[
  {
    "molid": "mol5853",
    "smiles": "CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](Cc1ccccc1)NCCNCCN[C@@H](C)Cc1ccccc1",
        "std_free_energy": -1.002891182899475,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)NCCNCC[NH2+][C@@H](C)Cc1ccccc1",
        "std_free_energy": -8.043685913085938,
        "relative_population": 0.4661954947890478
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)NCC[NH2+]CCN[C@@H](C)Cc1ccccc1",
        "std_free_energy": -8.179110527038574,
        "relative_population": 0.5338045052109522
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](Cc1ccccc1)[NH2+]CCNCC[NH2+][C@@H](C)Cc1ccccc1",
        "std_free_energy": -12.217632293701172,
        "relative_population": 0.9796179502364823
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[C@H](Cc1ccccc1)[NH2+]CC[NH2+]CC[NH2+][C@@H](C)Cc1ccccc1",
        "std_free_energy": -8.101286888122559,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]