[
  {
    "molid": "mol3692",
    "smiles": "CN(C)c1ccc(N=Nc2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(N=Nc2ccccn2)cc1",
        "std_free_energy": -7.283374786376953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(N=Nc2ccccn2)cc1",
        "std_free_energy": -1.419890284538269,
        "relative_population": 0.450808321052022
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=Nc2cccc[nH+]2)cc1",
        "std_free_energy": -1.2423009872436523,
        "relative_population": 0.3774555989562082
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=[NH+]c2ccccn2)cc1",
        "std_free_energy": -0.454806923866272,
        "relative_population": 0.1717360799917698
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(N=[NH+]c2ccccn2)cc1",
        "std_free_energy": 10.373115539550781,
        "relative_population": 0.2891356309951414
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc([NH+]=[NH+]c2ccccn2)cc1",
        "std_free_energy": 10.25528335571289,
        "relative_population": 0.32529357206418297
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc([NH+]=Nc2ccccn2)cc1",
        "std_free_energy": 11.043967247009277,
        "relative_population": 0.14782722334267587
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CN(C)c1ccc(N=[NH+]c2cccc[nH+]2)cc1",
        "std_free_energy": 10.62605094909668,
        "relative_population": 0.22451903227648812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]