[
  {
    "molid": "mol29876",
    "smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5",
        "std_free_energy": -3.2087669372558594,
        "relative_population": 0.2534669604640755
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5",
        "std_free_energy": -4.288973331451416,
        "relative_population": 0.7465330395359244
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5",
        "std_free_energy": -7.897489547729492,
        "relative_population": 0.9881030238317842
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5",
        "std_free_energy": 1.6208834648132324,
        "relative_population": 0.8718522369241813
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C-]2C(=O)CC[C@@]3(O)[C@H]1C5",
        "std_free_energy": 4.243354797363281,
        "relative_population": 0.06331666875396476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.235,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.015,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]