[
  {
    "molid": "mol20843",
    "smiles": "CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12",
        "std_free_energy": -2.953057289123535,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCC[NH2+]Cc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12",
        "std_free_energy": -8.255715370178223,
        "relative_population": 0.9916695781658915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]