[
  {
    "molid": "mol11412",
    "smiles": "Nc1c(C(=O)O)ncn1C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(C(=O)O)ncn1C1CCCCC1",
        "std_free_energy": -5.760087013244629,
        "relative_population": 0.08734745133802982
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1",
        "std_free_energy": -7.706477165222168,
        "relative_population": 0.6117257190385612
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1",
        "std_free_energy": -6.997060298919678,
        "relative_population": 0.300926829623409
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c(C(=O)O)[nH+]cn1C1CCCCC1",
        "std_free_energy": 1.9177167415618896,
        "relative_population": 0.4908739043756903
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1c(C(=O)O)ncn1C1CCCCC1",
        "std_free_energy": 1.8820304870605469,
        "relative_population": 0.508707673078072
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(C(=O)[O-])ncn1C1CCCCC1",
        "std_free_energy": -7.75936222076416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.983333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.133333333,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]