[
  {
    "molid": "mol7415",
    "smiles": "CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1",
        "std_free_energy": -0.7384103536605835,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(-c2c[nH+]c(=N)n(C)c2)cc1",
        "std_free_energy": -9.191425323486328,
        "relative_population": 0.3440950196966839
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(-c2cnc(=[NH2+])n(C)c2)cc1",
        "std_free_energy": -9.728687286376953,
        "relative_population": 0.5888548991836211
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc([NH+](C)C)cc2)cnc1=N",
        "std_free_energy": -7.555947303771973,
        "relative_population": 0.06705008111969507
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cc(-c2ccc([NH+](C)C)cc2)c[nH+]c1=N",
        "std_free_energy": -4.797771453857422,
        "relative_population": 0.2673532846762882
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1cc(-c2ccc([NH+](C)C)cc2)cnc1=[NH2+]",
        "std_free_energy": -5.805840015411377,
        "relative_population": 0.7326290544529898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]