[
  {
    "molid": "mol15367",
    "smiles": "Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.3183393478393555,
        "relative_population": 0.26643237614854753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -8.094735145568848,
        "relative_population": 0.5791237938944682
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -6.773049354553223,
        "relative_population": 0.15444382995698427
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.474512577056885,
        "relative_population": 0.5104460989151829
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.432722091674805,
        "relative_population": 0.4895538968144541
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1500001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.15000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]