[
  {
    "molid": "mol17042",
    "smiles": "CCc1c(O)c(=O)ccn1CCCn1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1",
        "std_free_energy": -2.6776857376098633,
        "relative_population": 0.05677808819803046
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c(O)c(=O)ccn1CCCn1ccnc1",
        "std_free_energy": -5.487836837768555,
        "relative_population": 0.9432219118019696
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(O)c(=O)ccn1CCCn1cc[nH+]c1",
        "std_free_energy": -6.574276447296143,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1",
        "std_free_energy": 3.660557746887207,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1c([O-])c(=O)ccn1CCCn1ccnc1",
        "std_free_energy": 1.3204879760742188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]