[
  {
    "molid": "mol36413",
    "smiles": "CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
        "std_free_energy": -5.819089889526367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2",
        "std_free_energy": -4.114907264709473,
        "relative_population": 0.7701246062400162
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
        "std_free_energy": -2.836395740509033,
        "relative_population": 0.2144423213000943
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2",
        "std_free_energy": 4.21297025680542,
        "relative_population": 0.9998447198166271
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2",
        "std_free_energy": 8.2816162109375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.7600002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]