[
  {
    "molid": "mol12511",
    "smiles": "CNCCNCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCNCCN",
        "std_free_energy": 0.7604781985282898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCCNCC[NH3+]",
        "std_free_energy": -6.72932243347168,
        "relative_population": 0.269414176863786
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]CCNCCN",
        "std_free_energy": -7.401904106140137,
        "relative_population": 0.5278602439097471
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNCC[NH2+]CCN",
        "std_free_energy": -6.444925785064697,
        "relative_population": 0.20272557922646692
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+]CCNCC[NH3+]",
        "std_free_energy": -15.099745750427246,
        "relative_population": 0.9977528454174195
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH2+]CC[NH2+]CC[NH3+]",
        "std_free_energy": -10.259408950805664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.64,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6399998664856,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]