[
  {
    "molid": "mol140",
    "smiles": "CC(CN(C)C)CN1c2ccccc2CCc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21",
        "std_free_energy": -2.3918533325195312,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C",
        "std_free_energy": -9.523193359375,
        "relative_population": 0.9633064897905178
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]