[
  {
    "molid": "mol2664",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1",
        "std_free_energy": -3.9315078258514404,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2n1",
        "std_free_energy": -8.062405586242676,
        "relative_population": 0.37013871716342023
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1",
        "std_free_energy": -8.486787796020508,
        "relative_population": 0.565810975234272
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1",
        "std_free_energy": -5.873382091522217,
        "relative_population": 0.9815488538926415
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CS5)CN3)c2n1",
        "std_free_energy": 7.331178665161133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]