[
  {
    "molid": "mol16482",
    "smiles": "CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1",
    "microspecies": [
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1",
        "std_free_energy": -10.384587287902832,
        "relative_population": 0.8475349664690188
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CN1CCC[NH+](c2nc3nc[nH]c3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -3.3683903217315674,
        "relative_population": 0.28879203900662687
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1",
        "std_free_energy": -2.68096661567688,
        "relative_population": 0.14522483603219682
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc3nc[nH]c3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -2.1346378326416016,
        "relative_population": 0.08409560881660454
      },
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1",
        "std_free_energy": -2.956242799758911,
        "relative_population": 0.19124576313132358
      },
      {
        "id": "3_16",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1",
        "std_free_energy": -3.3530502319335938,
        "relative_population": 0.2843957491462468
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.15,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]