[
  {
    "molid": "mol13402",
    "smiles": "CN(C)c1ccnc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cc[nH+]c2c([O-])cccc12",
        "std_free_energy": -7.166823863983154,
        "relative_population": 0.9065422258375937
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)c1ccnc2c(O)cccc12",
        "std_free_energy": -4.868673801422119,
        "relative_population": 0.09105716970068217
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccnc2c(O)cccc12",
        "std_free_energy": -7.832509517669678,
        "relative_population": 0.1786758812263683
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]c2c(O)cccc12",
        "std_free_energy": -9.357853889465332,
        "relative_population": 0.8213241187735304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]