@MOLECULE n-butyryladenosine 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 O4* -3.5130 0.9491 -0.8371 O.3 1 UNL1111111111 -0.4283 2 O2* -3.2004 -2.4233 0.0248 O.3 1 UNL1111111111 -0.5504 3 O3* -5.5949 -1.2908 -0.0432 O.3 1 UNL1111111111 -0.5362 4 O5* -4.3625 3.1978 0.6105 O.3 1 UNL1111111111 -0.5179 5 O 4.8293 -1.2840 0.3000 O.2 1 UNL1111111111 -0.3813 6 N -1.3258 0.2496 -0.6295 N.ar 1 UNL1111111111 -0.3802 7 N 0.5228 1.5731 -0.6395 N.ar 1 UNL1111111111 -0.3500 8 N -0.2331 -1.9095 -0.0522 N.ar 1 UNL1111111111 -0.5321 9 N 3.3039 0.3959 -0.0403 N.am 1 UNL1111111111 -0.5629 10 N 2.1600 -1.6864 0.2247 N.ar 1 UNL1111111111 -0.4899 11 C2* -3.1700 -1.0789 0.4046 C.3 1 UNL1111111111 0.0379 12 C1* -2.7062 -0.2016 -0.7990 C.3 1 UNL1111111111 0.2492 13 C3* -4.6121 -0.5835 0.6653 C.3 1 UNL1111111111 0.0889 14 C4* -4.5915 0.8550 0.1063 C.3 1 UNL1111111111 0.0280 15 C5* -4.3427 1.9107 1.1870 C.3 1 UNL1111111111 -0.0489 16 C -0.2559 -0.5765 -0.3167 C.ar 1 UNL1111111111 0.2604 17 C -0.7961 1.5480 -0.8252 C.ar 1 UNL1111111111 0.1659 18 C 0.9027 0.2697 -0.3243 C.ar 1 UNL1111111111 -0.1813 19 C 2.1484 -0.3584 -0.0413 C.ar 1 UNL1111111111 0.4694 20 C 1.0007 -2.3919 0.2069 C.ar 1 UNL1111111111 0.2930 21 C 4.6227 -0.1162 0.1398 C.2 1 UNL1111111111 0.5776 22 C 5.6717 0.9698 0.1050 C.3 1 UNL1111111111 -0.3614 23 C 7.0656 0.3394 0.2127 C.3 1 UNL1111111111 -0.2290 24 C 8.1498 1.4129 0.1901 C.3 1 UNL1111111111 -0.4437 25 H2* -2.5211 -0.9581 1.2987 H 1 UNL1111111111 0.1531 26 H1* -2.8206 -0.7142 -1.7897 H 1 UNL1111111111 0.1756 27 H3* -4.9072 -0.6482 1.7327 H 1 UNL1111111111 0.1514 28 H4* -5.4942 1.0831 -0.5073 H 1 UNL1111111111 0.1854 29 H5*1 -3.3783 1.7625 1.7053 H 1 UNL1111111111 0.1283 30 H5*2 -5.1649 1.9465 1.9274 H 1 UNL1111111111 0.1545 31 H2* -2.2569 -2.7430 -0.0682 H 1 UNL1111111111 0.3724 32 H3* -5.2174 -2.1181 -0.4265 H 1 UNL1111111111 0.3496 33 H -1.4239 2.3861 -1.0940 H 1 UNL1111111111 0.2071 34 H5* -3.7044 3.2353 -0.1177 H 1 UNL1111111111 0.3171 35 H 1.0876 -3.4717 0.4287 H 1 UNL1111111111 0.2087 36 H 3.1689 1.3966 -0.2154 H 1 UNL1111111111 0.3390 37 H 5.5948 1.5635 -0.8288 H 1 UNL1111111111 0.1708 38 H 5.5117 1.6841 0.9394 H 1 UNL1111111111 0.1722 39 H 7.1385 -0.2643 1.1404 H 1 UNL1111111111 0.1529 40 H 7.2205 -0.3836 -0.6139 H 1 UNL1111111111 0.1514 41 H 8.1289 1.9931 -0.7392 H 1 UNL1111111111 0.1435 42 H 9.1484 0.9661 0.2700 H 1 UNL1111111111 0.1467 43 H 8.0432 2.1164 1.0235 H 1 UNL1111111111 0.1434 @BOND 1 1 12 1 2 1 14 1 3 2 11 1 4 2 31 1 5 3 13 1 6 3 32 1 7 4 15 1 8 4 34 1 9 5 21 2 10 6 12 1 11 6 16 ar 12 6 17 ar 13 7 17 ar 14 7 18 ar 15 8 16 ar 16 8 20 ar 17 9 19 1 18 9 21 am 19 9 36 1 20 10 19 ar 21 10 20 ar 22 11 12 1 23 11 13 1 24 11 25 1 25 12 26 1 26 13 14 1 27 13 27 1 28 14 15 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 18 ar 33 17 33 1 34 18 19 ar 35 20 35 1 36 21 22 1 37 22 23 1 38 22 37 1 39 22 38 1 40 23 24 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1