[
  {
    "molid": "mol13980",
    "smiles": "c1ccc(-c2nn[nH]n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nn[nH]n2)cc1",
        "std_free_energy": -3.6521382331848145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2nn[nH][nH+]2)cc1",
        "std_free_energy": 12.267888069152832,
        "relative_population": 0.3800055645229651
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2n[nH][nH+]n2)cc1",
        "std_free_energy": 13.217347145080566,
        "relative_population": 0.14704325867183093
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2n[nH]n[nH+]2)cc1",
        "std_free_energy": 12.049081802368164,
        "relative_population": 0.47295117680520393
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(-c2nn[n-]n2)cc1",
        "std_free_energy": -8.220728874206543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2800002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.03000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]