[
  {
    "molid": "mol19691",
    "smiles": "COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2",
        "std_free_energy": -5.413137912750244,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)[nH+]c3cc(OC)c(OC)cc13)CC2",
        "std_free_energy": -4.029714584350586,
        "relative_population": 0.21632066463909513
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)C[NH+](c1nc(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2",
        "std_free_energy": -4.638329982757568,
        "relative_population": 0.3975724826409571
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)CN(c1nc([NH+]3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2",
        "std_free_energy": -4.045547008514404,
        "relative_population": 0.21977280088905246
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)CN(c1[nH+]c(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2",
        "std_free_energy": -3.766950845718384,
        "relative_population": 0.16633405183089542
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]