[
  {
    "molid": "mol30189",
    "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C",
        "std_free_energy": -1.2130656242370605,
        "relative_population": 0.6333807040996506
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C",
        "std_free_energy": -0.6638184785842896,
        "relative_population": 0.36570409543435173
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C",
        "std_free_energy": 9.881258010864258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]