[
  {
    "molid": "mol5805",
    "smiles": "CC(C)NNC1CCN(C(C)C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NNC1CCN(C(C)C)CC1",
        "std_free_energy": -1.5485949516296387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NNC1CC[NH+](C(C)C)CC1",
        "std_free_energy": -8.448515892028809,
        "relative_population": 0.7550934576077865
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N[NH2+]C1CCN(C(C)C)CC1",
        "std_free_energy": -6.657170295715332,
        "relative_population": 0.12590100583617758
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[NH2+]NC1CCN(C(C)C)CC1",
        "std_free_energy": -6.600844383239746,
        "relative_population": 0.11900553655603592
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]NC1CC[NH+](C(C)C)CC1",
        "std_free_energy": -6.983489036560059,
        "relative_population": 0.3611058759362703
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)N[NH2+]C1CC[NH+](C(C)C)CC1",
        "std_free_energy": -6.5575971603393555,
        "relative_population": 0.23586965054912107
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)[NH2+][NH2+]C1CCN(C(C)C)CC1",
        "std_free_energy": -7.093315124511719,
        "relative_population": 0.4030244735146086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]