[
  {
    "molid": "mol25789",
    "smiles": "CCNc1nc(O)nc(NCC)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCNc1nc(O)nc(NCC)n1",
        "std_free_energy": -6.78667688369751,
        "relative_population": 0.9999407286804484
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(O)[nH+]c(NCC)n1",
        "std_free_energy": -0.15265727043151855,
        "relative_population": 0.16277729518796946
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(O)nc(NCC)[nH+]1",
        "std_free_energy": -0.3805645704269409,
        "relative_population": 0.20444321903339
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc(O)nc([NH2+]CC)n1",
        "std_free_energy": -1.4358282089233398,
        "relative_population": 0.5873106627387547
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1nc([O-])nc(NCC)n1",
        "std_free_energy": 1.0198925733566284,
        "relative_population": 0.8926264432338485
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[N-]c1nc(O)nc(NCC)n1",
        "std_free_energy": 3.137746810913086,
        "relative_population": 0.1073735567661515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]