[
  {
    "molid": "mol5806",
    "smiles": "CC(C)NNC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NNC1CCN(C)CC1",
        "std_free_energy": -2.3610785007476807,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N[NH2+]C1CCN(C)CC1",
        "std_free_energy": -6.7928314208984375,
        "relative_population": 0.18341138393008002
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]NC1CCN(C)CC1",
        "std_free_energy": -6.431492805480957,
        "relative_population": 0.12779060348337373
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)NNC1CC[NH+](C)CC1",
        "std_free_energy": -8.116047859191895,
        "relative_population": 0.6887980125865462
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+][NH2+]C1CCN(C)CC1",
        "std_free_energy": -7.081805229187012,
        "relative_population": 0.5695212637358191
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)N[NH2+]C1CC[NH+](C)CC1",
        "std_free_energy": -6.026322841644287,
        "relative_population": 0.19820735539863676
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)[NH2+]NC1CC[NH+](C)CC1",
        "std_free_energy": -6.184915542602539,
        "relative_population": 0.23227138086554397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0699997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.32000017166138,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]