[
  {
    "molid": "mol4200",
    "smiles": "CNc1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(O)ncn1",
        "std_free_energy": -7.5722808837890625,
        "relative_population": 0.9977287614726426
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(O)ncn1",
        "std_free_energy": 3.6788110733032227,
        "relative_population": 0.11095351127370465
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(O)[nH+]cn1",
        "std_free_energy": 2.147426128387451,
        "relative_population": 0.5131130755953384
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cc(O)nc[nH+]1",
        "std_free_energy": 2.4590001106262207,
        "relative_population": 0.3757493350259523
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cc([O-])ncn1",
        "std_free_energy": 1.4133734703063965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]