[
  {
    "molid": "mol4947",
    "smiles": "CCCCCCCCNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.080426216125488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.4611374139785767,
        "relative_population": 0.3110038665636124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.3783992528915405,
        "relative_population": 0.28630772207071814
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCCCC[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.355384111404419,
        "relative_population": 0.27979355907165415
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCCCCCNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.5326611995697021,
        "relative_population": 0.12289485229401537
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]