@MOLECULE ibacitabine 29 30 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -2.5364 1.1187 -0.0606 I 1 UNL1 0.0304 2 O4* 2.7713 -0.1680 -0.7384 O.3 1 UNL1 -0.4286 3 O3* 1.9108 1.6328 1.7939 O.3 1 UNL1 -0.5640 4 O5* 4.5836 1.6522 -2.0470 O.3 1 UNL1 -0.5298 5 O 1.3554 -3.6012 0.0398 O.2 1 UNL1 -0.4687 6 N 0.9847 -1.3544 0.1446 N.ar 1 UNL1 -0.5048 7 N -0.8274 -2.9131 -0.2044 N.ar 1 UNL1 -0.6248 8 N -2.9901 -2.2325 -0.4305 N.pl3 1 UNL1 -0.5711 9 C3* 3.0774 0.9664 1.3547 C.3 1 UNL1 0.1202 10 C2* 2.8233 -0.5223 1.6242 C.3 1 UNL1 -0.3686 11 C1* 2.4354 -1.1136 0.2581 C.3 1 UNL1 0.3072 12 C4* 3.1791 1.0785 -0.1810 C.3 1 UNL1 0.0021 13 C5* 4.6113 1.3134 -0.6796 C.3 1 UNL1 -0.0359 14 C 0.1155 -0.3074 0.1187 C.ar 1 UNL1 0.2067 15 C 0.5147 -2.7387 -0.0194 C.ar 1 UNL1 0.7163 16 C -1.2335 -0.5241 -0.0558 C.ar 1 UNL1 -0.4212 17 C -1.6874 -1.8778 -0.2306 C.ar 1 UNL1 0.5124 18 H3* 3.9539 1.3689 1.8957 H 1 UNL1 0.1284 19 H2*1 3.7126 -1.0249 2.0396 H 1 UNL1 0.1701 20 H2*2 2.0235 -0.6541 2.3823 H 1 UNL1 0.1959 21 H1* 2.9867 -2.0501 -0.0235 H 1 UNL1 0.1901 22 H4* 2.4774 1.8321 -0.6026 H 1 UNL1 0.1636 23 H5*1 5.2473 0.4204 -0.5382 H 1 UNL1 0.1342 24 H5*2 5.0848 2.1924 -0.2063 H 1 UNL1 0.1419 25 H3* 2.0477 2.5982 1.8540 H 1 UNL1 0.3257 26 H 0.5425 0.7047 0.2527 H 1 UNL1 0.2002 27 H5* 4.1181 0.9468 -2.5523 H 1 UNL1 0.3283 28 H -3.2181 -3.2062 -0.5493 H 1 UNL1 0.3290 29 H -3.7326 -1.5740 -0.4849 H 1 UNL1 0.3143 @BOND 1 27 4 1 2 4 13 1 3 2 12 1 4 2 11 1 5 13 23 1 6 13 24 1 7 13 12 1 8 22 12 1 9 28 8 1 10 29 8 1 11 8 17 1 12 17 7 ar 13 17 16 ar 14 7 15 ar 15 12 9 1 16 1 16 1 17 16 14 ar 18 21 11 1 19 15 5 2 20 15 6 ar 21 14 6 ar 22 14 26 1 23 6 11 1 24 11 10 1 25 9 10 1 26 9 3 1 27 9 18 1 28 10 19 1 29 10 20 1 30 3 25 1