[
  {
    "molid": "mol15319",
    "smiles": "COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c([O-])ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4",
        "std_free_energy": -2.969132900238037,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(O)ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4",
        "std_free_energy": -7.67165470123291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]