[
  {
    "molid": "mol26178",
    "smiles": "CCN(CC)CCNc1ccnc2cc(Br)ccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(Br)ccc12",
        "std_free_energy": -7.359067440032959,
        "relative_population": 0.2304961057079311
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(Br)ccc12",
        "std_free_energy": -7.367589473724365,
        "relative_population": 0.23246879500998424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(Br)ccc12",
        "std_free_energy": -8.204896926879883,
        "relative_population": 0.5370350992820848
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(Br)ccc12",
        "std_free_energy": -12.123878479003906,
        "relative_population": 0.9844567460797707
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]