[
  {
    "molid": "mol156",
    "smiles": "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1",
        "std_free_energy": -2.899665117263794,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1",
        "std_free_energy": -9.224555969238281,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCC(=O)Nc1ccc(OC[C@H]([OH2+])C[NH2+]C(C)C)c(C(C)=O)c1",
        "std_free_energy": 2.073389768600464,
        "relative_population": 0.9648923550779315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.52000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]