[
  {
    "molid": "mol30206",
    "smiles": "COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)C(C2)N(C)CC3)OCO4",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4",
        "std_free_energy": -2.8489768505096436,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)[C@H](C2)[NH+](C)CC3)OCO4",
        "std_free_energy": -7.603982925415039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]