[
  {
    "molid": "mol12848",
    "smiles": "COc1nc(N)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)c2[nH]cnc2n1",
        "std_free_energy": -7.251135349273682,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc([NH3+])c2[nH]cnc2n1",
        "std_free_energy": 0.9275530576705933,
        "relative_population": 0.21558631703571549
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc2nc[nH]c2c(N)[nH+]1",
        "std_free_energy": 0.9779365062713623,
        "relative_population": 0.2049934287683757
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)c2[nH]c[nH+]c2n1",
        "std_free_energy": 0.6415198445320129,
        "relative_population": 0.2869748512390917
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc(N)c2[nH]cnc2[nH+]1",
        "std_free_energy": 0.6226364374160767,
        "relative_population": 0.2924454029568169
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc(N)c2[n-]cnc2n1",
        "std_free_energy": 0.6581594347953796,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]