[
  {
    "molid": "mol8329",
    "smiles": "c1nc(N2CCCCC2)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc(N2CCCCC2)c2[nH]cnc2n1",
        "std_free_energy": -7.13726806640625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1nc([NH+]2CCCCC2)c2[nH]cnc2n1",
        "std_free_energy": -0.07859465479850769,
        "relative_population": 0.33788414460969307
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc2[nH+]cnc(N3CCCCC3)c2[nH]1",
        "std_free_energy": 0.07945661246776581,
        "relative_population": 0.2884875128603279
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc2nc[nH+]c(N3CCCCC3)c2[nH]1",
        "std_free_energy": 0.43830013275146484,
        "relative_population": 0.20150380845876892
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1nc(N2CCCCC2)c2[nH]c[nH+]c2n1",
        "std_free_energy": 0.5958901643753052,
        "relative_population": 0.17212453407121
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1nc(N2CCCCC2)c2[n-]cnc2n1",
        "std_free_energy": 1.3571683168411255,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]