[
  {
    "molid": "mol4880",
    "smiles": "O=Cc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Cc1ncnc2nc[nH]c12",
        "std_free_energy": -6.558226585388184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=Cc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 4.288288116455078,
        "relative_population": 0.2450587862076179
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=Cc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 4.015836238861084,
        "relative_population": 0.32180636156718134
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=Cc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 3.7187371253967285,
        "relative_population": 0.4331348522252008
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Cc1ncnc2nc[n-]c12",
        "std_free_energy": -1.703315019607544,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]