[
  {
    "molid": "mol21722",
    "smiles": "Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1",
        "std_free_energy": -6.447320938110352,
        "relative_population": 0.9999415200363144
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(O)c(-c2[nH+]c3cc(Cl)ccc3o2)c1",
        "std_free_energy": 0.5519217252731323,
        "relative_population": 0.31511627310080353
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1",
        "std_free_energy": -0.22438237071037292,
        "relative_population": 0.6848814705906123
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1",
        "std_free_energy": -0.8829129934310913,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]