[
  {
    "molid": "mol1348",
    "smiles": "CN(C)c1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1cc(O)ncn1",
        "std_free_energy": -7.649428367614746,
        "relative_population": 0.9992008569186636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1cc(O)ncn1",
        "std_free_energy": 3.376060962677002,
        "relative_population": 0.13171448962897794
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cc(O)[nH+]cn1",
        "std_free_energy": 1.8776942491531372,
        "relative_population": 0.5893400409594405
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cc(O)nc[nH+]1",
        "std_free_energy": 2.626150131225586,
        "relative_population": 0.2788147141208292
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1cc([O-])ncn1",
        "std_free_energy": 1.8991109132766724,
        "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": 10.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]