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. 2016 May 3;8:24. doi: 10.1186/s13321-016-0133-7

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© Gao et al. 2016

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 3 — The NCI plots and electron density of the frontier molecular orbitals (Carbon: grey, Nitrogen: blue, Oxygen: red, Hydrogen: white, Chlorine: yellow)