[
  {
    "molid": "mol9797",
    "smiles": "CN(C)N=Cc1[nH]nnc1NC(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)N=Cc1[nH]nnc1NC(N)=O",
        "std_free_energy": -7.051624298095703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)N=Cc1[nH]nnc1NC(N)=O",
        "std_free_energy": 0.6355388760566711,
        "relative_population": 0.4151599946589033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)[NH+]=Cc1[nH]nnc1NC(N)=O",
        "std_free_energy": 2.4482405185699463,
        "relative_population": 0.06775934153691998
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)N=Cc1[nH]n[nH+]c1NC(N)=O",
        "std_free_energy": 1.2671726942062378,
        "relative_population": 0.22074984935987604
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)N=Cc1[nH][nH+]nc1NC(N)=O",
        "std_free_energy": 0.9727264046669006,
        "relative_population": 0.29633081444430065
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)N=Cc1[n-]nnc1NC(N)=O",
        "std_free_energy": -3.3215041160583496,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]