[
  {
    "molid": "mol18061",
    "smiles": "c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1",
        "std_free_energy": -1.109060287475586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(CNCC[NH+]3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1",
        "std_free_energy": -6.1010026931762695,
        "relative_population": 0.11141924971572226
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1",
        "std_free_energy": -8.177328109741211,
        "relative_population": 0.8885807502842777
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(CNCC[NH+]3CCOCC3)c2c1",
        "std_free_energy": -10.146190643310547,
        "relative_population": 0.07045714179379275
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(C[NH2+]CCN3CCOCC3)c2c1",
        "std_free_energy": -12.722800254821777,
        "relative_population": 0.9266854787815857
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc2c(C[NH2+]CC[NH+]3CCOCC3)c3ccccc3c(C[NH2+]CCN3CCOCC3)c2c1",
        "std_free_energy": -9.733481407165527,
        "relative_population": 0.9907468568842516
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc2c(C[NH2+]CC[NH+]3CCOCC3)c3ccccc3c(C[NH2+]CC[NH+]3CCOCC3)c2c1",
        "std_free_energy": -3.0053865909576416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.85,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]