[
  {
    "molid": "mol4181",
    "smiles": "CN(C)c1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1ccnc(O)n1",
        "std_free_energy": -8.191267967224121,
        "relative_population": 0.9999660239727509
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccnc(O)n1",
        "std_free_energy": -0.8467254638671875,
        "relative_population": 0.32258613452481816
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccnc(O)[nH+]1",
        "std_free_energy": -0.6123584508895874,
        "relative_population": 0.25518867445616333
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]c(O)n1",
        "std_free_energy": -1.115894079208374,
        "relative_population": 0.42222519101901856
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccnc([O-])n1",
        "std_free_energy": 4.549598217010498,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]