[
  {
    "molid": "mol4738",
    "smiles": "Cc1cnc2nc(N)ncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2nc(N)ncc2n1",
        "std_free_energy": -8.067279815673828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2nc(N)ncc2n1",
        "std_free_energy": -1.9783589839935303,
        "relative_population": 0.19065607529088116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2[nH+]c(N)ncc2n1",
        "std_free_energy": -2.100895881652832,
        "relative_population": 0.2155101589332736
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2nc(N)[nH+]cc2n1",
        "std_free_energy": -1.83571457862854,
        "relative_population": 0.16531070216648858
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc2nc([NH3+])ncc2n1",
        "std_free_energy": -2.3026509284973145,
        "relative_population": 0.26368707984444356
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cnc2nc(N)ncc2[nH+]1",
        "std_free_energy": -1.832838773727417,
        "relative_population": 0.16483598376491315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]