[
  {
    "molid": "mol7642",
    "smiles": "Cn1nnc(N)c1C(N)=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]nc(N)c1C(N)=O",
        "std_free_energy": 3.834806442260742,
        "relative_population": 0.40853843323621924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nnc([NH3+])c1C(N)=O",
        "std_free_energy": 4.418116092681885,
        "relative_population": 0.22798420340957504
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(N)c1C(N)=O",
        "std_free_energy": 3.9516754150390625,
        "relative_population": 0.3634773633542057
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1[nH+][nH+]c(N)c1C(N)=O",
        "std_free_energy": 13.63971996307373,
        "relative_population": 0.8768177742687888
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1n[nH+]c([NH3+])c1C(N)=O",
        "std_free_energy": 16.160675048828125,
        "relative_population": 0.07048106569061557
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1[nH+]nc([NH3+])c1C(N)=O",
        "std_free_energy": 16.45138168334961,
        "relative_population": 0.052701160040595524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]