[
  {
    "molid": "mol7280",
    "smiles": "CNc1nc(N)[nH]c(=O)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N)[nH]c(=O)c1N",
        "std_free_energy": -7.455293655395508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])[nH]c(=O)c1N",
        "std_free_energy": 0.09419815242290497,
        "relative_population": 0.2626730509725139
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(N)[nH]c(=O)c1[NH3+]",
        "std_free_energy": -0.004139881581068039,
        "relative_population": 0.2898165511664348
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)[nH]c(=O)c1N",
        "std_free_energy": 0.022053733468055725,
        "relative_population": 0.28232376792860364
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N)[nH]c(=O)c1N",
        "std_free_energy": 0.5580323338508606,
        "relative_population": 0.16518662993244773
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc(N)[n-]c(=O)c1N",
        "std_free_energy": 1.8376727104187012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]