[
  {
    "molid": "mol6474",
    "smiles": "CN(C)c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cccnc1",
        "std_free_energy": -4.872920513153076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc[nH+]c1",
        "std_free_energy": -5.1238694190979,
        "relative_population": 0.831885673973736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1cccnc1",
        "std_free_energy": -3.5248186588287354,
        "relative_population": 0.16811432602626397
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc[nH+]c1",
        "std_free_energy": 14.585716247558594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]