[
  {
    "molid": "mol19576",
    "smiles": "CN(C)CCNC1CC2c3ccccc3C1c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12",
        "std_free_energy": -2.109995126724243,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12",
        "std_free_energy": -8.216468811035156,
        "relative_population": 0.6556250353774292
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+][C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12",
        "std_free_energy": -7.572610855102539,
        "relative_population": 0.34437496462257083
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]