[
  {
    "molid": "mol33180",
    "smiles": "CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1",
        "std_free_energy": -6.374302864074707,
        "relative_population": 0.9998829288002722
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1",
        "std_free_energy": 2.573357105255127,
        "relative_population": 0.15209412130600533
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1",
        "std_free_energy": 2.8184261322021484,
        "relative_population": 0.11903654197344878
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1",
        "std_free_energy": 1.00803804397583,
        "relative_population": 0.7276488694129749
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1",
        "std_free_energy": 7.0609965324401855,
        "relative_population": 0.8779269576839995
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1",
        "std_free_energy": 9.681596755981445,
        "relative_population": 0.06387724373855791
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc(N=Nc2ccc([O-])cc2)cc1",
        "std_free_energy": -1.8284684419631958,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.80999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.29999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]