[
  {
    "molid": "mol2586",
    "smiles": "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12",
        "std_free_energy": 0.062445953488349915,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -8.345235824584961,
        "relative_population": 0.6599395473832614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.254144668579102,
        "relative_population": 0.22164058423196334
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -6.627324104309082,
        "relative_population": 0.11841986838477521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      }
    ]
  }
]