[
  {
    "molid": "mol4875",
    "smiles": "CN(C)c1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc2[nH]cnc2n1",
        "std_free_energy": -7.4441609382629395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": 0.31164470314979553,
        "relative_population": 0.17377533312287033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": 0.21084637939929962,
        "relative_population": 0.19220482489120255
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": 0.10865233838558197,
        "relative_population": 0.21288575083025768
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc2[nH]cnc2n1",
        "std_free_energy": -0.5735433101654053,
        "relative_population": 0.42113409115566947
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ncc2[n-]cnc2n1",
        "std_free_energy": 0.7488141059875488,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]