[
  {
    "molid": "mol3721",
    "smiles": "Cc1ncc(CO)c(C)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(CO)c(C)c1[O-]",
        "std_free_energy": -4.038069725036621,
        "relative_population": 0.17578809883959837
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(C)c1O",
        "std_free_energy": -5.583218097686768,
        "relative_population": 0.8242119011604017
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C)c1O",
        "std_free_energy": -3.1537153720855713,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(C)c1[O-]",
        "std_free_energy": 2.5285139083862305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9799995,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.97999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.385,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]