[
  {
    "molid": "mol17039",
    "smiles": "CCN(CC)CCn1ccc(=O)c(O)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCn1ccc(=O)c([O-])c1C",
        "std_free_energy": -3.433946132659912,
        "relative_population": 0.43935441967179734
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCn1ccc(=O)c(O)c1C",
        "std_free_energy": -3.6777286529541016,
        "relative_population": 0.5606455803282027
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCn1ccc(=O)c(O)c1C",
        "std_free_energy": -9.016244888305664,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCn1ccc(=[OH+])c(O)c1C",
        "std_free_energy": 0.5254807472229004,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCn1ccc(=O)c([O-])c1C",
        "std_free_energy": 3.652322292327881,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]