[
  {
    "molid": "mol4800",
    "smiles": "CN(C)c1cnc2cncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cnc2cncnc2n1",
        "std_free_energy": -7.661547660827637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cnc2c[nH+]cnc2n1",
        "std_free_energy": -1.3457788228988647,
        "relative_population": 0.18774700808688002
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1c[nH+]c2cncnc2n1",
        "std_free_energy": -0.9490581154823303,
        "relative_population": 0.12626396141140978
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1cnc2cncnc2n1",
        "std_free_energy": -1.218846082687378,
        "relative_population": 0.16536623407537707
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cnc2cncnc2[nH+]1",
        "std_free_energy": -1.173901915550232,
        "relative_population": 0.15809853020342132
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1cnc2cnc[nH+]c2n1",
        "std_free_energy": -2.003774881362915,
        "relative_population": 0.36252426622291173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]