[
  {
    "molid": "mol2573",
    "smiles": "NCCc1c[nH]c2ccc(O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1c[nH]c2ccc(O)cc12",
        "std_free_energy": -2.3869171142578125,
        "relative_population": 0.37329890587731457
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCc1c[nH]c2ccc([O-])cc12",
        "std_free_energy": -2.9050073623657227,
        "relative_population": 0.6267010941226854
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1c[nH]c2ccc(O)cc12",
        "std_free_energy": -10.854928970336914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCc1c[nH]c2ccc([O-])cc12",
        "std_free_energy": 7.707379341125488,
        "relative_population": 0.9972336699613896
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCc1c[n-]c2ccc([O-])cc12",
        "std_free_energy": 16.04176139831543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.1000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.0100002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 18.875,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]