[
  {
    "molid": "mol19477",
    "smiles": "COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1",
        "std_free_energy": -5.516305923461914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1",
        "std_free_energy": -6.111413955688477,
        "relative_population": 0.7203032339628367
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1",
        "std_free_energy": -5.16544771194458,
        "relative_population": 0.2796967660371633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.01000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]