[
  {
    "molid": "mol15699",
    "smiles": "O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CC(c1ncc[nH]1)c1[nH]cc[nH+]1",
        "std_free_energy": -10.786409378051758,
        "relative_population": 0.9986818437764394
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": -6.131518840789795,
        "relative_population": 0.9644667408990034
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": 2.303800106048584,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]