[
  {
    "molid": "mol10174",
    "smiles": "CCc1n[nH]c2nc(N)nc(=O)c-2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1n[nH]c2nc(N)nc(=O)c-2n1",
        "std_free_energy": -6.379903793334961,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1n[nH]c2nc(N)[nH+]c(=O)c-2n1",
        "std_free_energy": 1.7794303894042969,
        "relative_population": 0.14548441715302385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc2c(=O)nc(N)nc-2[nH][nH+]1",
        "std_free_energy": 1.4131386280059814,
        "relative_population": 0.20984323326294918
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1n[nH]c2nc(N)nc(=O)c-2[nH+]1",
        "std_free_energy": 0.8133838176727295,
        "relative_population": 0.3822655614060858
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1n[nH]c2nc([NH3+])nc(=O)c-2n1",
        "std_free_energy": 1.9669904708862305,
        "relative_population": 0.1206035718023597
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCc1n[nH]c2[nH+]c(N)nc(=O)c-2n1",
        "std_free_energy": 1.8050590753555298,
        "relative_population": 0.14180321637558158
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1n[n-]c2nc(N)nc(=O)c-2n1",
        "std_free_energy": -3.341355323791504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]