[
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    "molid": "mol19719",
    "smiles": "COc1c(OCC(O)CN2CCNCC2)cc2oc3cc(OCC(O)CN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)C[NH+]4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -3.229062557220459,
        "relative_population": 0.19390887248946503
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CC[NH2+]CC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -3.561779260635376,
        "relative_population": 0.27045480982499537
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.0961623191833496,
        "relative_population": 0.06245760966269674
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)C[NH+]2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -3.3714256286621094,
        "relative_population": 0.2235759977010926
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      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)CN2CC[NH2+]CC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -3.4815447330474854,
        "relative_population": 0.2496027103217502
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 3.8724353313446045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]