[
  {
    "molid": "mol6778",
    "smiles": "Nc1cnc(C=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(C=O)c(N)n1",
        "std_free_energy": -8.128575325012207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cnc1C=O",
        "std_free_energy": -1.4989731311798096,
        "relative_population": 0.2794422542451423
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc(C=O)c([NH3+])n1",
        "std_free_energy": -1.5326673984527588,
        "relative_population": 0.2890182788558599
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc(C=O)c(N)[nH+]1",
        "std_free_energy": -1.0868291854858398,
        "relative_population": 0.18505474898972846
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(C=O)c(N)n1",
        "std_free_energy": -1.3734774589538574,
        "relative_population": 0.24648471790926935
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.57000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]