[
  {
    "molid": "mol3986",
    "smiles": "Cc1cncc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cncc(C)n1",
        "std_free_energy": -12.879570007324219,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cncc(C)[nH+]1",
        "std_free_energy": -3.0269477367401123,
        "relative_population": 0.6204356204093989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]cc(C)n1",
        "std_free_energy": -2.535550117492676,
        "relative_population": 0.379564379590601
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c[nH+]cc(C)[nH+]1",
        "std_free_energy": 21.403371810913086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -4.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -4.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]