[
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    "molid": "mol16852",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.7211525440216064,
        "relative_population": 0.5196993110423574
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.1082708835601807,
        "relative_population": 0.2815665230123444
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -1.7020587921142578,
        "relative_population": 0.1875708506976333
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -8.798927307128906,
        "relative_population": 0.3288320516100474
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -8.462309837341309,
        "relative_population": 0.23484592696984916
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O",
        "std_free_energy": -9.00787353515625,
        "relative_population": 0.40524562592065033
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]