[
  {
    "molid": "mol36518",
    "smiles": "Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=N2",
        "std_free_energy": -6.784101963043213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=[NH+]2",
        "std_free_energy": 1.4362707138061523,
        "relative_population": 0.5129538601240223
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1C)N(C)C1=[NH+]CN(C)C(=O)C1=N2",
        "std_free_energy": 1.8802634477615356,
        "relative_population": 0.3290445545931827
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=[OH+])C1=N2",
        "std_free_energy": 2.613851547241211,
        "relative_population": 0.15800158528279487
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]