[
  {
    "molid": "mol15304",
    "smiles": "C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -5.331287384033203,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -7.3013763427734375,
        "relative_population": 0.9541379618209155
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12",
        "std_free_energy": -1.402942419052124,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]