[
  {
    "molid": "mol8174",
    "smiles": "CN(C)c1ncc2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc2ncc(O)nc2n1",
        "std_free_energy": -5.748476028442383,
        "relative_population": 0.9840345832308718
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ncc2[nH+]cc(O)nc2n1",
        "std_free_energy": 1.5858229398727417,
        "relative_population": 0.075102089438169
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ncc2ncc(O)nc2[nH+]1",
        "std_free_energy": 0.81772381067276,
        "relative_population": 0.1618949243492534
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)c1ncc2ncc(O)[nH+]c2n1",
        "std_free_energy": 1.624963641166687,
        "relative_population": 0.07221932570806665
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc2ncc(O)nc2n1",
        "std_free_energy": -0.13723568618297577,
        "relative_population": 0.4206945376337569
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CN(C)c1nc2nc(O)cnc2c[nH+]1",
        "std_free_energy": 0.30814242362976074,
        "relative_population": 0.2694893566732424
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ncc2ncc([O-])nc2n1",
        "std_free_energy": -3.6936497688293457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]