[
  {
    "molid": "mol33636",
    "smiles": "CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1",
        "std_free_energy": -4.085224151611328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(Cc1ccc(Cl)s1)c1ccccn1",
        "std_free_energy": -8.161711692810059,
        "relative_population": 0.8236050895780036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCN(Cc1ccc(Cl)s1)c1cccc[nH+]1",
        "std_free_energy": -5.707522392272949,
        "relative_population": 0.07077471854761017
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](Cc1ccc(Cl)s1)c1ccccn1",
        "std_free_energy": -6.107870101928711,
        "relative_population": 0.10562019187438616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]