[
  {
    "molid": "mol26142",
    "smiles": "CCN(CC)CCNc1ccnc2cc(O)ccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc([O-])ccc12",
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        "relative_population": 0.3347415847604857
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        "smiles": "CC[NH+](CC)CCNc1ccnc2cc([O-])ccc12",
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        "std_free_energy": -2.23895001411438,
        "relative_population": 0.056539747178316196
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        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12",
        "std_free_energy": -7.398358345031738,
        "relative_population": 0.16654543991953524
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        "id": "1_3",
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        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12",
        "std_free_energy": -8.22510051727295,
        "relative_population": 0.38069950260400215
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        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12",
        "std_free_energy": -7.387134552001953,
        "relative_population": 0.16468661939372872
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(O)ccc12",
        "std_free_energy": -7.944887161254883,
        "relative_population": 0.2876651128175417
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1ccnc2cc(O)ccc12",
        "std_free_energy": -8.108787536621094,
        "relative_population": 0.0820334173577124
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(O)ccc12",
        "std_free_energy": -10.523821830749512,
        "relative_population": 0.917966582202135
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]