@MOLECULE s-{(9s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2e)-2-butenethioate 93 95 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1065 -2.2720 -2.6388 C.3 1 UNL1 0.0391 2 C 0.8670 -1.9574 -1.4760 C.3 1 UNL1 0.0317 3 C 2.1534 -1.3887 -2.0822 C.3 1 UNL1 -0.4538 4 C 1.1905 -3.2736 -0.7183 C.3 1 UNL1 -0.0467 5 O 2.3198 -2.8406 0.0898 O.3 1 UNL1 -0.1968 6 P 2.7909 -3.6572 1.3652 P.3 1 UNL1 0.3479 7 O 2.0281 -3.6842 2.5986 O.2 1 UNL1 -0.2334 8 O 3.2026 -5.0564 0.7219 O.3 1 UNL1 -0.3832 9 O 4.1441 -2.9006 1.7307 O.3 1 UNL1 -0.1763 10 P 5.4523 -2.1799 1.2192 P.3 1 UNL1 0.3674 11 O 6.2942 -1.9477 2.3758 O.2 1 UNL1 -0.2003 12 O 6.1704 -2.9973 0.0648 O.3 1 UNL1 -0.2961 13 O 5.0544 -0.8984 0.3413 O.3 1 UNL1 -0.3609 14 C 4.1034 0.0978 0.7598 C.3 1 UNL1 -0.0260 15 C 4.4058 1.2117 -0.2561 C.3 1 UNL1 0.0274 16 O 3.2728 1.3117 -1.1215 O.3 1 UNL1 -0.4188 17 C 4.6364 2.6036 0.3758 C.3 1 UNL1 0.0307 18 O 5.9850 3.0384 0.3000 O.3 1 UNL1 -0.2940 19 P 7.1736 2.5061 1.2400 P.3 1 UNL1 0.3826 20 O 8.1546 3.5610 1.3686 O.2 1 UNL1 -0.1895 21 O 6.3558 1.9965 2.5145 O.3 1 UNL1 -0.4160 22 O 7.7378 1.2121 0.5362 O.3 1 UNL1 -0.3298 23 C 3.8699 3.5754 -0.5749 C.3 1 UNL1 0.0623 24 O 4.6361 4.1501 -1.5920 O.3 1 UNL1 -0.5160 25 C 2.8385 2.6413 -1.2753 C.3 1 UNL1 0.2385 26 N 1.5160 2.7262 -0.6630 N.ar 1 UNL1 -0.3684 27 C 1.1919 2.7953 0.7203 C.ar 1 UNL1 0.1222 28 N -0.1095 2.6359 0.9380 N.ar 1 UNL1 -0.3261 29 C -0.6914 2.4140 -0.3078 C.ar 1 UNL1 -0.2061 30 C 0.3262 2.4505 -1.3230 C.ar 1 UNL1 0.2932 31 N 0.0952 2.2483 -2.6460 N.ar 1 UNL1 -0.5040 32 C -1.1928 1.9823 -2.9439 C.ar 1 UNL1 0.2826 33 N -2.2316 1.9119 -2.0738 N.ar 1 UNL1 -0.5788 34 C -2.0148 2.1467 -0.7442 C.ar 1 UNL1 0.4639 35 N -3.0742 2.0675 0.1038 N.pl3 1 UNL1 -0.5553 36 O -0.1767 -1.2003 -3.5528 O.3 1 UNL1 -0.5542 37 C -1.5327 -2.5783 -2.1535 C.2 1 UNL1 0.5314 38 O -1.7567 -3.2454 -1.1623 O.2 1 UNL1 -0.5531 39 N -2.5427 -2.0850 -2.9451 N.am 1 UNL1 -0.5707 40 C -3.9227 -2.0868 -2.4576 C.3 1 UNL1 -0.0367 41 C -4.1412 -0.8646 -1.5451 C.3 1 UNL1 -0.4164 42 C -5.6075 -0.5982 -1.3390 C.2 1 UNL1 0.5980 43 O -6.4745 -0.8980 -2.1287 O.2 1 UNL1 -0.5172 44 N -5.9016 0.1328 -0.1909 N.am 1 UNL1 -0.6336 45 C -7.2875 0.4766 0.1382 C.3 1 UNL1 -0.0584 46 C -7.8475 -0.4597 1.2206 C.3 1 UNL1 -0.3411 47 S -8.9587 0.4189 2.3743 S.3 1 UNL1 -0.1212 48 C -10.5629 0.3697 1.5163 C.2 1 UNL1 0.4379 49 O -10.6862 -0.2203 0.4775 O.2 1 UNL1 -0.4277 50 C -11.6222 1.0955 2.2117 C.2 1 UNL1 -0.3509 51 C -12.8714 1.0845 1.7202 C.2 1 UNL1 0.0301 52 C -14.0022 1.7966 2.3628 C.3 1 UNL1 -0.4723 53 C 0.2391 -0.9602 -0.5027 C.3 1 UNL1 -0.4724 54 H -11.3649 1.6354 3.1218 H 1 UNL1 0.1797 55 H -13.1182 0.5366 0.8018 H 1 UNL1 0.1629 56 H 0.2632 -3.1157 -3.2686 H 1 UNL1 0.1640 57 H 1.9737 -0.4860 -2.6784 H 1 UNL1 0.1551 58 H 2.6543 -2.1168 -2.7273 H 1 UNL1 0.1459 59 H 2.8737 -1.0909 -1.3054 H 1 UNL1 0.1769 60 H 1.5247 -4.0694 -1.4103 H 1 UNL1 0.1287 61 H 0.3065 -3.6253 -0.1467 H 1 UNL1 0.1656 62 H 3.5787 -5.6645 1.4531 H 1 UNL1 0.3230 63 H 5.5256 -3.0825 -0.7356 H 1 UNL1 0.3191 64 H 4.2380 0.4264 1.8089 H 1 UNL1 0.1452 65 H 3.0631 -0.2766 0.6287 H 1 UNL1 0.1584 66 H 5.2375 0.9141 -0.9458 H 1 UNL1 0.1759 67 H 4.2225 2.6764 1.4076 H 1 UNL1 0.1468 68 H 7.0061 1.7676 3.2670 H 1 UNL1 0.3342 69 H 7.0476 0.4478 0.5851 H 1 UNL1 0.3406 70 H 3.4109 4.4377 -0.0508 H 1 UNL1 0.1607 71 H 5.5469 3.7689 -1.6168 H 1 UNL1 0.3462 72 H 2.7544 2.8158 -2.3831 H 1 UNL1 0.2005 73 H 1.9384 2.9826 1.4762 H 1 UNL1 0.1970 74 H -1.4373 1.8090 -4.0091 H 1 UNL1 0.2098 75 H -2.9553 2.3205 1.0678 H 1 UNL1 0.3287 76 H -4.0039 1.9326 -0.2542 H 1 UNL1 0.3284 77 H -0.0962 -0.3349 -3.0926 H 1 UNL1 0.3300 78 H -2.3239 -1.4656 -3.7152 H 1 UNL1 0.3253 79 H -4.1276 -3.0314 -1.9011 H 1 UNL1 0.1659 80 H -4.6208 -2.0602 -3.3272 H 1 UNL1 0.1637 81 H -3.6903 0.0429 -2.0196 H 1 UNL1 0.2062 82 H -3.5923 -1.0142 -0.5950 H 1 UNL1 0.1729 83 H -5.2246 0.2252 0.5458 H 1 UNL1 0.3009 84 H -7.9158 0.4110 -0.7880 H 1 UNL1 0.1833 85 H -7.3077 1.5459 0.4523 H 1 UNL1 0.1458 86 H -7.0415 -0.9093 1.8309 H 1 UNL1 0.1692 87 H -8.3821 -1.3107 0.7469 H 1 UNL1 0.1891 88 H -13.7153 2.3441 3.2721 H 1 UNL1 0.1623 89 H -14.8032 1.0951 2.6488 H 1 UNL1 0.1703 90 H -14.4549 2.5291 1.6747 H 1 UNL1 0.1697 91 H -0.1209 -0.0604 -1.0042 H 1 UNL1 0.1292 92 H 0.9651 -0.6387 0.2571 H 1 UNL1 0.1680 93 H -0.6046 -1.4034 0.0465 H 1 UNL1 0.1702 @BOND 1 74 32 1 2 78 39 1 3 36 77 1 4 36 1 1 5 80 40 1 6 56 1 1 7 39 40 1 8 39 37 am 9 32 31 ar 10 32 33 ar 11 58 3 1 12 57 3 1 13 31 30 ar 14 1 37 1 15 1 2 1 16 40 79 1 17 40 41 1 18 72 25 1 19 37 38 2 20 43 42 2 21 3 2 1 22 3 59 1 23 33 34 ar 24 81 41 1 25 71 24 1 26 24 23 1 27 41 42 1 28 41 82 1 29 2 4 1 30 2 53 1 31 60 4 1 32 42 44 am 33 30 26 ar 34 30 29 ar 35 25 16 1 36 25 26 1 37 25 23 1 38 16 15 1 39 91 53 1 40 66 15 1 41 84 45 1 42 34 29 ar 43 34 35 1 44 63 12 1 45 4 61 1 46 4 5 1 47 26 27 ar 48 23 70 1 49 23 17 1 50 53 93 1 51 53 92 1 52 29 28 ar 53 15 17 1 54 15 14 1 55 76 35 1 56 44 45 1 57 44 83 1 58 12 10 1 59 5 6 1 60 35 75 1 61 45 85 1 62 45 46 1 63 18 17 1 64 18 19 1 65 13 14 1 66 13 10 1 67 17 67 1 68 49 48 2 69 22 69 1 70 22 19 1 71 65 14 1 72 27 28 ar 73 27 73 1 74 8 6 1 75 8 62 1 76 87 46 1 77 14 64 1 78 55 51 1 79 10 9 1 80 10 11 2 81 46 86 1 82 46 47 1 83 19 20 2 84 19 21 1 85 6 9 1 86 6 7 2 87 48 50 1 88 48 47 1 89 90 52 1 90 51 50 2 91 51 52 1 92 50 54 1 93 52 89 1 94 52 88 1 95 21 68 1