[
  {
    "molid": "mol20898",
    "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -3.8855795860290527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+](C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -6.462482452392578,
        "relative_population": 0.16227746070209428
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CC[NH+](C)C)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -8.103861808776855,
        "relative_population": 0.8377225392979057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]