[
  {
    "molid": "mol7060",
    "smiles": "CCNc1ncnc(O)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ncnc(O)c1N",
        "std_free_energy": -7.245848655700684,
        "relative_population": 0.9999850120756314
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1ncnc(O)c1[NH3+]",
        "std_free_energy": 0.8179358839988708,
        "relative_population": 0.3212419898627682
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1[nH+]cnc(O)c1N",
        "std_free_energy": 1.1760010719299316,
        "relative_population": 0.22455698679207226
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC[NH2+]c1ncnc(O)c1N",
        "std_free_energy": 1.1378135681152344,
        "relative_population": 0.23329809592410347
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCNc1nc[nH+]c(O)c1N",
        "std_free_energy": 1.1926028728485107,
        "relative_population": 0.22085971203201363
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1ncnc([O-])c1N",
        "std_free_energy": 1.2012497186660767,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]