[
  {
    "molid": "mol20890",
    "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)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(N4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -5.128951072692871,
        "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(N4CC[NH+](C)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -7.313081741333008,
        "relative_population": 0.9344522850709333
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -4.655899524688721,
        "relative_population": 0.06554771492906679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]