[
  {
    "molid": "mol2683",
    "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
        "std_free_energy": -4.050966739654541,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
        "std_free_energy": -7.8797383308410645,
        "relative_population": 0.3860047130251346
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1",
        "std_free_energy": -8.194570541381836,
        "relative_population": 0.5288378112409245
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1",
        "std_free_energy": -5.6289567947387695,
        "relative_population": 0.9879718787797396
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1",
        "std_free_energy": 2.085655689239502,
        "relative_population": 0.9221589900278269
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1",
        "std_free_energy": 4.557704925537109,
        "relative_population": 0.07784100997217315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]