[
  {
    "molid": "mol17037",
    "smiles": "CCc1c(O)c(=O)ccn1CCN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(O)c(=O)ccn1CCN1CCCCC1",
        "std_free_energy": -4.476937770843506,
        "relative_population": 0.6583998589455635
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": -3.8207662105560303,
        "relative_population": 0.34160014105443653
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": -8.957199096679688,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1",
        "std_free_energy": 1.2251579761505127,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1c([O-])c(=O)ccn1CCN1CCCCC1",
        "std_free_energy": 3.1427581310272217,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]