[
  {
    "molid": "mol3574",
    "smiles": "CN(C)CCN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN1CCCCC1",
        "std_free_energy": -1.6004786491394043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN1CCCCC1",
        "std_free_energy": -8.013906478881836,
        "relative_population": 0.39935449408969464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+]1CCCCC1",
        "std_free_energy": -8.422061920166016,
        "relative_population": 0.6006455059103053
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+]1CCCCC1",
        "std_free_energy": -7.718748092651367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.403,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.43000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.975,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.96999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.97499990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]