[
  {
    "molid": "mol4401",
    "smiles": "CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": -0.6669901609420776,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12",
        "std_free_energy": -6.736459732055664,
        "relative_population": 0.05643647854847178
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": -9.524827003479004,
        "relative_population": 0.9173444269350649
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12",
        "std_free_energy": -1.54756760597229,
        "relative_population": 0.23760045106092845
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12",
        "std_free_energy": -2.7129766941070557,
        "relative_population": 0.7620404010456027
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12",
        "std_free_energy": 15.751275062561035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.48000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.33,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      }
    ]
  }
]