[
  {
    "molid": "mol12977",
    "smiles": "O=C(O)/C=C/c1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])/C=C/c1c[nH]c[nH+]1",
        "std_free_energy": -8.728022575378418,
        "relative_population": 0.9823924847941538
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)/C=C/c1c[nH]c[nH+]1",
        "std_free_energy": -1.585457444190979,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])/C=C/c1c[nH]cn1",
        "std_free_energy": -10.175102233886719,
        "relative_population": 0.9999998926168664
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])/C=C/c1c[n-]cn1",
        "std_free_energy": 6.536690711975098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]