[
  {
    "molid": "mol15070",
    "smiles": "C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12",
        "std_free_energy": -4.852094650268555,
        "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)c1ccnc2ccccc12",
        "std_free_energy": -8.154634475708008,
        "relative_population": 0.9495602204506627
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12",
        "std_free_energy": -5.219415664672852,
        "relative_population": 0.05043977954933732
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]