[
  {
    "molid": "mol13983",
    "smiles": "c1c[nH]c(Cc2ncc[nH]2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c[nH]c(Cc2ncc[nH]2)n1",
        "std_free_energy": -5.607387065887451,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH]c(Cc2[nH]cc[nH+]2)n1",
        "std_free_energy": -7.279747486114502,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1",
        "std_free_energy": -3.102877616882324,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1c[n-]c(Cc2ncc[nH]2)n1",
        "std_free_energy": 8.611614227294922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6100001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.07000017166138,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.65999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]