[
  {
    "molid": "mol27980",
    "smiles": "c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1",
        "std_free_energy": -2.6697936058044434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1",
        "std_free_energy": -8.400249481201172,
        "relative_population": 0.5897478723576521
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1",
        "std_free_energy": -7.442441463470459,
        "relative_population": 0.22630577982308583
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        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1",
        "std_free_energy": -7.235198497772217,
        "relative_population": 0.18394634781926197
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1",
        "std_free_energy": -4.350712776184082,
        "relative_population": 0.24169748707541605
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1",
        "std_free_energy": -5.4655256271362305,
        "relative_population": 0.7369350359770013
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(C(=[NH+]CC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1",
        "std_free_energy": -0.6645316481590271,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]