[
  {
    "molid": "mol7011",
    "smiles": "Cc1ncc(C(N)=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(C(N)=O)c(N)n1",
        "std_free_energy": -7.061243057250977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(C(N)=O)c(N)[nH+]1",
        "std_free_energy": -1.5456907749176025,
        "relative_population": 0.3580882474489566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c(C(N)=O)c[nH+]1",
        "std_free_energy": -1.58103346824646,
        "relative_population": 0.3709703538324649
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(C(N)=O)c([NH3+])n1",
        "std_free_energy": -1.26681387424469,
        "relative_population": 0.2709413987185785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]