[
  {
    "molid": "mol2467",
    "smiles": "Oc1c(CN2CCCCC2)ccc2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1c(C[NH+]2CCCCC2)ccc2cccnc12",
        "std_free_energy": -4.839282989501953,
        "relative_population": 0.7789608674192379
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1c(CN2CCCCC2)ccc2cccnc12",
        "std_free_energy": -3.56320858001709,
        "relative_population": 0.2174320527877901
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1c(CN2CCCCC2)ccc2ccc[nH+]c12",
        "std_free_energy": -6.2752766609191895,
        "relative_population": 0.06911168782791997
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1c(C[NH+]2CCCCC2)ccc2cccnc12",
        "std_free_energy": -8.874204635620117,
        "relative_population": 0.9295046732445359
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1c(C[NH+]2CCCCC2)ccc2ccc[nH+]c12",
        "std_free_energy": -0.09569555521011353,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(CN2CCCCC2)ccc2cccnc12",
        "std_free_energy": 5.3610734939575195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]