[
  {
    "molid": "mol3046",
    "smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21",
        "std_free_energy": -4.2243499755859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21",
        "std_free_energy": -5.725083827972412,
        "relative_population": 0.055578478396689356
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccccc21",
        "std_free_energy": -8.557860374450684,
        "relative_population": 0.9444215216033107
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21",
        "std_free_energy": 0.21943499147891998,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.275,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      },
      {
        "pka_value": 3.451,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]