[
  {
    "molid": "mol4270",
    "smiles": "CCNc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(N)nc(N)n1",
        "std_free_energy": -6.835875511169434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(N)nc(N)[nH+]1",
        "std_free_energy": -2.143625020980835,
        "relative_population": 0.1782542309022274
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(N)nc(N)n1",
        "std_free_energy": -2.8181662559509277,
        "relative_population": 0.3499366120874098
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(N)[nH+]c(N)n1",
        "std_free_energy": -2.3126916885375977,
        "relative_population": 0.21108849694499518
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(N)nc([NH3+])n1",
        "std_free_energy": -2.5238637924194336,
        "relative_population": 0.26072066006536765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.77000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]