[
  {
    "molid": "mol7469",
    "smiles": "Oc1ccnc(N2CCCCC2)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccnc(N2CCCCC2)n1",
        "std_free_energy": -6.930901050567627,
        "relative_population": 0.9755759050162708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccnc(N2CCCCC2)[nH+]1",
        "std_free_energy": 1.3963122367858887,
        "relative_population": 0.12186366219024798
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccnc([NH+]2CCCCC2)n1",
        "std_free_energy": -0.3701278567314148,
        "relative_population": 0.7129013061778323
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c(N2CCCCC2)n1",
        "std_free_energy": 1.094909429550171,
        "relative_population": 0.16472965968215178
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccnc(N2CCCCC2)n1",
        "std_free_energy": 0.9890143871307373,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]