[
  {
    "molid": "mol30210",
    "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[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(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)[NH+](C)CC2",
        "std_free_energy": -8.53690242767334,
        "relative_population": 0.6148898849361002
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)N(C)CC2",
        "std_free_energy": -8.037910461425781,
        "relative_population": 0.37332570285966604
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2",
        "std_free_energy": -9.128514289855957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]