[
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    "molid": "mol16864",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccccc4)ccc23)c1[O-]",
        "std_free_energy": -1.5404934883117676,
        "relative_population": 0.15674127205689162
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1[O-]",
        "std_free_energy": -2.8846254348754883,
        "relative_population": 0.6010802444660244
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O",
        "std_free_energy": -1.804944396018982,
        "relative_population": 0.2041892796347319
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccccc4)ccc23)c1O",
        "std_free_energy": -8.675244331359863,
        "relative_population": 0.25796468915019793
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O",
        "std_free_energy": -9.130339622497559,
        "relative_population": 0.40663582374530227
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccccc4)ccc23)c1O",
        "std_free_energy": -8.883106231689453,
        "relative_population": 0.3175656638184275
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]