[
  {
    "molid": "mol5089",
    "smiles": "Cc1cnc2c(ccc3c(C)ccnc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(ccc3c(C)ccnc32)c1",
        "std_free_energy": -5.4962263107299805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1",
        "std_free_energy": -2.9179067611694336,
        "relative_population": 0.48188847329428697
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1",
        "std_free_energy": -2.990384578704834,
        "relative_population": 0.518111526705713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5700002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]