[
  {
    "molid": "mol18892",
    "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1",
        "std_free_energy": -4.506416320800781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3c[nH+]c([N+](=O)[O-])n3)c2c1",
        "std_free_energy": -5.5710768699646,
        "relative_population": 0.07112327980632013
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1",
        "std_free_energy": -7.64455509185791,
        "relative_population": 0.5656032883882062
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])[nH+]3)c2c1",
        "std_free_energy": -5.355876445770264,
        "relative_population": 0.05735237656926192
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCCn3cnc([N+](=O)[O-])n3)c2c1",
        "std_free_energy": -7.029989242553711,
        "relative_population": 0.3059210552362117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]