[
  {
    "molid": "mol8254",
    "smiles": "Cc1nc2nc(N)nc(O)c2[nH]1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1nc2nc(N)nc(O)c2[nH]1",
        "std_free_energy": -7.330192565917969,
        "relative_population": 0.9999658428859485
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc([NH3+])nc(O)c2[nH]1",
        "std_free_energy": -0.46925148367881775,
        "relative_population": 0.28743358185353607
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(N)nc(O)c2[nH]1",
        "std_free_energy": -0.16936510801315308,
        "relative_population": 0.21296023076271145
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)[nH+]c(O)c2[nH]1",
        "std_free_energy": 0.6242280006408691,
        "relative_population": 0.09630423833182401
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1[nH]c2c(O)nc(N)nc2[nH+]1",
        "std_free_energy": -0.8079142570495605,
        "relative_population": 0.40328946811925914
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2nc(N)nc([O-])c2[nH]1",
        "std_free_energy": 0.0179218128323555,
        "relative_population": 0.7918878342696707
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2nc(N)nc(O)c2[n-]1",
        "std_free_energy": 1.3542643785476685,
        "relative_population": 0.20811216573032928
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2nc(N)nc([O-])c2[n-]1",
        "std_free_energy": 13.53044319152832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]