[
  {
    "molid": "mol17457",
    "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.906367301940918,
        "relative_population": 0.39089283839796785
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.958744764328003,
        "relative_population": 0.4119124860203478
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -3.222125291824341,
        "relative_population": 0.19719467558168433
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -9.641691207885742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.795,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.42999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]