[
  {
    "molid": "mol13994",
    "smiles": "CC(C)(C)N1NC2CCC1C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)N1N[C@H]2CC[C@@H]1C2",
        "std_free_energy": -1.5650248527526855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1C2",
        "std_free_energy": -7.577943801879883,
        "relative_population": 0.619097468970717
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1C2",
        "std_free_energy": -7.092224597930908,
        "relative_population": 0.380902531029283
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]