[
  {
    "molid": "mol8112",
    "smiles": "CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1",
        "std_free_energy": -6.925892353057861,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH+](C)C)c2ncc(=O)[nH]c2n1",
        "std_free_energy": -1.5806715488433838,
        "relative_population": 0.3469718304995662
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH+](C)C)nc2[nH]c(=O)cnc12",
        "std_free_energy": -1.5856698751449585,
        "relative_population": 0.3487104504009498
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc2[nH]c(=O)cnc2c(N(C)C)[nH+]1",
        "std_free_energy": -0.509270191192627,
        "relative_population": 0.11884762838119399
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2[nH+]1",
        "std_free_energy": -0.6857389211654663,
        "relative_population": 0.14178487851117308
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N(C)C)c2ncc(=O)[n-]c2n1",
        "std_free_energy": 2.0263960361480713,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]