[
  {
    "molid": "mol15821",
    "smiles": "c1ccc2[nH]c(-c3ccncc3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2[nH]c(-c3ccncc3)nc2c1",
        "std_free_energy": -6.660109043121338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2[nH+]c(-c3ccncc3)[nH]c2c1",
        "std_free_energy": -1.5379278659820557,
        "relative_population": 0.31431871038186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1",
        "std_free_energy": -2.3179333209991455,
        "relative_population": 0.6856812896181401
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc2[nH+]c(-c3cc[nH+]cc3)[nH]c2c1",
        "std_free_energy": 7.398479461669922,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc2[n-]c(-c3ccncc3)nc2c1",
        "std_free_energy": 3.03085994720459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]