[
  {
    "molid": "mol16018",
    "smiles": "CN1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCNCC1",
        "std_free_energy": -2.0966031551361084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH2+]CC1",
        "std_free_energy": -8.740838050842285,
        "relative_population": 0.7246750937181503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCNCC1",
        "std_free_energy": -7.773066520690918,
        "relative_population": 0.27532490628184964
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH2+]CC1",
        "std_free_energy": -5.783993721008301,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.85000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]