[
  {
    "molid": "mol4741",
    "smiles": "CC1Nc2nc(N)nc(O)c2NC1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]1Nc2nc(N)nc(O)c2N[C@@H]1C",
        "std_free_energy": -7.168593883514404,
        "relative_population": 0.9999738202968067
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1[NH2+]c2nc(N)nc(O)c2N[C@@H]1C",
        "std_free_energy": -0.7927644848823547,
        "relative_population": 0.21620753489568115
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]1Nc2[nH+]c(N)nc(O)c2N[C@@H]1C",
        "std_free_energy": -0.43773049116134644,
        "relative_population": 0.15159382836454444
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H]1Nc2nc(N)nc(O)c2[NH2+][C@@H]1C",
        "std_free_energy": -1.2471787929534912,
        "relative_population": 0.3405810277278825
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[C@@H]1Nc2nc(N)[nH+]c(O)c2N[C@@H]1C",
        "std_free_energy": 0.024842020124197006,
        "relative_population": 0.0954528349954768
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "C[C@@H]1Nc2nc([NH3+])nc(O)c2N[C@@H]1C",
        "std_free_energy": -0.694536566734314,
        "relative_population": 0.19597965208651658
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1Nc2nc(N)nc([O-])c2N[C@@H]1C",
        "std_free_energy": 2.2404890060424805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]