[
  {
    "molid": "mol20894",
    "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(c5ccccn5)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(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -6.045112609863281,
        "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(N4CCN(c5cccc[nH+]5)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -2.294466733932495,
        "relative_population": 0.36812185692377586
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[NH+](c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -2.3778860569000244,
        "relative_population": 0.40014754406931874
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCN(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -1.8316282033920288,
        "relative_population": 0.23173059900690532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]