[
  {
    "molid": "mol8105",
    "smiles": "CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2",
        "std_free_energy": -6.581194877624512,
        "relative_population": 0.9980193532207345
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2",
        "std_free_energy": -1.9992716312408447,
        "relative_population": 0.2572648952264534
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2",
        "std_free_energy": -2.7416865825653076,
        "relative_population": 0.5405143715661217
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN1CC2=C([NH+]=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2",
        "std_free_energy": -1.7584978342056274,
        "relative_population": 0.20221520018212724
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=[NH+]2",
        "std_free_energy": 10.923080444335938,
        "relative_population": 0.8466462417710668
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCN1CC2=C([NH+]=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2",
        "std_free_energy": 12.864117622375488,
        "relative_population": 0.12154028469736577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]