[
  {
    "molid": "mol1335",
    "smiles": "Oc1ccnnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccnnc1",
        "std_free_energy": -7.437142372131348,
        "relative_population": 0.9999088060461236
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccn[nH+]c1",
        "std_free_energy": 6.129528999328613,
        "relative_population": 0.3539547264346784
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cc[nH+]nc1",
        "std_free_energy": 5.539457321166992,
        "relative_population": 0.6385759963765675
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccnnc1",
        "std_free_energy": -2.232593536376953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6800003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.68000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.0700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]