[
  {
    "molid": "mol10234",
    "smiles": "CC1CNc2[nH]c(N)nc(=O)c2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CNc2[nH]c(N)nc(=O)c2N1",
        "std_free_energy": -5.764634132385254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1CNc2[nH]c(N)[nH+]c(=O)c2N1",
        "std_free_energy": -2.7429587841033936,
        "relative_population": 0.23203952857360802
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1C[NH2+]c2[nH]c(N)nc(=O)c2N1",
        "std_free_energy": -2.315342903137207,
        "relative_population": 0.1513041210407422
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]1CNc2[nH]c([NH3+])nc(=O)c2N1",
        "std_free_energy": -2.099033832550049,
        "relative_population": 0.12187339833712567
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]1CNc2[nH]c(N)nc(=O)c2[NH2+]1",
        "std_free_energy": -3.5001702308654785,
        "relative_population": 0.4947829520485242
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1CNc2[n-]c(N)nc(=O)c2N1",
        "std_free_energy": 2.975099563598633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]