[
  {
    "molid": "mol16894",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.2028732299804688,
        "relative_population": 0.3400550520228683
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.4124715328216553,
        "relative_population": 0.4193499713282167
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -1.8540277481079102,
        "relative_population": 0.2399095651234063
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -8.910483360290527,
        "relative_population": 0.34811028686075274
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -8.622418403625488,
        "relative_population": 0.2609827698305434
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -8.966023445129395,
        "relative_population": 0.36799134934299876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]