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. Author manuscript; available in PMC: 2019 Oct 15.
Published in final edited form as: J Comput Aided Mol Des. 2018 Oct 15;32(10):1165–1177. doi: 10.1007/s10822-018-0169-z

Fig. 3.

Fig. 3

NMR experiments were performed for molecules SM07 and SM14. SM07 has one microscopic transition for the protonation of the top nitrogen (green). SM14 has two microscopic transitions, first the protonation of the middle nitrogen (yellow) and then the left nitrogen (green). For both molecules, we highlight the other nitrogens we identified as ionizable (blue).