[
  {
    "molid": "mol8154",
    "smiles": "Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C",
        "std_free_energy": -6.036067962646484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)[nH+]c(=N)nc-2n(C)c1C",
        "std_free_energy": -0.2824389338493347,
        "relative_population": 0.10762835535782637
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc(=N)[nH+]c-2n(C)c1C",
        "std_free_energy": -1.805501937866211,
        "relative_population": 0.4936106964609471
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc(=[NH2+])nc-2n(C)c1C",
        "std_free_energy": -0.8331845998764038,
        "relative_population": 0.18668632549513262
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(OC(C)C)nc(=N)nc-2n(C)c1C",
        "std_free_energy": -0.9606930017471313,
        "relative_population": 0.21207462268609398
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]