@MOLECULE 5'-s-[(3s)-1,8-diamino-3-octanyl]-5'-thioadenosine 29 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -10.4965 -3.0155 0.1199 N.1 1 UNL1 -0.1716 2 C -9.4812 -2.4575 0.0646 C.1 1 UNL1 0.1468 3 C -8.2806 -1.8021 0.0012 C.1 1 UNL1 -0.0594 4 C -7.2102 -1.2226 -0.0516 C.1 1 UNL1 0.0650 5 C -6.0163 -0.5854 -0.1033 C.1 1 UNL1 -0.0184 6 C -4.9385 -0.0172 -0.1483 C.1 1 UNL1 0.0019 7 C -3.7072 0.6261 -0.2030 C.3 1 UNL1 -0.1133 8 C -3.4699 1.8527 -0.5381 C.3 1 UNL1 -0.0161 9 C -3.1326 3.1118 -0.8788 C.1 1 UNL1 0.1076 10 N -2.8486 4.2056 -1.1765 N.1 1 UNL1 -0.1409 11 S -2.3477 -0.4879 0.2956 S.3 1 UNL1 0.5694 12 C -0.9975 0.1468 0.2679 C.3 1 UNL1 -0.3238 13 C 0.2047 0.6944 0.2911 C.3 1 UNL1 0.0507 14 O 1.2572 -0.0056 -0.3188 O.3 1 UNL1 -0.1303 15 C 2.3986 0.7105 -0.1415 C.3 1 UNL1 0.0978 16 C 2.2146 1.9390 0.6327 C.2 1 UNL1 0.3035 17 O 3.0265 2.7529 0.9583 O.2 1 UNL1 -0.2521 18 C 0.7041 1.9393 0.9241 C.2 1 UNL1 0.3208 19 O 0.0799 2.7562 1.5283 O.2 1 UNL1 -0.2738 20 N 3.5371 0.1141 -0.6506 N.ar 1 UNL1 -0.4633 21 C 3.9583 0.1274 -2.0078 C.ar 1 UNL1 0.5736 22 N 5.1945 -0.6793 -2.0309 N.ar 1 UNL1 -0.4419 23 C 5.4900 -1.1153 -0.8571 C.ar 1 UNL1 0.1206 24 C 6.5909 -1.9396 -0.3223 C.ar 1 UNL1 0.1673 25 N 7.5576 -2.4298 -0.9739 N.pl3 1 UNL1 -0.0480 26 N 6.5077 -2.1892 1.1282 N.ar 1 UNL1 -0.3359 27 C 5.5337 -1.6853 1.7280 C.ar 1 UNL1 0.3493 28 N 4.4233 -0.9097 1.4374 N.ar 1 UNL1 -0.3353 29 C 4.4125 -0.6333 0.1687 C.ar 1 UNL1 0.2496 @BOND 1 22 21 ar 2 22 23 ar 3 21 20 ar 4 10 9 3 5 25 24 1 6 9 8 1 7 23 24 ar 8 23 29 ar 9 20 15 1 10 20 29 ar 11 8 7 1 12 24 26 ar 13 14 15 1 14 14 13 1 15 7 6 1 16 7 11 1 17 6 5 3 18 15 16 1 19 5 4 1 20 4 3 3 21 3 2 1 22 2 1 3 23 29 28 ar 24 12 13 1 25 12 11 1 26 13 18 1 27 16 18 1 28 16 17 2 29 18 19 2 30 26 27 ar 31 28 27 ar