[
  {
    "molid": "mol3929",
    "smiles": "CN(C)CCC(C1=NCCN1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CC[C@H](C1=NCCN1)c1ccccc1",
        "std_free_energy": 0.38963204622268677,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1",
        "std_free_energy": -7.240254878997803,
        "relative_population": 0.20873007318908285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1",
        "std_free_energy": -8.57285213470459,
        "relative_population": 0.7912699268109172
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[C@H](C1=[NH+]CCN1)c1ccccc1",
        "std_free_energy": -9.614081382751465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.98000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]