@MOLECULE 3-(2-cyanoethyl)thymidine 38 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 2.3902 0.3305 -1.0640 O.3 1 UNL1 -0.4357 2 O3* 4.2658 2.4655 0.6526 O.3 1 UNL1 -0.5408 3 O5* 4.0765 -1.8226 -1.3320 O.3 1 UNL1 -0.5241 4 O -1.1091 1.9043 0.0325 O.2 1 UNL1 -0.5170 5 O -2.8590 -2.2432 0.7054 O.2 1 UNL1 -0.4697 6 N 0.3241 0.1315 -0.0078 N.ar 1 UNL1 -0.5029 7 N -2.0078 -0.1706 0.4261 N.ar 1 UNL1 -0.5444 8 N -6.3696 1.6387 -0.5740 N.1 1 UNL1 -0.2536 9 C1* 1.4246 1.0693 -0.3507 C.3 1 UNL1 0.3338 10 C3* 3.5583 1.2580 0.8282 C.3 1 UNL1 0.1196 11 C2* 2.0818 1.6626 0.9043 C.3 1 UNL1 -0.3663 12 C4* 3.6730 0.3857 -0.4399 C.3 1 UNL1 0.0059 13 C5* 4.0948 -1.0581 -0.1479 C.3 1 UNL1 -0.0500 14 C -0.9587 0.7041 0.1379 C.ar 1 UNL1 0.6970 15 C 0.5217 -1.2365 0.0665 C.ar 1 UNL1 0.1144 16 C -0.5059 -2.0848 0.3184 C.ar 1 UNL1 -0.2415 17 C -1.8656 -1.5881 0.5013 C.ar 1 UNL1 0.6049 18 C -3.3462 0.4230 0.5706 C.3 1 UNL1 -0.0397 19 C -0.3310 -3.5542 0.4161 C.3 1 UNL1 -0.4053 20 C -3.9940 0.6163 -0.8205 C.3 1 UNL1 -0.2923 21 C -5.3122 1.1828 -0.6819 C.1 1 UNL1 0.1196 22 H1* 1.0322 1.8332 -1.0743 H 1 UNL1 0.1794 23 H3* 3.9218 0.7561 1.7466 H 1 UNL1 0.1274 24 H2*1 1.6017 1.3250 1.8385 H 1 UNL1 0.1751 25 H2*2 1.9873 2.7720 0.9128 H 1 UNL1 0.2020 26 H4* 4.3231 0.8542 -1.2148 H 1 UNL1 0.1716 27 H5*1 3.4439 -1.5489 0.5987 H 1 UNL1 0.1253 28 H5*2 5.1472 -1.1228 0.1882 H 1 UNL1 0.1496 29 H 1.5493 -1.5904 -0.0946 H 1 UNL1 0.1854 30 H3* 5.2322 2.3262 0.7060 H 1 UNL1 0.3181 31 H -3.2652 1.4034 1.1000 H 1 UNL1 0.1711 32 H -3.9754 -0.2498 1.2043 H 1 UNL1 0.1794 33 H5* 3.2557 -1.6313 -1.8405 H 1 UNL1 0.3270 34 H -0.5900 -3.9206 1.4240 H 1 UNL1 0.1676 35 H 0.6922 -3.8844 0.1971 H 1 UNL1 0.1504 36 H -1.0040 -4.0826 -0.2822 H 1 UNL1 0.1732 37 H -3.3439 1.2759 -1.4492 H 1 UNL1 0.1940 38 H -4.0368 -0.3638 -1.3567 H 1 UNL1 0.1913 @BOND 1 33 3 1 2 37 20 1 3 38 20 1 4 3 13 1 5 26 12 1 6 22 9 1 7 1 12 1 8 1 9 1 9 20 21 1 10 20 18 1 11 21 8 3 12 12 13 1 13 12 10 1 14 9 6 1 15 9 11 1 16 36 19 1 17 13 28 1 18 13 27 1 19 29 15 1 20 6 15 ar 21 6 14 ar 22 4 14 2 23 15 16 ar 24 14 7 ar 25 35 19 1 26 16 19 1 27 16 17 ar 28 19 34 1 29 7 17 ar 30 7 18 1 31 17 5 2 32 18 31 1 33 18 32 1 34 2 30 1 35 2 10 1 36 10 11 1 37 10 23 1 38 11 25 1 39 11 24 1