[
  {
    "molid": "mol3615",
    "smiles": "NCc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1cccnc1",
        "std_free_energy": -4.129691123962402,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1cccnc1",
        "std_free_energy": -8.426721572875977,
        "relative_population": 0.966676019699995
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]Cc1ccc[nH+]c1",
        "std_free_energy": -1.912756323814392,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]