[
  {
    "molid": "mol33182",
    "smiles": "COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1",
        "std_free_energy": -7.738260269165039,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1",
        "std_free_energy": 1.290622353553772,
        "relative_population": 0.906737499920249
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)c1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1",
        "std_free_energy": 3.9212088584899902,
        "relative_population": 0.06531792412706179
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COC(=O)c1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1",
        "std_free_energy": 9.647768020629883,
        "relative_population": 0.9900212161869354
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "COC(=O)c1ccc([NH+]=[NH+]c2ccc([NH+](C)C)cc2)cc1",
        "std_free_energy": 13.862934112548828,
        "relative_population": 0.9979760021686609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.09999990463257,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]