[
  {
    "molid": "mol29468",
    "smiles": "CN(C)c1ccnc(C(=O)N2CCCC2C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1",
        "std_free_energy": -8.86280345916748,
        "relative_population": 0.09210752776842052
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)c1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1",
        "std_free_energy": -11.150693893432617,
        "relative_population": 0.9076393507661761
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1",
        "std_free_energy": -8.216643333435059,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]