@MOLECULE 3-(3-isocyanocyclopent-2-enylidene)propionic acid 21 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.0438 1.6864 -0.3586 O.3 1 UNL1 -0.5650 2 O 3.7586 -0.4081 -0.6149 O.2 1 UNL1 -0.5082 3 N -3.3258 1.0159 -0.0582 N.1 1 UNL1 -0.5502 4 C -1.1060 -1.9545 -0.2455 C.3 1 UNL1 -0.2767 5 C -2.5058 -1.3170 -0.4310 C.3 1 UNL1 -0.2975 6 C -0.2078 -0.8380 0.2476 C.2 1 UNL1 0.0363 7 C -2.2881 0.1238 -0.0228 C.2 1 UNL1 0.2445 8 C -1.0121 0.3771 0.3514 C.2 1 UNL1 -0.2561 9 C 1.0916 -0.9991 0.5178 C.2 1 UNL1 -0.2011 10 C 1.9914 0.0890 0.9974 C.3 1 UNL1 -0.3282 11 C 3.0181 0.3597 -0.0618 C.2 1 UNL1 0.6554 12 C -4.2156 1.7991 -0.0885 C.1 1 UNL1 0.3384 13 H -0.7279 -2.3760 -1.1946 H 1 UNL1 0.1629 14 H -1.1372 -2.7890 0.4771 H 1 UNL1 0.1590 15 H -3.2707 -1.8069 0.1956 H 1 UNL1 0.1601 16 H -2.8602 -1.3949 -1.4736 H 1 UNL1 0.1627 17 H -0.6069 1.3189 0.6737 H 1 UNL1 0.1722 18 H 1.5815 -1.9654 0.3832 H 1 UNL1 0.1688 19 H 2.5067 -0.2180 1.9380 H 1 UNL1 0.1840 20 H 1.4359 1.0185 1.2580 H 1 UNL1 0.1855 21 H 3.6896 1.9250 -1.0668 H 1 UNL1 0.3532 @BOND 1 16 5 1 2 13 4 1 3 21 1 1 4 2 11 2 5 5 4 1 6 5 7 1 7 5 15 1 8 1 11 1 9 4 6 1 10 4 14 1 11 12 3 3 12 11 10 1 13 3 7 1 14 7 8 2 15 6 8 1 16 6 9 2 17 8 17 1 18 18 9 1 19 9 10 1 20 10 20 1 21 10 19 1