[
  {
    "molid": "mol1984",
    "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
        "std_free_energy": -5.214114665985107,
        "relative_population": 0.5798703860951226
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3",
        "std_free_energy": -3.4859542846679688,
        "relative_population": 0.10299126975734361
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3",
        "std_free_energy": -4.610648155212402,
        "relative_population": 0.3171383441475336
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
        "std_free_energy": -7.011375427246094,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3",
        "std_free_energy": -0.25406789779663086,
        "relative_population": 0.7759204190299758
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3",
        "std_free_energy": 0.98958820104599,
        "relative_population": 0.2237196853004318
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]