[
  {
    "molid": "mol7654",
    "smiles": "O=Cc1c[nH]nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Cc1c[nH]nn1",
        "std_free_energy": -4.449152946472168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=Cc1c[nH]n[nH+]1",
        "std_free_energy": 7.094283103942871,
        "relative_population": 0.53865109097422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=Cc1c[nH][nH+]n1",
        "std_free_energy": 7.249196529388428,
        "relative_population": 0.46134890902578
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Cc1c[n-]nn1",
        "std_free_energy": -3.251295804977417,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]