[
  {
    "molid": "mol2679",
    "smiles": "O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -3.415919780731201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -5.901164531707764,
        "relative_population": 0.07711609944051016
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1cnc2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.797829627990723,
        "relative_population": 0.5138735212209016
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.445089340209961,
        "relative_population": 0.3611295938804006
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1",
        "std_free_energy": -7.363124370574951,
        "relative_population": 0.9280244140323033
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1",
        "std_free_energy": -4.474228858947754,
        "relative_population": 0.05163307879622411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]