[
  {
    "molid": "mol3011",
    "smiles": "O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2",
        "std_free_energy": -7.757430553436279,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2",
        "std_free_energy": -0.3657445013523102,
        "relative_population": 0.17516292183896293
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2",
        "std_free_energy": 0.012175701558589935,
        "relative_population": 0.12003655481530837
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1N(Cc2cccc3[nH]ccc23)CCCC12CC[NH+](c1cnc3ccccc3n1)CC2",
        "std_free_energy": -1.757942795753479,
        "relative_population": 0.7048005233457286
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]