[
  {
    "molid": "mol35730",
    "smiles": "O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1",
        "std_free_energy": -6.689781188964844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NCCNC(=O)c1nc(C(=O)NCCNC(=[OH+])OCc2ccccc2)n[nH]1)OCc1ccccc1",
        "std_free_energy": 7.194389820098877,
        "relative_population": 0.06584981087128135
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)[nH+]1)OCc1ccccc1",
        "std_free_energy": 5.021108150482178,
        "relative_population": 0.578627098292618
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(NCCNC(=O)c1n[nH]c(C(=[OH+])NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1",
        "std_free_energy": 7.433469772338867,
        "relative_population": 0.051846975633918393
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=[OH+])OCc2ccccc2)n1)OCc1ccccc1",
        "std_free_energy": 7.208950996398926,
        "relative_population": 0.06489790740208899
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(NCCNC(=O)c1nc(C(=O)NCCNC(=O)OCc2ccccc2)[nH+][nH]1)OCc1ccccc1",
        "std_free_energy": 6.0597920417785645,
        "relative_population": 0.20478780272630484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]