You have several bonds with bond order zero, e.g. the first one. Craig
On 11/12/10 9:57 AM, JP wrote: > LACMAD > ChemPy 3D 0 > > 31 32 0 0 1 0 0 0 0 0999 V2000 > 0.5638 11.8582 6.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 > 1.4523 10.9079 6.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 > 2.6393 8.6490 6.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 > 3.6157 9.5336 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 > -0.8701 11.5600 6.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 > -1.5976 11.2436 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 > 0.9538 13.2682 6.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 > 1.0954 13.6836 7.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 > 5.0709 9.2990 6.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 > 5.7068 8.1628 5.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 > 7.3942 6.5562 4.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 > 6.2378 6.4077 4.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 > 5.2488 7.3334 4.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 > 5.7027 10.0757 7.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 > 3.1336 11.1912 6.5004 S 0 0 0 0 0 0 0 0 0 0 0 0 > 1.0084 9.2415 5.9760 S 0 0 0 0 0 0 0 0 0 0 0 0 > 7.3632 7.8323 6.0953 S 0 0 0 0 0 0 0 0 0 0 0 0 > 2.7779 7.4849 6.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 > -1.2737 12.2580 5.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 > -0.9305 10.8631 5.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 > 1.8847 13.3015 6.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 > 0.3371 13.9095 6.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 > 8.0340 6.0205 4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 > 5.9807 5.9511 3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 > 4.3071 7.5363 4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 > -1.0459 10.4681 7.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 > -2.5958 10.8817 7.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 > -1.6488 12.1229 7.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 > 0.4883 13.3910 8.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 > 1.3053 14.6861 7.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 > 1.8010 12.8139 8.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 > 1 2 0 0 0 0 0 > 2 16 1 0 0 0 0 > 3 4 2 0 0 0 0 > 4 15 1 0 0 0 0 > 5 1 1 0 0 0 0 > 6 5 1 0 0 0 0 > 7 1 1 0 0 0 0 > 8 7 1 0 0 0 0 > 9 4 1 0 0 0 0 > 10 9 1 0 0 0 0 > 11 17 1 0 0 0 0 > 12 11 2 0 0 0 0 > 12 13 1 0 0 0 0 > 13 10 2 0 0 0 0 > 14 9 2 0 0 0 0 > 15 2 0 0 0 0 0 > 16 3 1 0 0 0 0 > 17 10 1 0 0 0 0 > 18 3 1 0 0 0 0 > 19 5 1 0 0 0 0 > 20 5 1 0 0 0 0 > 21 7 1 0 0 0 0 > 22 7 1 0 0 0 0 > 23 11 1 0 0 0 0 > 24 12 1 0 0 0 0 > 25 13 1 0 0 0 0 > 26 6 1 0 0 0 0 > 27 6 1 0 0 0 0 > 28 6 1 0 0 0 0 > 29 8 1 0 0 0 0 > 30 8 1 0 0 0 0 > 31 8 1 0 0 0 0 > M END > ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
