@MOLECULE 5'-o-[(s)-({(2r)-2-amino-6-[(2e)-2-butenoylamino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine 67 69 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4528 -1.5846 -1.0192 C.2 1 UNL1111 0.6298 2 N 1.1952 0.7281 -0.5206 N.3 1 UNL1111 -0.6407 3 O 1.3221 -1.7451 -2.2006 O.2 1 UNL1111 -0.4982 4 N -8.2320 2.5758 0.8106 N.ar 1 UNL1111 -0.5683 5 C -7.3437 2.1772 1.7506 C.ar 1 UNL1111 0.3110 6 C 12.6399 1.5429 0.4527 C.3 1 UNL1111 -0.4676 7 N -6.1126 1.6642 1.5339 N.ar 1 UNL1111 -0.5561 8 C -5.7819 1.5669 0.2179 C.ar 1 UNL1111 0.2690 9 C -6.6343 1.9499 -0.8703 C.ar 1 UNL1111 -0.1918 10 C -7.9072 2.4727 -0.5158 C.ar 1 UNL1111 0.4704 11 N -8.8241 2.8754 -1.4300 N.pl3 1 UNL1111 -0.5433 12 N -5.9816 1.7082 -2.0775 N.ar 1 UNL1111 -0.3460 13 C -4.7881 1.2043 -1.7699 C.ar 1 UNL1111 0.1616 14 N -4.6171 1.0946 -0.3661 N.ar 1 UNL1111 -0.3740 15 C 2.1404 -0.3843 -0.3397 C.3 1 UNL1111 -0.0171 16 C 3.5205 -0.2034 -0.9940 C.3 1 UNL1111 -0.3233 17 C -3.4425 0.6481 0.3728 C.3 1 UNL1111 0.2488 18 C -3.7874 -0.4987 1.3719 C.3 1 UNL1111 0.0343 19 O -3.8853 0.0117 2.6709 O.3 1 UNL1111 -0.5704 20 C -2.5580 -1.4334 1.2813 C.3 1 UNL1111 0.0981 21 O -1.6553 -1.3060 2.3518 O.3 1 UNL1111 -0.5713 22 C -1.8126 -0.9678 0.0091 C.3 1 UNL1111 0.0345 23 O -2.5561 0.1117 -0.5838 O.3 1 UNL1111 -0.4286 24 C -1.7361 -2.0375 -1.0907 C.3 1 UNL1111 -0.0400 25 O -1.3367 -3.3152 -0.5989 O.3 1 UNL1111 -0.2882 26 O 8.4814 1.7005 1.5055 O.2 1 UNL1111 -0.5497 27 O 0.6645 -4.8881 -0.7751 O.2 1 UNL1111 -0.1512 28 O -0.0534 -3.9169 1.4596 O.3 1 UNL1111 -0.2649 29 C 5.7273 1.0006 -0.8671 C.3 1 UNL1111 -0.3053 30 C 4.2872 0.9536 -0.3474 C.3 1 UNL1111 -0.2684 31 C 6.4616 2.2200 -0.2761 C.3 1 UNL1111 -0.0649 32 N 7.8850 2.1855 -0.6184 N.am 1 UNL1111 -0.6087 33 O 1.0036 -2.3771 -0.0360 O.3 1 UNL1111 -0.3948 34 C 8.8249 1.8744 0.3497 C.2 1 UNL1111 0.5977 35 C 11.1999 1.6241 0.8030 C.2 1 UNL1111 0.0175 36 C 10.2298 1.8043 -0.1029 C.2 1 UNL1111 -0.3492 37 P 0.1287 -3.7292 -0.1027 P.3 1 UNL1111 0.3555 38 H 1.4429 1.5307 0.0340 H 1 UNL1111 0.2589 39 H 1.1053 1.0042 -1.4873 H 1 UNL1111 0.2621 40 H -7.6647 2.2834 2.8025 H 1 UNL1111 0.2024 41 H 13.1975 2.3909 0.8831 H 1 UNL1111 0.1675 42 H 13.0970 0.6242 0.8535 H 1 UNL1111 0.1662 43 H 12.8265 1.5512 -0.6300 H 1 UNL1111 0.1579 44 H -9.7131 3.2353 -1.1393 H 1 UNL1111 0.3248 45 H -8.6174 2.8112 -2.4096 H 1 UNL1111 0.3300 46 H -4.0125 0.9026 -2.4621 H 1 UNL1111 0.2150 47 H 2.2542 -0.5755 0.7627 H 1 UNL1111 0.1789 48 H 4.1002 -1.1446 -0.8993 H 1 UNL1111 0.1629 49 H 3.4123 -0.0385 -2.0844 H 1 UNL1111 0.1588 50 H -2.9460 1.5212 0.8699 H 1 UNL1111 0.1673 51 H -4.7321 -1.0205 1.1111 H 1 UNL1111 0.1497 52 H -4.6557 0.6482 2.7091 H 1 UNL1111 0.3773 53 H -2.8514 -2.5063 1.2666 H 1 UNL1111 0.1627 54 H -2.0345 -0.7450 3.0664 H 1 UNL1111 0.3571 55 H -0.8156 -0.5231 0.2649 H 1 UNL1111 0.1960 56 H -2.7518 -2.3061 -1.4667 H 1 UNL1111 0.1498 57 H -1.1355 -1.6826 -1.9543 H 1 UNL1111 0.1569 58 H 6.2652 0.0731 -0.5863 H 1 UNL1111 0.1583 59 H 5.7432 1.0390 -1.9708 H 1 UNL1111 0.1404 60 H 3.7791 1.9141 -0.5528 H 1 UNL1111 0.1312 61 H 4.2943 0.8386 0.7554 H 1 UNL1111 0.1473 62 H 6.0207 3.1673 -0.6573 H 1 UNL1111 0.1313 63 H 6.3480 2.2356 0.8366 H 1 UNL1111 0.1737 64 H 8.1256 2.2735 -1.5875 H 1 UNL1111 0.3059 65 H 10.9656 1.5309 1.8716 H 1 UNL1111 0.1670 66 H 10.4232 1.9030 -1.1648 H 1 UNL1111 0.1623 67 H -0.4459 -3.0415 1.8607 H 1 UNL1111 0.3344 @BOND 1 1 3 2 2 1 15 1 3 1 33 1 4 2 15 1 5 2 38 1 6 2 39 1 7 4 5 ar 8 4 10 ar 9 5 7 ar 10 5 40 1 11 6 35 1 12 6 41 1 13 6 42 1 14 6 43 1 15 7 8 ar 16 8 9 ar 17 8 14 ar 18 9 10 ar 19 9 12 ar 20 10 11 1 21 11 44 1 22 11 45 1 23 12 13 ar 24 13 14 ar 25 13 46 1 26 14 17 1 27 15 16 1 28 15 47 1 29 16 30 1 30 16 48 1 31 16 49 1 32 17 18 1 33 17 23 1 34 17 50 1 35 18 19 1 36 18 20 1 37 18 51 1 38 19 52 1 39 20 21 1 40 20 22 1 41 20 53 1 42 21 54 1 43 22 23 1 44 22 24 1 45 22 55 1 46 24 25 1 47 24 56 1 48 24 57 1 49 25 37 1 50 26 34 2 51 27 37 2 52 28 37 1 53 28 67 1 54 29 30 1 55 29 31 1 56 29 58 1 57 29 59 1 58 30 60 1 59 30 61 1 60 31 32 1 61 31 62 1 62 31 63 1 63 32 34 am 64 32 64 1 65 33 37 1 66 34 36 1 67 35 36 2 68 35 65 1 69 36 66 1