[
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    "molid": "mol18972",
    "smiles": "CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
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        "relative_population": 1.0
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        "charge": 1,
        "smiles": "C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
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        "smiles": "CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
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        "smiles": "CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1",
        "std_free_energy": -5.275398254394531,
        "relative_population": 0.05465212251746226
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        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
        "std_free_energy": -2.402315616607666,
        "relative_population": 0.31798451978903747
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        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1",
        "std_free_energy": -0.9142425656318665,
        "relative_population": 0.07180324361360835
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        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1",
        "std_free_energy": -1.9706913232803345,
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
        "std_free_energy": -1.0365556478500366,
        "relative_population": 0.08114541020208507
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1",
        "std_free_energy": -0.8563021421432495,
        "relative_population": 0.06776116391527447
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1",
        "std_free_energy": -1.8527790307998657,
        "relative_population": 0.18354614657999155
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
        "std_free_energy": -0.9060169458389282,
        "relative_population": 0.07121503991824751
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]