[
  {
    "molid": "mol17847",
    "smiles": "COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)cn1",
        "std_free_energy": -3.9980034828186035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCCOc1ccc(-c2nc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)cc[nH+]2)cn1",
        "std_free_energy": -6.170084476470947,
        "relative_population": 0.05381593021412494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCC[NH2+]C3)CNC4=O)n2)cn1",
        "std_free_energy": -8.959569931030273,
        "relative_population": 0.8757275079239728
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]