[
  {
    "molid": "mol55",
    "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1",
        "std_free_energy": -5.511554718017578,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": -5.427924156188965,
        "relative_population": 0.06309158390458247
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1",
        "std_free_energy": -8.11357593536377,
        "relative_population": 0.9254121100923013
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2nccc[nH+]2)CC1",
        "std_free_energy": 1.5328224897384644,
        "relative_population": 0.2928131131023557
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": 0.6555529832839966,
        "relative_population": 0.7040181046955373
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2[nH+]ccc[nH+]2)CC1",
        "std_free_energy": 9.950295448303223,
        "relative_population": 0.4606706951962335
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2nccc[nH+]2)CC1",
        "std_free_energy": 9.819488525390625,
        "relative_population": 0.5250483657218972
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.64,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]