[
  {
    "molid": "mol4876",
    "smiles": "CN(C)c1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2nc[nH]c12",
        "std_free_energy": -7.50313663482666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 0.14414429664611816,
        "relative_population": 0.21034642125990965
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2nc[nH]c12",
        "std_free_energy": -0.3796311914920807,
        "relative_population": 0.35514682118098606
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncnc2nc[nH]c12",
        "std_free_energy": 0.10112710297107697,
        "relative_population": 0.21959237576692267
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 0.12266036868095398,
        "relative_population": 0.21491438179218159
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ncnc2nc[n-]c12",
        "std_free_energy": 1.5762696266174316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]