.0425 3.3850 -7.4263 O.2 1 <0> -1.0752 27 O9 -5.3842 2.4430 -7.4115 O.3 1 <0> -1.1144 28 O10 -3.2955 0.9126 -7.8673 O.3 1 <0> -0.7668 29 C11 -3.1967 0.8826 -9.2925 C.3 1 <0> 0.3242 30 H5 -3.9445 1.5839 -9.6912 H 1 <0> 0.1187 31 C12 -3.3897 -0.5532 -9.7875 C.3 1 <0> 0.1166 32 H6 -3.4250 -0.5986 -10.8860 H 1 <0> 0.0738 33 C13 -2.2696 -1.4337 -9.2253 C.3 1 <0> 0.1011 34 H7 -2.3444 -1.5337 -8.1324 H 1 <0> 0.0824 35 C14 -0.9170 -0.8507 -9.6459 C.3 1 <0> 0.0734 36 H8 -0.7705 -0.9183 -10.7340 H 1 <0> 0.0655 37 C15 -0.8194 0.5965 -9.1563 C.3 1 <0> 0.0507 38 H9 -0.9203 0.6564 -8.0626 H 1 <0> 0.0897 39 O11 -1.9075 1.3531 -9.6909 O.3 1 <0> -0.3604 40 C16 0.5039 1.2054 -9.6242 C.3 1 <0> 0.0993 41 O12 0.6472 2.5155 -9.0719 O.3 1 <0> -0.5665 42 O13 0.1376 -1.6225 -9.0677 O.3 1 <0> -0.5931 43 O14 -2.3996 -2.7601 -9.7411 O.3 1 <0> -0.5986 44 O15 -4.6545 -1.0463 -9.3410 O.3 1 <0> -0.5618 45 O16 -3.1477 2.0904 1.4659 O.3 1 <0> -0.6065 46 H10 4.4790 -0.7647 0.2855 H 1 <0> 0.0667 47 H11 5.4340 0.5213 1.0983 H 1 <0> 0.0673 48 H12 5.4790 0.3641 -0.6905 H 1 <0> 0.0697 49 H13 2.2311 -0.3264 0.1998 H 1 <0> 0.1752 50 H14 -1.0556 0.7357 1.8800 H 1 <0> 0.1008 51 H15 -0.0887 2.2490 1.8400 H 1 <0> 0.0887 52 H16 -3.7839 3.0209 -1.2322 H 1 <0> 0.0667 53 H17 -2.1936 3.6401 -1.7927 H 1 <0> 0.0662 54 H18 1.3381 0.5723 -9.2876 H 1 <0> 0.0468 55 H19 0.5109 1.2677 -10.7224 H 1 <0> 0.0460 56 H20 1.5425 3.1130 -9.2986 H 1 <0> 0.3978 57 H21 1.1863 -1.3518 -9.2598 H 1 <0> 0.4018 58 H22 -1.6796 -3.5378 -9.4465 H 1 <0> 0.4074 59 H23 -4.9698 -2.0675 -9.6015 H 1 <0> 0.4016 60 H24 -4.1046 2.5595 1.1935 H 1 <0> 0.4222 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 49 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 50 1 21 13 51 1 22 14 15 1 23 14 16 1 24 14 45 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 52 1 30 19 53 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 1 41 29 39 1 42 29 31 1 43 31 32 1 44 31 33 1 45 31 44 1 46 33 34 1 47 33 35 1 48 33 43 1 49 35 36 1 50 35 37 1 51 35 42 1 52 37 38 1 53 37 39 1 54 37 40 1 55 40 41 1 56 40 54 1 57 40 55 1 58 41 56 1 59 42 57 1 60 43 58 1 61 44 59 1 62 45 60 1 @MOLECULE ZINC08216406 60 62 0 0 0 SMALL USER_CHARGES [3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-2-yl]methoxy-[hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl]oxy-phosphinic acid @ATOM 1 C1 2.5226 1.2262 -0.0144 C.3 1 <0> -0.0787 2 C2 1.1980 1.9446 0.0011 C.2 1 <0> -0.2757 3 C3 1.1515 3.2940 0.0083 C.2 1 <0> 0.1808 4 N1 -0.0598 3.9303 0.0228 N.am 1 <0> -0.5290 5 C4 -1.2048 3.2240 0.0304 C.2 1 <0> 0.6910 6 O1 -2.2703 3.8097 0.0437 O.2 1 <0> -0.5050 7 N2 -1.1876 1.8782 0.0178 N.am 1 <0> -0.6628 8 H1 -2.0483 1.3692 0.0152 H 1 <0> 0.4370 9 C5 -0.0144 1.2136 0.0087 C.2 1 <0> 0.5586 10 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5248 11 C6 -0.1103 5.3944 0.0306 C.3 1 <0> 0.2967 12 H2 0.8973 5.7994 0.1251 H 1 <0> 0.1173 13 C7 -0.7596 5.9033 -1.2709 C.3 1 <0> -0.1894 14 C8 -1.9805 6.7247 -0.7899 C.3 1 <0> 0.0809 15 H3 -2.8916 6.1278 -0.8312 H 1 <0> 0.0936 16 C9 -1.5966 7.0487 0.6764 C.3 1 <0> 0.0931 17 H4 -0.9207 7.9028 0.7164 H 1 <0> 0.0948 18 O3 -0.9245 5.8496 1.1243 O.3 1 <0> -0.3387 19 C10 -2.8484 7.3146 1.5149 C.3 1 <0> 0.1432 20 O4 -2.4635 7.7235 2.8289 O.3 1 <0> -0.7681 21 P1 -3.5277 8.0867 3.9812 P.3 1 <0> 2.2997 22 O5 -4.4507 9.1333 3.4882 O.2 1 <0> -1.0953 23 O6 -2.7473 8.6284 5.2810 O.3 1 <0> -1.0927 24 P2 -3.1998 9.4193 6.6084 P.3 1 <0> 2.2923 25 O7 -4.4346 8.8088 7.1496 O.2 1 <0> -1.0794 26 O8 -2.0298 9.3310 7.7108 O.3 1 <0> -0.7641 27 C11 -2.1691 9.8459 9.0365 C.3 1 <0> 0.2857 28 H5 -2.8495 10.6974 9.0262 H 1 <0> 0.1076 29 C12 -0.8004 10.2920 9.5575 C.3 1 <0> 0.0567 30 H6 -0.9120 10.7220 10.5529 H 1 <0> 0.0785 31 C13 0.1316 9.0783 9.6257 C.3 1 <0> 0.0830 32 H7 0.2829 8.6779 8.6233 H 1 <0> 0.0890 33 C14 -0.5077 8.0068 10.5144 C.3 1 <0> 0.1002 34 H8 -0.6133 8.3906 11.5291 H 1 <0> 0.0694 35 C15 -1.8877 7.6490 9.9565 C.3 1 <0> 0.0939 36 H9 -1.7779 7.2274 8.9573 H 1 <0> 0.0893 37 O9 -2.6935 8.8273 9.8907 O.3 1 <0> -0.3547 38 C16 -2.5579 6.6229 10.8723 C.3 1 <0> 0.0947 39 O10 -3.7947 6.2030 10.2926 O.3 1 <0> -0.5435 40 O11 0.3187 6.8410 10.5284 O.3 1 <0> -0.5515 41 O12 1.3887 9.4714 10.1801 O.3 1 <0> -0.5710 42 O13 -0.2481 11.2690 8.6730 O.3 1 <0> -0.5525 43 O14 -2.1233 7.9224 -1.5562 O.3 1 <0> -0.5480 44 H10 2.3521 0.1497 -0.0179 H 1 <0> 0.0777 45 H11 3.0788 1.5089 -0.9082 H 1 <0> 0.0659 46 H12 3.0951 1.5005 0.8717 H 1 <0> 0.0680 47 H13 2.0661 3.8684 0.0030 H 1 <0> 0.1768 48 H14 -0.0651 6.5385 -1.8208 H 1 <0> 0.0989 49 H15 -1.0829 5.0656 -1.8889 H 1 <0> 0.0865 50 H16 -3.4383 8.1029 1.0473 H 1 <0> 0.0755 51 H17 -3.4439 6.4038 1.5776 H 1 <0> 0.0639 52 H18 -1.9021 5.7607 10.9933 H 1 <0> 0.0642 53 H19 -2.7479 7.0744 11.8461 H 1 <0> 0.0461 54 H20 -4.2752 5.5508 10.8206 H 1 <0> 0.3705 55 H21 1.2099 6.9948 10.8708 H 1 <0> 0.3819 56 H22 1.8500 10.1491 9.6672 H 1 <0> 0.3877 57 H23 -0.7898 12.0644 8.5780 H 1 <0> 0.3893 58 H24 -2.2750 7.7703 -2.4991 H 1 <0> 0.3779 59 O15 -4.3682 6.7697 4.3700 O.3 1 <0> -1.1158 60 O16 -3.4791 10.9626 6.2446 O.3 1 <0> -1.1171 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 47 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 48 1 21 13 49 1 22 14 15 1 23 14 16 1 24 14 43 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 50 1 30 19 51 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 59 1 35 23 24 1 36 24 25 2 37 24 26 1 38 24 60 1 39 26 27 1 40 27 28 1 41 27 37 1 42 27 29 1 43 29 30 1 44 29 31 1 45 29 42 1 46 31 32 1 47 31 33 1 48 31 41 1 49 33 34 1 50 33 35 1 51 33 40 1 52 35 36 1 53 35 37 1 54 35 38 1 55 38 39 1 56 38 52 1 57 38 53 1 58 39 54 1 59 40 55 1 60 41 56 1 61 42 57 1 62 43 58 1 @MOLECULE ZINC77319971 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5386 1.3265 -0.0156 C.3 1 <0> -0.0564 2 N1 0.0207 -0.0467 0.0478 N.4 1 <0> -0.2677 3 C2 0.5070 -0.6975 1.2717 C.3 1 <0> -0.0455 4 C3 -1.4480 -0.0161 0.0600 C.3 1 <0> -0.0409 5 C4 0.4850 -0.7998 -1.1249 C.3 1 <0> -0.0077 6 C5 2.0115 -0.7312 -1.2034 C.3 1 <0> 0.0967 7 O1 2.5777 -1.4543 -0.1086 O.3 1 <0> -0.7704 8 P1 4.1648 -1.5923 0.1240 P.3 1 <0> 2.2712 9 O2 4.8232 -2.1719 -1.1478 O.2 1 <0> -1.0831 10 O3 4.7640 -0.2005 0.4255 O.3 1 <0> -1.0925 11 O4 4.4414 -2.5765 1.3677 O.3 1 <0> -1.0885 12 P2 5.7423 -3.3544 1.9106 P.3 1 <0> 2.2859 13 O5 6.5452 -3.9125 0.7144 O.2 1 <0> -1.0927 14 O6 6.6285 -2.3770 2.7146 O.3 1 <0> -1.1022 15 O7 5.2831 -4.5691 2.8622 O.3 1 <0> -0.7718 16 C6 6.2012 -5.5132 3.4170 C.3 1 <0> 0.1506 17 C7 5.4364 -6.5289 4.2680 C.3 1 <0> 0.0853 18 H1 4.8318 -6.0169 5.0166 H 1 <0> 0.1007 19 C8 6.4183 -7.5086 4.9480 C.3 1 <0> 0.0453 20 H2 6.6095 -7.2048 5.9772 H 1 <0> 0.0916 21 C9 5.6800 -8.8654 4.9123 C.3 1 <0> 0.0333 22 H3 5.5062 -9.2324 5.9238 H 1 <0> 0.0918 23 C10 4.3393 -8.5449 4.2149 C.3 1 <0> 0.2972 24 H4 3.5651 -8.3436 4.9553 H 1 <0> 0.1351 25 O8 4.6028 -7.3598 3.4309 O.3 1 <0> -0.3461 26 N2 3.9376 -9.6550 3.3473 N.am 1 <0> -0.5135 27 C11 4.7030 -9.9762 2.2596 C.2 1 <0> 0.2287 28 C12 4.3329 -10.9996 1.4603 C.2 1 <0> -0.3200 29 C13 3.1545 -11.7218 1.7669 C.2 1 <0> 0.5540 30 O9 2.8007 -12.6490 1.0611 O.2 1 <0> -0.5253 31 N3 2.4278 -11.3739 2.8481 N.am 1 <0> -0.6589 32 H5 1.6192 -11.8639 3.0647 H 1 <0> 0.4280 33 C14 2.8226 -10.3525 3.6308 C.2 1 <0> 0.7052 34 O10 2.1599 -10.0532 4.6053 O.2 1 <0> -0.5490 35 O11 6.4253 -9.8213 4.1554 O.3 1 <0> -0.5383 36 O12 7.6418 -7.5818 4.2133 O.3 1 <0> -0.5258 37 H6 1.6283 1.3037 -0.0246 H 1 <0> 0.1349 38 H7 0.1777 1.8093 -0.9237 H 1 <0> 0.1173 39 H8 0.1941 1.8853 0.8546 H 1 <0> 0.1181 40 H9 0.0212 -0.2501 2.1388 H 1 <0> 0.1067 41 H10 0.2749 -1.7619 1.2341 H 1 <0> 0.1191 42 H11 1.5859 -0.5635 1.3503 H 1 <0> 0.1429 43 H12 -1.8088 0.4668 -0.8481 H 1 <0> 0.1146 44 H13 -1.8323 -1.0350 0.1070 H 1 <0> 0.1159 45 H14 -1.7925 0.5427 0.9301 H 1 <0> 0.1152 46 H15 0.1722 -1.8402 -1.0358 H 1 <0> 0.1332 47 H16 0.0549 -0.3671 -2.0282 H 1 <0> 0.1335 48 H17 2.3472 -1.1717 -2.1422 H 1 <0> 0.1021 49 H18 2.3313 0.3097 -1.1556 H 1 <0> 0.0772 50 H19 6.7203 -6.0319 2.6110 H 1 <0> 0.0756 51 H20 6.9274 -4.9909 4.0398 H 1 <0> 0.0725 52 H21 5.5987 -9.4137 2.0411 H 1 <0> 0.1864 53 H22 4.9278 -11.2635 0.5983 H 1 <0> 0.1720 54 H23 7.3007 -10.0139 4.5181 H 1 <0> 0.3834 55 H24 8.2951 -8.1832 4.5962 H 1 <0> 0.3751 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 43 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 48 1 19 6 49 1 20 7 8 1 21 8 9 2 22 8 10 1 23 8 11 1 24 11 12 1 25 12 13 2 26 12 14 1 27 12 15 1 28 15 16 1 29 16 17 1 30 16 50 1 31 16 51 1 32 17 18 1 33 17 25 1 34 17 19 1 35 19 20 1 36 19 21 1 37 19 36 1 38 21 22 1 39 21 23 1 40 21 35 1 41 23 24 1 42 23 25 1 43 23 26 1 44 26 33 am 45 26 27 1 46 27 28 2 47 27 52 1 48 28 29 1 49 28 53 1 50 29 30 2 51 29 31 am 52 31 32 1 53 31 33 am 54 33 34 2 55 35 54 1 56 36 55 1