[
  {
    "molid": "mol15600",
    "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1",
        "std_free_energy": -2.121523857116699,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1-c1ccccc1",
        "std_free_energy": -6.8725385665893555,
        "relative_population": 0.224114645632259
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1-c1ccccc1",
        "std_free_energy": -8.114385604858398,
        "relative_population": 0.775885354367741
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1-c1ccccc1",
        "std_free_energy": -2.8580899238586426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.67,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.67000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]