[
  {
    "molid": "mol29687",
    "smiles": "O=c1[nH]ncc(NCCN2CCOCC2)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]ncc(NCCN2CCOCC2)c1Cl",
        "std_free_energy": -6.172815322875977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]ncc(NCC[NH+]2CCOCC2)c1Cl",
        "std_free_energy": -6.639377593994141,
        "relative_population": 0.9635989820012542
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[nH]ncc([N-]CCN2CCOCC2)c1Cl",
        "std_free_energy": 2.2894370555877686,
        "relative_population": 0.11026560110552229
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]ncc(NCCN2CCOCC2)c1Cl",
        "std_free_energy": 0.2014060765504837,
        "relative_population": 0.8897343988944777
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]