@MOLECULE 5'-[[(z)-4-amino-2-butenyl]methylamino]-5'-deoxyadenosine 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0835 2.3456 -0.8335 O.3 1 UNL1111111111 -0.4315 2 O 3.4582 1.8106 1.1609 O.3 1 UNL1111111111 -0.5562 3 O 1.4442 2.6381 2.5210 O.3 1 UNL1111111111 -0.5258 4 N -1.0040 2.1621 0.1304 N.ar 1 UNL1111111111 -0.3650 5 N 2.6438 -0.9502 -1.3751 N.3 1 UNL1111111111 -0.4014 6 N -3.1061 2.3194 -0.7536 N.ar 1 UNL1111111111 -0.3390 7 N -1.0151 -0.2780 0.6204 N.ar 1 UNL1111111111 -0.5364 8 N -3.0864 -1.3665 0.0021 N.ar 1 UNL1111111111 -0.5734 9 N -4.8875 -0.2409 -0.9748 N.pl3 1 UNL1111111111 -0.5493 10 N -1.0064 -4.8206 1.4823 N.3 1 UNL1111111111 -0.6339 11 C 2.0863 1.3367 -0.6972 C.3 1 UNL1111111111 0.0955 12 C 2.2937 1.0868 0.8063 C.3 1 UNL1111111111 0.0664 13 C 1.0777 1.7529 1.5061 C.3 1 UNL1111111111 0.0585 14 C 0.3798 2.5574 0.3687 C.3 1 UNL1111111111 0.2474 15 C 1.5961 0.0927 -1.4626 C.3 1 UNL1111111111 -0.1777 16 C -1.5439 0.8846 0.1579 C.ar 1 UNL1111111111 0.2990 17 C -1.9984 2.9933 -0.4630 C.ar 1 UNL1111111111 0.1450 18 C 2.0510 -2.3132 -1.4091 C.3 1 UNL1111111111 -0.1280 19 C -2.8666 0.9959 -0.3887 C.ar 1 UNL1111111111 -0.2001 20 C 3.6371 -0.7924 -2.4588 C.3 1 UNL1111111111 -0.2804 21 C 1.4736 -2.6601 -0.0668 C.2 1 UNL1111111111 -0.1141 22 C -3.6319 -0.1972 -0.4574 C.ar 1 UNL1111111111 0.4688 23 C -1.8311 -1.3457 0.5085 C.ar 1 UNL1111111111 0.2958 24 C 0.8666 -3.8290 0.1542 C.2 1 UNL1111111111 -0.2669 25 C 0.3467 -4.2266 1.5053 C.3 1 UNL1111111111 -0.1064 26 H 2.9853 1.7966 -1.1648 H 1 UNL1111111111 0.1634 27 H 2.4135 0.0141 1.0546 H 1 UNL1111111111 0.1609 28 H 0.4101 1.0220 2.0152 H 1 UNL1111111111 0.1928 29 H 0.4166 3.6639 0.5441 H 1 UNL1111111111 0.1673 30 H 1.3345 0.3782 -2.5047 H 1 UNL1111111111 0.1395 31 H 0.6529 -0.2767 -1.0023 H 1 UNL1111111111 0.1724 32 H 3.9629 1.3319 1.8484 H 1 UNL1111111111 0.3255 33 H 2.3136 3.0641 2.3063 H 1 UNL1111111111 0.3353 34 H -1.8389 4.0496 -0.6187 H 1 UNL1111111111 0.1991 35 H 2.8606 -3.0450 -1.6474 H 1 UNL1111111111 0.1488 36 H 1.2824 -2.4275 -2.2056 H 1 UNL1111111111 0.1330 37 H 4.0630 0.2239 -2.4175 H 1 UNL1111111111 0.1486 38 H 3.2421 -0.9589 -3.4718 H 1 UNL1111111111 0.1223 39 H 4.4692 -1.4946 -2.2863 H 1 UNL1111111111 0.1443 40 H 1.5961 -1.9045 0.7114 H 1 UNL1111111111 0.1674 41 H -1.4288 -2.3069 0.8733 H 1 UNL1111111111 0.1988 42 H 0.7348 -4.5718 -0.6277 H 1 UNL1111111111 0.1434 43 H -5.3412 0.6075 -1.2542 H 1 UNL1111111111 0.3274 44 H -5.4079 -1.0966 -0.9744 H 1 UNL1111111111 0.3227 45 H 0.3247 -3.3625 2.2113 H 1 UNL1111111111 0.1545 46 H 1.0399 -4.9698 1.9685 H 1 UNL1111111111 0.1466 47 H -1.0477 -5.6487 0.9134 H 1 UNL1111111111 0.2451 48 H -1.6888 -4.1612 1.1398 H 1 UNL1111111111 0.2501 @BOND 1 1 11 1 2 1 14 1 3 2 12 1 4 2 32 1 5 3 13 1 6 3 33 1 7 4 14 1 8 4 16 ar 9 4 17 ar 10 5 15 1 11 5 18 1 12 5 20 1 13 6 17 ar 14 6 19 ar 15 7 16 ar 16 7 23 ar 17 8 22 ar 18 8 23 ar 19 9 22 1 20 9 43 1 21 9 44 1 22 10 25 1 23 10 47 1 24 10 48 1 25 11 12 1 26 11 15 1 27 11 26 1 28 12 13 1 29 12 27 1 30 13 14 1 31 13 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 16 19 ar 36 17 34 1 37 18 21 1 38 18 35 1 39 18 36 1 40 19 22 ar 41 20 37 1 42 20 38 1 43 20 39 1 44 21 24 2 45 21 40 1 46 23 41 1 47 24 25 1 48 24 42 1 49 25 45 1 50 25 46 1