[
  {
    "molid": "mol4211",
    "smiles": "COc1cc(C)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C)ncn1",
        "std_free_energy": -7.031774520874023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C)nc[nH+]1",
        "std_free_energy": 0.2963729202747345,
        "relative_population": 0.4874863498173113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C)[nH+]cn1",
        "std_free_energy": 0.2463078647851944,
        "relative_population": 0.5125136501826886
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]