[
  {
    "molid": "mol16029",
    "smiles": "Cc1cnc(N)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(N)s1",
        "std_free_energy": -5.115538597106934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(N)s1",
        "std_free_energy": -2.693563938140869,
        "relative_population": 0.370047691092343
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH3+])s1",
        "std_free_energy": -3.225576162338257,
        "relative_population": 0.629952308907657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]