[
  {
    "molid": "mol24446",
    "smiles": "CN(C)CCNC(Cc1ccc(Cl)s1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN[C@H](Cc1ccc(Cl)s1)c1ccccn1",
        "std_free_energy": -3.2291111946105957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+][C@H](Cc1ccc(Cl)s1)c1ccccn1",
        "std_free_energy": -7.438894748687744,
        "relative_population": 0.26535365406589656
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCN[C@H](Cc1ccc(Cl)s1)c1ccccn1",
        "std_free_energy": -8.396029472351074,
        "relative_population": 0.6910403416296458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]