[
  {
    "molid": "mol12791",
    "smiles": "Nc1nc2nc[nH]c2c(N)[n+]1[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2nc[nH]c2c(N)[n+]1[O-]",
        "std_free_energy": -7.560827732086182,
        "relative_population": 0.999991941803234
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2nc[nH]c2c(N)[n+]1O",
        "std_free_energy": -0.6169314384460449,
        "relative_population": 0.8858810763388362
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c2[nH]cnc2nc([NH3+])[n+]1[O-]",
        "std_free_energy": 2.1979663372039795,
        "relative_population": 0.05307388188104505
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2nc[n-]c2c(N)[n+]1[O-]",
        "std_free_energy": -0.25532734394073486,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]