[
  {
    "molid": "mol3107",
    "smiles": "Cc1ccc(CNCCN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(CNCCN)cc1",
        "std_free_energy": -1.6395411491394043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C[NH2+]CCN)cc1",
        "std_free_energy": -7.768982410430908,
        "relative_population": 0.5450978380484862
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(CNCC[NH3+])cc1",
        "std_free_energy": -7.588099479675293,
        "relative_population": 0.4549021619515139
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(C[NH2+]CC[NH3+])cc1",
        "std_free_energy": -8.811813354492188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.51000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]