@MOLECULE 5'-deoxy-5'-isocyanothymidine 18 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 0.8303 0.7227 0.0863 N.2 1 UNL1 -0.3499 2 C 2.2734 -1.3494 1.3058 C.1 1 UNL1 0.6308 3 N 3.3403 -1.0709 0.7504 N.am 1 UNL1 -0.6048 4 C -0.5162 0.9166 0.1848 C.2 1 UNL1 0.3619 5 C 1.6792 0.8276 -0.7936 C.2 1 UNL1 0.1940 6 C 3.0329 0.6096 -1.0636 C.2 1 UNL1 -0.7012 7 C 3.9018 -0.2459 -0.2123 C.2 1 UNL1 0.7253 8 O -1.2934 -0.0189 -0.5379 O.2 1 UNL1 -0.2612 9 C -1.3220 1.6640 0.9434 C.2 1 UNL1 -0.1790 10 C -2.6334 0.1694 -0.1239 C.3 1 UNL1 -0.0212 11 N -4.4998 -1.3672 -1.0202 N.1 1 UNL1 -0.4205 12 C -2.7109 1.3354 0.8712 C.2 1 UNL1 0.4616 13 O 1.4325 -1.8028 1.9710 O.2 1 UNL1 -0.2387 14 C -5.3847 -2.0781 -1.4201 C.1 1 UNL1 0.4009 15 O 5.0968 -0.2599 -0.3681 O.2 1 UNL1 -0.4251 16 C -3.5560 -0.6126 -0.5888 C.3 1 UNL1 0.0949 17 C 3.5849 1.1990 -2.1437 C.2 1 UNL1 0.6824 18 O -3.7082 1.7550 1.3783 O.2 1 UNL1 -0.3502 @BOND 1 17 6 2 2 14 11 3 3 6 5 1 4 6 7 1 5 11 16 1 6 5 1 2 7 16 10 1 8 8 10 1 9 8 4 1 10 15 7 2 11 7 3 1 12 10 12 1 13 1 4 1 14 4 9 2 15 3 2 2 16 12 9 1 17 12 18 2 18 2 13 2