@MOLECULE 11-(3-isocyano-3-methyl-2-oxiranyl)undecaneperoxoic acid 20 19 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -7.1089 -1.4542 0.5682 O.2 1 UNL1 -0.3447 2 O 8.2775 0.9821 0.5801 O.3 1 UNL1 0.0605 3 O 8.5977 -0.8728 -0.7758 O.2 1 UNL1 -0.3160 4 O 9.5054 1.1334 0.5945 O.3 1 UNL1 -0.1387 5 N -8.6033 0.7488 -0.1215 N.1 1 UNL1 -0.4780 6 C -6.5194 -0.4675 0.2031 C.2 1 UNL1 0.5065 7 C -7.2294 0.7774 -0.2007 C.2 1 UNL1 -0.4021 8 C -5.0922 -0.4090 0.1264 C.1 1 UNL1 -0.1777 9 C -3.8656 -0.4079 0.0853 C.1 1 UNL1 0.0672 10 C -6.5592 1.8618 -0.6198 C.2 1 UNL1 0.5055 11 C -2.5323 -0.3885 0.0411 C.1 1 UNL1 -0.0062 12 C -1.2727 -0.3683 0.0067 C.1 1 UNL1 0.0257 13 C 0.0198 -0.3517 -0.0210 C.1 1 UNL1 -0.0092 14 C 1.3053 -0.3242 -0.0504 C.1 1 UNL1 0.0258 15 C 2.5951 -0.2987 -0.0748 C.1 1 UNL1 0.0081 16 C 3.8566 -0.2623 -0.1027 C.1 1 UNL1 -0.0059 17 C 5.1873 -0.2244 -0.1354 C.1 1 UNL1 0.0795 18 C -9.7714 0.6126 -0.0170 C.1 1 UNL1 0.3212 19 C 6.4150 -0.1863 -0.1706 C.1 1 UNL1 -0.1581 20 C 7.8246 -0.1543 -0.2166 C.2 1 UNL1 0.4365 @BOND 1 3 20 2 2 10 7 2 3 20 19 1 4 20 2 1 5 7 5 1 6 7 6 1 7 19 17 3 8 17 16 1 9 5 18 3 10 16 15 3 11 15 14 1 12 14 13 3 13 13 12 1 14 12 11 3 15 11 9 1 16 9 8 3 17 8 6 1 18 6 1 2 19 2 4 1