[
  {
    "molid": "mol8407",
    "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -5.0801897048950195,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.232499122619629,
        "relative_population": 0.3864525549565203
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.67461109161377,
        "relative_population": 0.6013162929435854
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -0.5335583090782166,
        "relative_population": 0.2020336743210626
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -1.5973652601242065,
        "relative_population": 0.5853683686809977
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -0.584526777267456,
        "relative_population": 0.2125979569979396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.11,
        "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": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5899999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.58999991416931,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]