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          "molfile": "\n  Marvin  01132100402D          \n\n  7  6  0  0  0  0            999 V2000\n   -4.5386   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8246   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1106   -0.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3967   -0.4342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6827   -0.0167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   -2.4008    0.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6827   -0.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  4  6  2  0  0  0  0\n  4  7  2  0  0  0  0\nM  CHG  1   5  -1\nM  END",
          "smiles": "CCOS(=O)(=O)[O-]",
          "formula": "C2H5O4S",
          "atropisomerism": "No",
          "charge": -1,
          "count": 1,
          "stereochemistry": "ACHIRAL",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "3e6fd4e5-c5cd-4347-9b9e-8122553f6b09"
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          "molecular_weight": "125.1249",
          "optical_activity": "NONE",
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          "molfile": "\n  Marvin  01132109062D          \n\n 21 20  0  0  0  0            999 V2000\n   13.6700   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9560   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2420   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5280   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8141   -1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1001   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3861   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6721   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9582   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2442   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5302   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8162   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1023   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3883   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6743   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9603   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2463   -1.0689    0.0000 N   0  3  0  0  0  0  0  0  0  3  0  0\n    2.2421   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2421   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5324   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8184   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0  0  0  0\n  3  2  1  0  0  0  0\n  4  3  1  0  0  0  0\n  5  4  1  0  0  0  0\n  6  5  1  0  0  0  0\n  7  6  1  0  0  0  0\n  8  7  1  0  0  0  0\n  9  8  1  0  0  0  0\n 10  9  1  0  0  0  0\n 11 10  1  0  0  0  0\n 12 11  1  0  0  0  0\n 13 12  1  0  0  0  0\n 14 13  1  0  0  0  0\n 15 14  1  0  0  0  0\n 16 15  1  0  0  0  0\n 17 16  1  0  0  0  0\n 17 18  1  0  0  0  0\n 17 19  1  0  0  0  0\n 20 17  1  0  0  0  0\n 21 20  1  0  0  0  0\nM  CHG  1  17   1\nM  END",
          "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC",
          "formula": "C20H44N",
          "atropisomerism": "No",
          "charge": 1,
          "count": 1,
          "stereochemistry": "RACEMIC",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "9d61b462-4ee0-4c2a-bdc4-d55d4f6907ab"
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          "molecular_weight": "298.5708",
          "optical_activity": "NONE",
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      ],
      "definition_level": "COMPLETE",
      "uuid": "0d6cf2d8-4029-44e8-9060-12b36c5bc824",
      "version": "15",
      "structure": {
        "id": "acd7d69b-8357-4e6b-bde8-74105490a5ab",
        "molfile": "\n  Marvin  01132108582D          \n\n 28 26  0  0  0  0            999 V2000\n   -4.5386   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8246   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1106   -0.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3967   -0.4342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4008    0.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6827   -0.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6827   -0.0167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.8184   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5324   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2463   -1.0689    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    2.9603   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6743   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3883   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1023   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8162   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5302   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2442   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9582   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6721   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3861   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1001   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8141   -1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5280   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2420   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9560   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.6700   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2421   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2421   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  4  7  1  0  0  0  0\n  3  4  1  0  0  0  0\n  1  2  1  0  0  0  0\n  4  5  2  0  0  0  0\n  4  6  2  0  0  0  0\n  2  3  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  1  0  0  0  0\n  8  9  1  0  0  0  0\n 17 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n  9 10  1  0  0  0  0\n 19 20  1  0  0  0  0\n 20 21  1  0  0  0  0\n 10 11  1  0  0  0  0\n 21 22  1  0  0  0  0\n 22 23  1  0  0  0  0\n 11 12  1  0  0  0  0\n 23 24  1  0  0  0  0\n 24 25  1  0  0  0  0\n 12 13  1  0  0  0  0\n 25 26  1  0  0  0  0\n 10 27  1  0  0  0  0\n 13 14  1  0  0  0  0\n 10 28  1  0  0  0  0\nM  CHG  2   7  -1  10   1\nM  END",
        "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]",
        "formula": "C20H44N.C2H5O4S",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "423.6957",
        "optical_activity": "NONE",
        "references": [
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          "8e0c2cdb-3905-487b-b527-a5df8292cf46",
          "8f413994-c046-4aaa-84e4-3042864bdb63"
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      "unii": "QM95LPV3CA"
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}