[
  {
    "molid": "mol3693",
    "smiles": "CN(C)c1ccc(N=Nc2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(N=Nc2ccncc2)cc1",
        "std_free_energy": -5.853991508483887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=[NH+]c2ccncc2)cc1",
        "std_free_energy": -2.4342384338378906,
        "relative_population": 0.15966883586245026
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(N=Nc2ccncc2)cc1",
        "std_free_energy": -2.978029489517212,
        "relative_population": 0.2750335114628558
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1",
        "std_free_energy": -3.69848895072937,
        "relative_population": 0.5652976526746939
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(N=Nc2cc[nH+]cc2)cc1",
        "std_free_energy": 3.6251425743103027,
        "relative_population": 0.7303902938010678
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc([NH+]=Nc2ccncc2)cc1",
        "std_free_energy": 4.852008819580078,
        "relative_population": 0.21415772902283234
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]