[
  {
    "molid": "mol4635",
    "smiles": "COc1cccc2ncncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2ncncc12",
        "std_free_energy": -7.043707847595215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2nc[nH+]cc12",
        "std_free_energy": 0.4193273186683655,
        "relative_population": 0.3633514858509922
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2[nH+]cncc12",
        "std_free_energy": -0.14151975512504578,
        "relative_population": 0.6366485141490078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]