[
  {
    "molid": "mol12847",
    "smiles": "Cn1c(N)nc(=O)c2[nH]cnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(=O)c2[nH]cnc21",
        "std_free_energy": -6.684179782867432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(=O)c2[nH]cnc21",
        "std_free_energy": -1.1887061595916748,
        "relative_population": 0.36823371289531015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(=O)c2[nH]cnc21",
        "std_free_energy": -1.0074143409729004,
        "relative_population": 0.30717757708681387
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)nc(=O)c2[nH]c[nH+]c21",
        "std_free_energy": -1.062547206878662,
        "relative_population": 0.32458871001787587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]