[
  {
    "molid": "mol15081",
    "smiles": "CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(CC[C@H](c1ccccc1)c1ccccn1)C(C)C",
        "std_free_energy": -0.14711591601371765,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C",
        "std_free_energy": -9.56753158569336,
        "relative_population": 0.9860455231535185
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH+](CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C",
        "std_free_energy": -2.1026806831359863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]