[
  {
    "molid": "mol14443",
    "smiles": "CN(C)Cc1cc(O)c(O)c(CN(C)C)c1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)Cc1cc(O)c(O)c(C[NH+](C)C)c1",
        "std_free_energy": -9.207250595092773,
        "relative_population": 0.43379888638222724
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)Cc1cc(C[NH+](C)C)cc(O)c1O",
        "std_free_energy": -9.418935775756836,
        "relative_population": 0.5360707839344854
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)Cc1cc(O)c(O)c(C[NH+](C)C)c1",
        "std_free_energy": -11.608702659606934,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.2199998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.21999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]