[
  {
    "molid": "mol16492",
    "smiles": "COc1cc2nc(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -1.7423635721206665,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C)CC3)cc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.5246453285217285,
        "relative_population": 0.23482451403714444
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C)CC3)cc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.425644874572754,
        "relative_population": 0.2126904947036631
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCC[NH+](C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.455284595489502,
        "relative_population": 0.21908893721406467
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.252140045166016,
        "relative_population": 0.1788116832300417
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.106546878814697,
        "relative_population": 0.15458437081508605
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]