[
  {
    "molid": "mol2656",
    "smiles": "COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
        "std_free_energy": -3.144627332687378,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1",
        "std_free_energy": -8.7089262008667,
        "relative_population": 0.5555022216772224
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1",
        "std_free_energy": -8.202018737792969,
        "relative_population": 0.33460982295093783
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1",
        "std_free_energy": -6.147956848144531,
        "relative_population": 0.9794129982560414
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]