[
  {
    "molid": "mol25537",
    "smiles": "COC(=O)c1ncn(C2CCCCC2)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ncn(C2CCCCC2)c1N",
        "std_free_energy": -6.53481388092041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=[OH+])c1ncn(C2CCCCC2)c1N",
        "std_free_energy": 2.8616392612457275,
        "relative_population": 0.07234618086272075
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ncn(C2CCCCC2)c1[NH3+]",
        "std_free_energy": 0.7113628387451172,
        "relative_population": 0.6212534229751568
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)c1[nH+]cn(C2CCCCC2)c1N",
        "std_free_energy": 1.418209195137024,
        "relative_population": 0.30640039616212233
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]