[
  {
    "molid": "mol13982",
    "smiles": "Cc1cc(-c2ncc[nH]2)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ncc[nH]2)n[nH]1",
        "std_free_energy": -5.659523963928223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2[nH]cc[nH+]2)n[nH]1",
        "std_free_energy": -5.216014862060547,
        "relative_population": 0.887529432807802
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ncc[nH]2)[nH+][nH]1",
        "std_free_energy": -3.1502647399902344,
        "relative_population": 0.11247056719219799
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2[nH]cc[nH+]2)[nH+][nH]1",
        "std_free_energy": 6.5999345779418945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]