[
  {
    "molid": "mol15374",
    "smiles": "Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-]",
        "std_free_energy": -7.257392406463623,
        "relative_population": 0.24421590681739552
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-]",
        "std_free_energy": -7.9912614822387695,
        "relative_population": 0.5087322129131356
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]",
        "std_free_energy": -7.268938064575195,
        "relative_population": 0.24705188026946892
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-]",
        "std_free_energy": -10.825108528137207,
        "relative_population": 0.889063915110862
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]",
        "std_free_energy": -8.74389362335205,
        "relative_population": 0.11093608488888174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3800001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.38000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]