[
  {
    "molid": "mol17835",
    "smiles": "Cc1c(NC2=NCCN2)ccc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(NC2=NCCN2)ccc2nccnc12",
        "std_free_energy": -2.119381904602051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(NC2=NCCN2)ccc2ncc[nH+]c12",
        "std_free_energy": -7.881481170654297,
        "relative_population": 0.12697972899404342
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(NC2=NCCN2)ccc2[nH+]ccnc12",
        "std_free_energy": -7.591893196105957,
        "relative_population": 0.09505346140534358
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(NC2=[NH+]CCN2)ccc2nccnc12",
        "std_free_energy": -9.694137573242188,
        "relative_population": 0.777966809600613
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]