[
  {
    "molid": "mol34001",
    "smiles": "COC(=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12",
        "std_free_energy": -6.9655046463012695,
        "relative_population": 0.23018038264785617
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -8.05756950378418,
        "relative_population": 0.686034646400265
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -5.95489501953125,
        "relative_population": 0.08378497095187877
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -5.342004299163818,
        "relative_population": 0.5079268635141386
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -5.310290336608887,
        "relative_population": 0.4920712412008296
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]