@MOLECULE 1,3-diethyl-2-isocyanobenzene 25 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 0.0011 -1.6599 0.4217 N.1 1 UNL1 -0.5212 2 C 1.2235 0.4156 0.2419 C.ar 1 UNL1 -0.0173 3 C -1.2231 0.4141 0.2421 C.ar 1 UNL1 -0.0174 4 C 0.0005 -0.2802 0.3029 C.ar 1 UNL1 0.1553 5 C 2.5375 -0.3001 0.3113 C.3 1 UNL1 -0.2611 6 C -2.5370 -0.3021 0.3113 C.3 1 UNL1 -0.2612 7 C 1.2049 1.8028 0.0986 C.ar 1 UNL1 -0.1733 8 C -1.2071 1.8013 0.0994 C.ar 1 UNL1 -0.1733 9 C -0.0016 2.4925 0.0234 C.ar 1 UNL1 -0.1371 10 C 2.9887 -0.7053 -1.0946 C.3 1 UNL1 -0.4274 11 C -2.9889 -0.7069 -1.0945 C.3 1 UNL1 -0.4273 12 C 0.0018 -2.8377 0.5094 C.1 1 UNL1 0.2913 13 H 3.3079 0.3419 0.7865 H 1 UNL1 0.1500 14 H 2.4698 -1.1969 0.9618 H 1 UNL1 0.1521 15 H -2.4691 -1.1989 0.9614 H 1 UNL1 0.1520 16 H -3.3073 0.3394 0.7873 H 1 UNL1 0.1499 17 H 2.1456 2.3496 0.0414 H 1 UNL1 0.1612 18 H -2.1488 2.3464 0.0431 H 1 UNL1 0.1613 19 H -0.0025 3.5751 -0.0945 H 1 UNL1 0.1567 20 H 2.2629 -1.3792 -1.5658 H 1 UNL1 0.1489 21 H 3.9540 -1.2224 -1.0686 H 1 UNL1 0.1456 22 H 3.0936 0.1695 -1.7472 H 1 UNL1 0.1489 23 H -3.0946 0.1678 -1.7470 H 1 UNL1 0.1489 24 H -3.9542 -1.2242 -1.0677 H 1 UNL1 0.1456 25 H -2.2633 -1.3806 -1.5663 H 1 UNL1 0.1489 @BOND 1 22 10 1 2 23 11 1 3 25 11 1 4 20 10 1 5 10 21 1 6 10 5 1 7 11 24 1 8 11 6 1 9 19 9 1 10 9 7 ar 11 9 8 ar 12 17 7 1 13 18 8 1 14 7 2 ar 15 8 3 ar 16 2 4 ar 17 2 5 1 18 3 4 ar 19 3 6 1 20 4 1 1 21 5 13 1 22 5 14 1 23 6 16 1 24 6 15 1 25 1 12 3