[
  {
    "molid": "mol4998",
    "smiles": "CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.6315412521362305,
        "relative_population": 0.09064085874902994
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.648369789123535,
        "relative_population": 0.6811166801376275
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.555044651031494,
        "relative_population": 0.22824246111334262
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -11.624541282653809,
        "relative_population": 0.6042262952565197
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -11.201435089111328,
        "relative_population": 0.3957737047434618
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.7399998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]