[
  {
    "molid": "mol4940",
    "smiles": "CCN(CC)c1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ncnc2[nH]ncc12",
        "std_free_energy": -7.203291416168213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.249861717224121,
        "relative_population": 0.24633742815688095
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.5624147057533264,
        "relative_population": 0.1238728013770803
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.4737986326217651,
        "relative_population": 0.30816617621369174
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ncnc2[nH]ncc12",
        "std_free_energy": -1.5165413618087769,
        "relative_population": 0.3216235942523471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]