[
  {
    "molid": "mol12846",
    "smiles": "Cn1c(N)nc2nc[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc2nc[nH]c2c1=O",
        "std_free_energy": -7.40513801574707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc2nc[nH]c2c1=O",
        "std_free_energy": 1.8226569890975952,
        "relative_population": 0.22650228760937224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc2[nH+]c[nH]c2c1=O",
        "std_free_energy": 1.6648914813995361,
        "relative_population": 0.265209625364439
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c2nc[nH]c2c1=O",
        "std_free_energy": 1.0143636465072632,
        "relative_population": 0.5082880870261889
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(N)nc2nc[n-]c2c1=O",
        "std_free_energy": 1.7246078252792358,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]