[
  {
    "molid": "mol4489",
    "smiles": "NCCn1cnc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCn1cnc2ccccc21",
        "std_free_energy": -2.686776638031006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCn1cnc2ccccc21",
        "std_free_energy": -8.588401794433594,
        "relative_population": 0.9369625904880172
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCn1c[nH+]c2ccccc21",
        "std_free_energy": -5.889486789703369,
        "relative_population": 0.06303740951198278
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCn1c[nH+]c2ccccc21",
        "std_free_energy": -4.566231727600098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]