[
  {
    "molid": "mol8177",
    "smiles": "CN(C)c1ncnc2nc(O)cnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2nc(O)cnc12",
        "std_free_energy": -5.793132781982422,
        "relative_population": 0.9963501487544231
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2nc(O)cnc12",
        "std_free_energy": 1.1498632431030273,
        "relative_population": 0.3254110254307351
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncnc2nc(O)cnc12",
        "std_free_energy": 1.1645560264587402,
        "relative_population": 0.32066478485848526
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2nc(O)cnc12",
        "std_free_energy": 1.4504550695419312,
        "relative_population": 0.24092778721363908
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2nc(O)c[nH+]c12",
        "std_free_energy": 2.723646879196167,
        "relative_population": 0.06744452720523508
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ncnc2nc([O-])cnc12",
        "std_free_energy": -4.387432098388672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]