[
  {
    "molid": "mol13998",
    "smiles": "Oc1onc2c1CCNCC2",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1onc2c1CC[NH2+]CC2",
        "std_free_energy": -11.457963943481445,
        "relative_population": 0.9998568597831252
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1onc2c1CC[NH2+]CC2",
        "std_free_energy": -3.6661808490753174,
        "relative_population": 0.8446473913552679
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[O-]c1o[nH+]c2c1CC[NH2+]CC2",
        "std_free_energy": -1.8082776069641113,
        "relative_population": 0.1317644698955509
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1onc2c1CCNCC2",
        "std_free_energy": -4.447221755981445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6000004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]