[
  {
    "molid": "mol26179",
    "smiles": "C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -4.576560974121094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -8.407492637634277,
        "relative_population": 0.9700632078482915
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12",
        "std_free_energy": -2.3428609371185303,
        "relative_population": 0.8120665019151105
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12",
        "std_free_energy": -0.8729876279830933,
        "relative_population": 0.18673844101269005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.135,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]