[
  {
    "molid": "mol7066",
    "smiles": "CNc1ncc(NC=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(NC=O)c(N)n1",
        "std_free_energy": -6.5342206954956055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc(NC=O)c(N)[nH+]1",
        "std_free_energy": -2.564405918121338,
        "relative_population": 0.09018642849612837
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(NC=O)c(N)n1",
        "std_free_energy": -4.3320488929748535,
        "relative_population": 0.5282247893284002
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(N)c(NC=O)c[nH+]1",
        "std_free_energy": -3.617356300354004,
        "relative_population": 0.25848284751747086
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncc(NC=O)c([NH3+])n1",
        "std_free_energy": -2.8755722045898438,
        "relative_population": 0.12310593465800043
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]