[
  {
    "molid": "mol15647",
    "smiles": "CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.292885780334473,
        "relative_population": 0.6055741560494662
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.659308910369873,
        "relative_population": 0.11822624938082613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.5078325271606445,
        "relative_population": 0.27619959456970755
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -4.4102559089660645,
        "relative_population": 0.4313398356841407
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -4.6859235763549805,
        "relative_population": 0.5682514012705671
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]