[
  {
    "molid": "mol5009",
    "smiles": "Oc1cccc2nc3ccccc3cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cccc2nc3ccccc3cc12",
        "std_free_energy": -4.9019622802734375,
        "relative_population": 0.8185802771769315
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cccc2[nH+]c3ccccc3cc12",
        "std_free_energy": -3.3952040672302246,
        "relative_population": 0.18141972282306848
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc2[nH+]c3ccccc3cc12",
        "std_free_energy": -1.9815443754196167,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccc2nc3ccccc3cc12",
        "std_free_energy": 0.2090906798839569,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]