[
  {
    "molid": "mol6182",
    "smiles": "CC(C)NCC(O)c1cc(O)cc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -3.13812255859375,
        "relative_population": 0.30358741766131836
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": -3.968395233154297,
        "relative_population": 0.6964125823386816
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -9.498894691467285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NC[C@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": 3.4820334911346436,
        "relative_population": 0.725333775280779
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 4.453108787536621,
        "relative_population": 0.2746662247192209
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 13.39091968536377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.114,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.598,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]