[
  {
    "molid": "mol6779",
    "smiles": "CNc1nc(O)cnc1C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(O)cnc1C=O",
        "std_free_energy": -7.358531951904297,
        "relative_population": 0.9999804777074336
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(O)c[nH+]c1C=O",
        "std_free_energy": 5.8385210037231445,
        "relative_population": 0.5508571496582917
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(O)cnc1C=O",
        "std_free_energy": 7.181139945983887,
        "relative_population": 0.14386229779654375
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(O)cnc1C=O",
        "std_free_energy": 6.429247856140137,
        "relative_population": 0.305133280561499
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc([O-])cnc1C=O",
        "std_free_energy": -3.710390329360962,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]