[
  {
    "molid": "mol97",
    "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21",
        "std_free_energy": -1.8025496006011963,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21",
        "std_free_energy": -6.712406158447266,
        "relative_population": 0.07329034553131268
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN1c2ccccc2CCc2ccccc21",
        "std_free_energy": -9.249617576599121,
        "relative_population": 0.9267096544686874
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH+]1c2ccccc2CCc2ccccc21",
        "std_free_energy": -0.9039050936698914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]