[
  {
    "molid": "mol5109",
    "smiles": "Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C",
        "std_free_energy": -4.59431266784668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(cc(C)c3c(C)ccnc32)c1C",
        "std_free_energy": -3.7246429920196533,
        "relative_population": 0.4924138049877992
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(cc(C)c3c(C)cc[nH+]c32)c1C",
        "std_free_energy": -3.7549901008605957,
        "relative_population": 0.5075861950122007
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]