[
  {
    "molid": "mol16017",
    "smiles": "CC1CNCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CNCCN1",
        "std_free_energy": -0.9793608784675598,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1CNCC[NH2+]1",
        "std_free_energy": -8.496391296386719,
        "relative_population": 0.4735212320489412
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1C[NH2+]CCN1",
        "std_free_energy": -8.602405548095703,
        "relative_population": 0.5264787679510589
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]1C[NH2+]CC[NH2+]1",
        "std_free_energy": -6.765622138977051,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]