[
  {
    "molid": "mol7064",
    "smiles": "Nc1nc(O)ncc1NC=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(O)ncc1NC=O",
        "std_free_energy": -7.428710460662842,
        "relative_population": 0.9999993177186517
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]cc1NC=O",
        "std_free_energy": 1.5689243078231812,
        "relative_population": 0.5521973654660837
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(O)ncc1NC=O",
        "std_free_energy": 2.061638355255127,
        "relative_population": 0.3373737887371284
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)ncc1NC=O",
        "std_free_energy": 3.1784584522247314,
        "relative_population": 0.11042884579678786
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])ncc1NC=O",
        "std_free_energy": 1.3004255294799805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]