[
  {
    "molid": "mol4769",
    "smiles": "Cc1cnc2c(n1)CNC(O)=N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(n1)CNC(O)=N2",
        "std_free_energy": -7.304074764251709,
        "relative_population": 0.9999195478096529
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c([nH+]1)CNC(O)=N2",
        "std_free_energy": 0.42151814699172974,
        "relative_population": 0.5491558019687127
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(n1)CNC(O)=N2",
        "std_free_energy": 1.0996983051300049,
        "relative_population": 0.2787184229337995
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc2c(n1)CNC(O)=[NH+]2",
        "std_free_energy": 1.581937313079834,
        "relative_population": 0.17208060959332222
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cnc2c([nH+]1)CNC(O)=[NH+]2",
        "std_free_energy": 18.505735397338867,
        "relative_population": 0.4330382882782211
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1c[nH+]c2c([nH+]1)CNC(O)=N2",
        "std_free_energy": 19.452760696411133,
        "relative_population": 0.1679725965972161
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1c[nH+]c2c(n1)CNC(O)=[NH+]2",
        "std_free_energy": 18.587627410888672,
        "relative_population": 0.39898911512456275
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2c(n1)CNC([O-])=N2",
        "std_free_energy": -0.08994109183549881,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]