[
  {
    "molid": "mol2975",
    "smiles": "O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2",
        "std_free_energy": -7.56342887878418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1)N1CCCC12CC[NH+](c1cnc3ccccc3n1)CC2",
        "std_free_energy": -0.5570975542068481,
        "relative_population": 0.5287786513012942
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2",
        "std_free_energy": 0.45534321665763855,
        "relative_population": 0.1921217229570925
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1)N1CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2",
        "std_free_energy": 0.08190356194972992,
        "relative_population": 0.27909962574161334
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]