[
  {
    "molid": "mol30200",
    "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)N(C)CC2",
        "std_free_energy": -8.553224563598633,
        "relative_population": 0.42152441389884043
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)[NH+](C)CC2",
        "std_free_energy": -8.86816120147705,
        "relative_population": 0.5775611562809628
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2",
        "std_free_energy": -10.483980178833008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]