[
  {
    "molid": "mol8328",
    "smiles": "c1nc2nc(N3CCCCC3)ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc2nc(N3CCCCC3)ncc2[nH]1",
        "std_free_energy": -7.172942638397217,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1nc2nc(N3CCCCC3)[nH+]cc2[nH]1",
        "std_free_energy": 0.2814289629459381,
        "relative_population": 0.1850198203454166
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1[nH]c2cnc(N3CCCCC3)nc2[nH+]1",
        "std_free_energy": 0.4571835398674011,
        "relative_population": 0.15519903336638619
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc2[nH+]c(N3CCCCC3)ncc2[nH]1",
        "std_free_energy": 0.12189549207687378,
        "relative_population": 0.21702150005150866
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1nc2nc([NH+]3CCCCC3)ncc2[nH]1",
        "std_free_energy": -0.5911351442337036,
        "relative_population": 0.44275964623668856
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1nc2nc(N3CCCCC3)ncc2[n-]1",
        "std_free_energy": 0.9778092503547668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]