[
  {
    "molid": "mol29817",
    "smiles": "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1",
        "std_free_energy": -6.3239850997924805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)[nH+]1",
        "std_free_energy": 0.5592449903488159,
        "relative_population": 0.1704203171641105
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(OP(=S)(OC)OC)cc(C)[nH+]1",
        "std_free_energy": -0.5630492568016052,
        "relative_population": 0.5235131171432461
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(C)cc(OP(=S)(OC)OC)n1",
        "std_free_energy": -0.02628978341817856,
        "relative_population": 0.3060665656926434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]