[
  {
    "molid": "mol16196",
    "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -5.159226417541504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -7.568403720855713,
        "relative_population": 0.3712408829484945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -8.06212329864502,
        "relative_population": 0.6082407110147261
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": 0.05694019794464111,
        "relative_population": 0.1365692947925522
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -0.6250590085983276,
        "relative_population": 0.2701105572578111
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -1.4119617938995361,
        "relative_population": 0.5933201479496367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.04,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.91000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]