[
  {
    "molid": "mol7089",
    "smiles": "COc1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(N)n1",
        "std_free_energy": -7.171443939208984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(N)n1",
        "std_free_energy": -1.9441373348236084,
        "relative_population": 0.4370924186986495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc([NH3+])n1",
        "std_free_energy": -1.399478554725647,
        "relative_population": 0.2535309425881907
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccnc(N)[nH+]1",
        "std_free_energy": -1.5985521078109741,
        "relative_population": 0.30937663871315974
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.51000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]