[
  {
    "molid": "mol19868",
    "smiles": "COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC",
        "std_free_energy": -8.654021263122559,
        "relative_population": 0.8215966533714699
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@H](O)COc2ccc(Cc3[nH]cc(C(C)=O)[nH+]3)cc2)cc1OC",
        "std_free_energy": -7.126818656921387,
        "relative_population": 0.17840334662853005
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3[nH]cc(C(C)=O)[nH+]3)cc2)cc1OC",
        "std_free_energy": -5.394489288330078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]