@MOLECULE 5-iodotubercidin 33 35 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C1* -2.4465 0.9456 -0.3230 C.3 1 UNL1 0.2371 2 C2* -3.1376 0.0547 -1.3924 C.3 1 UNL1 0.0375 3 C3* -3.7095 -1.1444 -0.5826 C.3 1 UNL1 0.0402 4 C4* -3.5105 -0.7643 0.8950 C.3 1 UNL1 0.0279 5 C -0.2506 -0.3735 -0.4335 C.ar 1 UNL1 -0.0617 6 C 0.5973 3.9711 0.3464 C.ar 1 UNL1 0.3135 7 C5* -2.6146 -1.7338 1.6741 C.3 1 UNL1 -0.0447 8 H2* -4.8812 0.9918 -1.3869 H 1 UNL1 0.3351 9 H3* -5.3244 -1.3280 -1.7159 H 1 UNL1 0.3311 10 H5* -2.2065 -0.4057 3.0642 H 1 UNL1 0.3269 11 H 4.1997 2.7586 0.5948 H 1 UNL1 0.3268 12 H 3.9288 1.0896 0.3268 H 1 UNL1 0.3151 13 C 1.0835 -0.0865 -0.2186 C.ar 1 UNL1 -0.1058 14 C 2.2291 2.2778 0.2889 C.ar 1 UNL1 0.4768 15 O2* -4.1554 0.7700 -2.0237 O.3 1 UNL1 -0.5113 16 O3* -5.1025 -1.2427 -0.7591 O.3 1 UNL1 -0.5334 17 O5* -2.5527 -1.3274 3.0221 O.3 1 UNL1 -0.5199 18 O4* -2.9077 0.5275 0.9389 O.3 1 UNL1 -0.4047 19 N 3.5587 2.0081 0.4011 N.pl3 1 UNL1 -0.5652 20 N -0.4469 3.1575 0.0990 N.ar 1 UNL1 -0.5171 21 N 1.8935 3.5954 0.4479 N.ar 1 UNL1 -0.5780 22 C -0.1168 1.8496 -0.0551 C.ar 1 UNL1 0.3454 23 C 1.2193 1.3154 0.0210 C.ar 1 UNL1 -0.3286 24 I 2.5980 -1.5051 -0.2477 I 1 UNL1 0.0260 25 N -0.9954 0.8180 -0.3563 N.ar 1 UNL1 -0.3196 26 H1* -2.7255 2.0354 -0.3877 H 1 UNL1 0.2063 27 H2* -2.4709 -0.2348 -2.2304 H 1 UNL1 0.1699 28 H3* -3.2489 -2.1104 -0.8641 H 1 UNL1 0.1348 29 H4* -4.4865 -0.6167 1.4210 H 1 UNL1 0.1844 30 H5*1 -3.0543 -2.7490 1.7261 H 1 UNL1 0.1515 31 H5*2 -1.5890 -1.7880 1.2700 H 1 UNL1 0.1253 32 H -0.7261 -1.3107 -0.6557 H 1 UNL1 0.1770 33 H 0.3827 5.0459 0.4804 H 1 UNL1 0.2014 @BOND 1 27 2 1 2 15 2 1 3 15 8 1 4 9 16 1 5 2 3 1 6 2 1 1 7 28 3 1 8 16 3 1 9 32 5 1 10 3 4 1 11 5 25 ar 12 5 13 ar 13 26 1 1 14 25 1 1 15 25 22 ar 16 1 18 1 17 24 13 1 18 13 23 ar 19 22 23 ar 20 22 20 ar 21 23 14 ar 22 20 6 ar 23 14 19 1 24 14 21 ar 25 12 19 1 26 6 21 ar 27 6 33 1 28 19 11 1 29 4 18 1 30 4 29 1 31 4 7 1 32 31 7 1 33 7 30 1 34 7 17 1 35 17 10 1