[
  {
    "molid": "mol17035",
    "smiles": "Cc1cc(=O)c(O)c(CN2CCCCC2)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(=O)c(O)c(CN2CCCCC2)n1C",
        "std_free_energy": -4.470254421234131,
        "relative_population": 0.344761892582305
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C",
        "std_free_energy": -5.112399101257324,
        "relative_population": 0.655238107417695
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C",
        "std_free_energy": -9.076799392700195,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(=[OH+])c(O)c(C[NH+]2CCCCC2)n1C",
        "std_free_energy": 0.34856128692626953,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(=O)c([O-])c(CN2CCCCC2)n1C",
        "std_free_energy": 3.3461639881134033,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]