[
  {
    "molid": "mol14515",
    "smiles": "c1cc(C2CCCN2)nc(C2CCCN2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1",
        "std_free_energy": 1.2843074798583984,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1",
        "std_free_energy": -7.654336929321289,
        "relative_population": 0.9509304795844201
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.7775002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]