[
  {
    "molid": "mol3928",
    "smiles": "CCN(CC)CCC(C1=NCCN1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC[C@H](C1=NCCN1)c1ccccc1",
        "std_free_energy": 0.6755220890045166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC[C@H](C1=NCCN1)c1ccccc1",
        "std_free_energy": -7.5513763427734375,
        "relative_population": 0.25547333583643633
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC[C@H](C1=[NH+]CCN1)c1ccccc1",
        "std_free_energy": -8.621006965637207,
        "relative_population": 0.7445266641635637
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[C@H](C1=[NH+]CCN1)c1ccccc1",
        "std_free_energy": -9.843851089477539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]