@MOLECULE 5'-o-[(s)-{[(2r)-2-amino-6-(butyrylamino)hexanoyl]oxy}(hydroxy)phosphoryl]adenosine 69 71 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7211 -2.1322 -0.1490 C.2 1 UNL1111 0.5904 2 N 2.7715 -1.5243 -2.3388 N.3 1 UNL1111 -0.6255 3 O 1.8778 -2.6451 0.9301 O.2 1 UNL1111 -0.5338 4 N -8.6872 2.2701 -0.3639 N.ar 1 UNL1111 -0.5683 5 C -8.2382 1.7277 0.7919 C.ar 1 UNL1111 0.3101 6 C 12.8759 2.8757 0.7934 C.3 1 UNL1111 -0.4382 7 N -6.9560 1.4353 1.1033 N.ar 1 UNL1111 -0.5544 8 C -6.0692 1.7304 0.1136 C.ar 1 UNL1111 0.2746 9 C -6.4205 2.2987 -1.1555 C.ar 1 UNL1111 -0.1954 10 C -7.7983 2.5777 -1.3591 C.ar 1 UNL1111 0.4698 11 N -8.2804 3.1355 -2.4972 N.pl3 1 UNL1111 -0.5431 12 N -5.2742 2.4354 -1.9370 N.ar 1 UNL1111 -0.3418 13 C -4.2603 1.9859 -1.2007 C.ar 1 UNL1111 0.1531 14 N -4.6966 1.5397 0.0732 N.ar 1 UNL1111 -0.3834 15 C 2.6991 -1.2125 -0.9050 C.3 1 UNL1111 -0.0022 16 C 4.0906 -1.3217 -0.2542 C.3 1 UNL1111 -0.2794 17 C -3.8894 1.0561 1.1913 C.3 1 UNL1111 0.2440 18 C -4.4432 -0.2932 1.7489 C.3 1 UNL1111 0.0343 19 O -5.0953 -0.0619 2.9640 O.3 1 UNL1111 -0.5537 20 C -3.1607 -1.1220 1.9952 C.3 1 UNL1111 0.0994 21 O -2.6307 -0.9681 3.2856 O.3 1 UNL1111 -0.5411 22 C -2.1540 -0.5002 1.0016 C.3 1 UNL1111 0.0504 23 O -2.5887 0.8339 0.7046 O.3 1 UNL1111 -0.4212 24 C -2.1115 -1.2437 -0.3476 C.3 1 UNL1111 -0.0551 25 O -1.7076 -2.5737 0.0298 O.3 1 UNL1111 -0.2645 26 O 8.5464 2.9243 0.3372 O.2 1 UNL1111 -0.5423 27 O -0.8519 -3.8663 -2.0863 O.2 1 UNL1111 -0.1781 28 O -0.1835 -4.4465 0.3159 O.3 1 UNL1111 -0.2558 29 C 6.4282 -0.3544 -0.2521 C.3 1 UNL1111 -0.3014 30 C 5.0004 -0.2092 -0.7873 C.3 1 UNL1111 -0.2644 31 C 7.2959 0.7792 -0.8276 C.3 1 UNL1111 -0.0682 32 N 8.6486 0.7508 -0.2611 N.am 1 UNL1111 -0.6200 33 O 0.6186 -2.2742 -0.9013 O.3 1 UNL1111 -0.4342 34 C 9.1901 1.8946 0.2952 C.2 1 UNL1111 0.5885 35 C 11.4699 2.8773 0.1978 C.3 1 UNL1111 -0.2300 36 C 10.5998 1.7833 0.8329 C.3 1 UNL1111 -0.3617 37 P -0.5712 -3.3639 -0.7608 P.3 1 UNL1111 0.3802 38 H 3.1689 -2.4334 -2.5148 H 1 UNL1111 0.2552 39 H 1.8623 -1.4777 -2.7788 H 1 UNL1111 0.2700 40 H -9.0037 1.5072 1.5591 H 1 UNL1111 0.2030 41 H 13.4990 3.6538 0.3355 H 1 UNL1111 0.1450 42 H 12.8567 3.0736 1.8730 H 1 UNL1111 0.1456 43 H 13.3828 1.9174 0.6386 H 1 UNL1111 0.1408 44 H -9.2598 3.3184 -2.6039 H 1 UNL1111 0.3249 45 H -7.6538 3.3808 -3.2406 H 1 UNL1111 0.3296 46 H -3.2189 1.9491 -1.4887 H 1 UNL1111 0.2103 47 H 2.3133 -0.1593 -0.8052 H 1 UNL1111 0.1716 48 H 4.0001 -1.2513 0.8485 H 1 UNL1111 0.1621 49 H 4.5370 -2.3142 -0.4530 H 1 UNL1111 0.1479 50 H -3.8067 1.8532 1.9752 H 1 UNL1111 0.1726 51 H -5.1362 -0.7979 1.0435 H 1 UNL1111 0.1532 52 H -5.9408 0.4380 2.7758 H 1 UNL1111 0.3714 53 H -3.3029 -2.2160 1.8574 H 1 UNL1111 0.1702 54 H -3.2602 -0.4762 3.8626 H 1 UNL1111 0.3460 55 H -1.1502 -0.3692 1.4602 H 1 UNL1111 0.1776 56 H -3.1243 -1.3571 -0.7892 H 1 UNL1111 0.1425 57 H -1.4811 -0.6917 -1.0716 H 1 UNL1111 0.1501 58 H 6.4344 -0.3147 0.8538 H 1 UNL1111 0.1517 59 H 6.8463 -1.3392 -0.5259 H 1 UNL1111 0.1372 60 H 5.0012 -0.2337 -1.8981 H 1 UNL1111 0.1615 61 H 4.5885 0.7810 -0.5110 H 1 UNL1111 0.1423 62 H 7.3628 0.6930 -1.9354 H 1 UNL1111 0.1325 63 H 6.8235 1.7707 -0.6150 H 1 UNL1111 0.1742 64 H 9.1486 -0.1162 -0.3094 H 1 UNL1111 0.3060 65 H 10.9905 3.8684 0.3478 H 1 UNL1111 0.1607 66 H 11.5180 2.7348 -0.8986 H 1 UNL1111 0.1380 67 H 10.5638 1.9204 1.9350 H 1 UNL1111 0.1746 68 H 11.0482 0.7884 0.6624 H 1 UNL1111 0.1507 69 H 0.2425 -3.9591 1.1356 H 1 UNL1111 0.3436 @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 69 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 1 68 35 65 1 69 35 66 1 70 36 67 1 71 36 68 1