[
  {
    "molid": "mol4180",
    "smiles": "COc1ccc(CN(CCN(C)C)c2ncccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN(CCN(C)C)c2ncccn2)cc1",
        "std_free_energy": -3.803325653076172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1",
        "std_free_energy": -7.368621349334717,
        "relative_population": 0.11010376755690243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1",
        "std_free_energy": -9.440420150756836,
        "relative_population": 0.8741238443638019
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1",
        "std_free_energy": -0.09460403025150299,
        "relative_population": 0.4400691022361082
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1",
        "std_free_energy": -0.27500540018081665,
        "relative_population": 0.5270698777208351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.07999992370605,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]