[
  {
    "molid": "mol12960",
    "smiles": "NCCCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCc1ccncc1",
        "std_free_energy": -0.6292178630828857,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCc1ccncc1",
        "std_free_energy": -8.775104522705078,
        "relative_population": 0.9535113514681433
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCc1cc[nH+]cc1",
        "std_free_energy": -6.4206109046936035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.9799995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.51000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]