[
  {
    "molid": "mol4279",
    "smiles": "CCNc1nc(NCC)nc(NCC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(NCC)nc(NCC)n1",
        "std_free_energy": -5.7689619064331055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(NCC)nc([NH2+]CC)n1",
        "std_free_energy": -3.3176822662353516,
        "relative_population": 0.5669067609276801
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(NCC)[nH+]c(NCC)n1",
        "std_free_energy": -3.048440456390381,
        "relative_population": 0.4330932390723199
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]