[
  {
    "molid": "mol2665",
    "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
        "std_free_energy": -3.904813528060913,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
        "std_free_energy": -7.7520856857299805,
        "relative_population": 0.5409510086849879
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1",
        "std_free_energy": -7.477117538452148,
        "relative_population": 0.41090439444260973
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1",
        "std_free_energy": -5.596475601196289,
        "relative_population": 0.9841562017089008
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1",
        "std_free_energy": 4.811919689178467,
        "relative_population": 0.11971731889038792
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1",
        "std_free_energy": 2.816809892654419,
        "relative_population": 0.880282681109612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]