[
  {
    "molid": "mol6701",
    "smiles": "c1ccc(-c2ncc[nH]2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ncc[nH]2)nc1",
        "std_free_energy": -6.666136741638184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ncc[nH]2)[nH+]c1",
        "std_free_energy": -3.1483309268951416,
        "relative_population": 0.2102480679463208
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH]cc[nH+]2)nc1",
        "std_free_energy": -4.471761703491211,
        "relative_population": 0.7897519320536791
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2[nH]cc[nH+]2)[nH+]c1",
        "std_free_energy": 9.280375480651855,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.600000023841858,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]