[
  {
    "molid": "mol144",
    "smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
        "std_free_energy": -2.248565912246704,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21",
        "std_free_energy": -6.702787399291992,
        "relative_population": 0.06168985645662265
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
        "std_free_energy": -9.424748420715332,
        "relative_population": 0.9383101435433773
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]