[
  {
    "molid": "mol25852",
    "smiles": "CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -7.739066123962402,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -8.101517677307129,
        "relative_population": 0.3565687051741524
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -7.629998207092285,
        "relative_population": 0.22251788323297272
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1",
        "std_free_energy": -8.04964542388916,
        "relative_population": 0.33854420993803463
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": -6.636202335357666,
        "relative_population": 0.08236920165484024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]