[
  {
    "molid": "mol5127",
    "smiles": "Oc1ccc2nc3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc2nc3ccccc3nc2c1",
        "std_free_energy": -6.387060165405273,
        "relative_population": 0.9998493859281689
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2[nH+]c3ccccc3nc2c1",
        "std_free_energy": 3.511024236679077,
        "relative_population": 0.5033494373356012
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc2nc3ccccc3[nH+]c2c1",
        "std_free_energy": 3.524451494216919,
        "relative_population": 0.4966360071510807
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2nc3ccccc3nc2c1",
        "std_free_energy": -4.423851013183594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]