[
  {
    "molid": "mol136",
    "smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -2.0277538299560547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -9.059986114501953,
        "relative_population": 0.9429625423105871
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21",
        "std_free_energy": -6.25466775894165,
        "relative_population": 0.05703745768941299
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "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": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.485,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]