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29
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0343208986
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note
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X-ray crystal structures of 20b and 21c were used as starting geometry for the MCMM search, whereas all the others were built using the structure-building module implemented in MacroModel. The structures were fully optimized using the PR conjugated gradient method followed by the full matrix Newton-Raphson method prior to the MCMM search. The search was performed by random variation of selected torsions at each Monte Carlo step. A total of 1500 structures was sampled for each compound, and unique conformations within 3 kcal/mol of the global minimum were used for optimization with MM3-(94).
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30
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84986437005
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(a) Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
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Richards, N.G.J.2
Guida, W.C.3
Liskamp, R.4
Caufield, C.5
Chang, G.6
Hendrickson, T.7
Still, W.C.8
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31
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84988053694
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(b) Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230.
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Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
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33
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0342339375
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University of Georgia: Athens, GA
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Allinger, N. L. MM3(94); University of Georgia: Athens, GA, 1994.
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(1994)
MM3(94)
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Allinger, N.L.1
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34
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0343208984
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note
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The authors have deposited atomic coordinates for this structure with the Cambridge Crystallographic Data Centre. The coordinates can be obtained, on request, from the Director, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK.
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