[
  {
    "molid": "mol30187",
    "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4",
        "std_free_energy": -1.3366286754608154,
        "relative_population": 0.27004427426801114
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4",
        "std_free_energy": -1.5811374187469482,
        "relative_population": 0.34484487133740394
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4",
        "std_free_energy": -1.691573977470398,
        "relative_population": 0.3851108543945849
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4",
        "std_free_energy": -8.200356483459473,
        "relative_population": 0.46400608159209256
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4",
        "std_free_energy": -8.333172798156738,
        "relative_population": 0.5299135996438521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]