FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(NCc2c3n(ccc3ccc2)C)ccc1
  MOE2013           2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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    1.5000   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9395   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429   -3.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -3.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  3  0  0  0
  6  7  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  2  3  0  0  0
 28 29  1  0  0  0  0
 28 32  2  3  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.4462476

>  <SwHBa>
41.7453

>  <SHCsats>
0

>  <SHother>
9.2636614

>  <SssCH2>
1.1739444

>  <ETA_Shape_Y>
0.31794

>  <ETA_dBetaP>
-0.051279999

>  <nAtomP>
17

>  <MDEC-24>
2.7619689

>  <MDEC-33>
13.804522

>  <MDEC-34>
2.246419

>  <MLFER_A>
0.197

>  <Classification>
1

$$$$
O=C([O-])[C@]1([C@H]2CC[C@@H]3C(=CC[C@@](C3)(C=C)C)[C@@]2(CCC1)C)C
  MOE2013           2D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -2.2495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -4.0981    0.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.3476    1.3023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5981    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6464    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0972    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5986   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  6  0  0  0
  5  6  1  1  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  3  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 16  1  6  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   3  -1
M  END
>  <VC-4>
0.34846172

>  <VC-6>
0.10618947

>  <SPC-4>
7.1942363

>  <SwHBa>
9.2815733

>  <SHCsats>
4.3343949

>  <SHother>
0.80454147

>  <SssCH2>
7.2775865

>  <ETA_Shape_Y>
0.1875

>  <ETA_dBetaP>
-0.40909001

>  <nAtomP>
2

>  <MDEC-24>
10.027708

>  <MDEC-33>
2.406852

>  <MDEC-34>
5.3812761

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2cc(OC(F)(F)F)ccc2O)CCCC)cc1
  MOE2013           2D

 34 35  0  0  1  0  0  0  0  0999 V2000
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    0.7526   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -2.0501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.5450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6953    0.4151    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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   12.4335    3.9755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870    4.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    4.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0973    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  2  3  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <VC-4>
0.065969981

>  <VC-6>
0.05209782

>  <SPC-4>
9.0429468

>  <SwHBa>
3.1701987

>  <SHCsats>
2.0684478

>  <SHother>
5.0914516

>  <SssCH2>
1.1264703

>  <ETA_Shape_Y>
0.20039999

>  <ETA_dBetaP>
-0.36765

>  <nAtomP>
8

>  <MDEC-24>
7.506155

>  <MDEC-33>
2.779865

>  <MDEC-34>
3.7819374

>  <MLFER_A>
1.397

>  <Classification>
0

$$$$
Clc1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(Oc2cc(S(=O)(=O)C)ccc2)ccc1
  MOE2013           2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
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  8 13  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
5.6806922

>  <SwHBa>
43.226986

>  <SHCsats>
0

>  <SHother>
8.4909

>  <SssCH2>
0.77672791

>  <ETA_Shape_Y>
0.28657001

>  <ETA_dBetaP>
0.05714

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
12.563893

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
Clc1c2ncc(C)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(O)(C)C)ccc1
  MOE2013           2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -6.4973    2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0926   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6906   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2873   -2.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9875   -3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6892   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5885   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3372   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8397    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0911   -2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7914   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4931   -2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  3  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.1118034

>  <VC-6>
0.0372678

>  <SPC-4>
5.3390155

>  <SwHBa>
33.513371

>  <SHCsats>
0.9336701

>  <SHother>
5.9824247

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31511

>  <ETA_dBetaP>
-0.034480002

>  <nAtomP>
23

>  <MDEC-24>
2.090848

>  <MDEC-33>
10.820949

>  <MDEC-34>
1.5504127

>  <MLFER_A>
0.34799999

>  <Classification>
0

$$$$
Clc1c2nc(C)c(nc2ccc1)-c1ccc(cc1)-c1cc(S(=O)(=O)C)ccc1
  MOE2013           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2422   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9845   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4845   -2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2268   -3.9808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5303   -3.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9234   -4.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9692   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2421   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4998   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  3  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  3  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
5.5571656

>  <SwHBa>
29.797241

>  <SHCsats>
0

>  <SHother>
5.4315147

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.3211

>  <ETA_dBetaP>
0.053569999

>  <nAtomP>
25

>  <MDEC-24>
0

>  <MDEC-33>
9.7629805

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(OCc2ccc(cc2)[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=O)[O-])ccc1
  MOE2013           2D

 53 59  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -2.0482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.5520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -2.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -3.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -3.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -5.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -6.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -7.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -9.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -7.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -6.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -7.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -9.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -6.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9886   -7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -9.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -9.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848  -10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848  -10.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367   -9.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367   -9.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848  -10.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329  -11.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329  -11.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9848  -10.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7329  -11.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2329  -11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848  -10.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2329  -11.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9810  -13.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7329  -11.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9886   -7.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367   -9.1141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9848  -10.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7367   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  3  0  0  0
  6  7  2  3  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  2  3  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  3  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 34 31  1  6  0  0  0
 34 35  1  0  0  0  0
 34 48  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  3  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 39 40  2  3  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  2  3  0  0  0
 43 44  2  3  0  0  0
 44 45  1  0  0  0  0
 45 46  2  3  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  3  0  0  0
M  CHG  1  50  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
8.5091181

>  <SwHBa>
48.748325

>  <SHCsats>
1.6238661

>  <SHother>
14.224833

>  <SssCH2>
0.39756429

>  <ETA_Shape_Y>
0.31885001

>  <ETA_dBetaP>
0.01887

>  <nAtomP>
25

>  <MDEC-24>
2.7918692

>  <MDEC-33>
19.823193

>  <MDEC-34>
2.303879

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(OCc2ccc(cc2)[C@@H](Cc2ccc(cc2)C(C)(C)C)C(=O)[O-])ccc1
  MOE2013           2D

 51 56  0  0  1  0  0  0  0  0999 V2000
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    5.9845   10.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4845   10.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9845   10.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2365    9.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  3  0  0  0
  6  7  2  3  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
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 23 51  1  0  0  0  0
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 25 49  2  3  0  0  0
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 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 34 31  1  6  0  0  0
 34 35  1  0  0  0  0
 34 46  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  3  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 39 40  2  3  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  3  0  0  0
M  CHG  1  48  -1
M  END
>  <VC-4>
0.26349872

>  <VC-6>
0.087230079

>  <SPC-4>
9.4281902

>  <SwHBa>
38.126511

>  <SHCsats>
2.657259

>  <SHother>
11.554811

>  <SssCH2>
0.42799133

>  <ETA_Shape_Y>
0.31132999

>  <ETA_dBetaP>
-0.039220002

>  <nAtomP>
25

>  <MDEC-24>
4.9074721

>  <MDEC-33>
18.672995

>  <MDEC-34>
3.7024257

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2ccccc2)CC)cc1
  MOE2013           2D

 26 27  0  0  1  0  0  0  0  0999 V2000
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    0.7573   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.0521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -0.5376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2718   -3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3990   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
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 14 25  2  3  0  0  0
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 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.5446978

>  <SwHBa>
12.958703

>  <SHCsats>
1.0428406

>  <SHother>
5.1460681

>  <SssCH2>
0.94101852

>  <ETA_Shape_Y>
0.16597

>  <ETA_dBetaP>
-0.26923001

>  <nAtomP>
7

>  <MDEC-24>
5.5986767

>  <MDEC-33>
0.79370052

>  <MDEC-34>
2.3471363

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Clc1c2ncc(C)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(=O)NC)ccc1
  MOE2013           2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   14.2795   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6814   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5949    1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4853   -2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  3  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0

>  <VC-6>
0

>  <SPC-4>
4.5634923

>  <SwHBa>
32.315525

>  <SHCsats>
0

>  <SHother>
6.3113008

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.35258999

>  <ETA_dBetaP>
0

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
12.101068

>  <MDEC-34>
0

>  <MLFER_A>
0.37099999

>  <Classification>
1

$$$$
O[C@]12C[C@@H](O)CC[C@]1(C)[C@]1(O)[C@H]([C@@H]3CC[C@H]([C@H](C)[C@H]4C[C@@]4([C@H](C(C)C)C)C)[C@]3(C[C@H]1O)C)C[C@H]2O
  MOE2013           2D

 35 39  0  0  1  0  0  0  0  0999 V2000
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   -0.7311   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0152   -2.5933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1956   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6264   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7586   -4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -2.6019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2615   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -3.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0078   -5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    0.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7763    1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  1  0  0  0
 13 14  1  6  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
>  <VC-4>
0.40700194

>  <VC-6>
0.49705958

>  <SPC-4>
13.856582

>  <SwHBa>
0

>  <SHCsats>
9.3835125

>  <SHother>
0

>  <SssCH2>
5.1860924

>  <ETA_Shape_Y>
0.30000001

>  <ETA_dBetaP>
-0.59285998

>  <nAtomP>
0

>  <MDEC-24>
11.676096

>  <MDEC-33>
10.931471

>  <MDEC-34>
14.11854

>  <MLFER_A>
1.55

>  <Classification>
0

$$$$
Clc1cc(ccc1N(Cc1ccccc1)CC(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 30 31  0  0  1  0  0  0  0  0999 V2000
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   -0.7509    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    2.5991    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2491    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    3.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1980    4.4463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    5.9480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017    2.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    1.0941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    1.0961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.4049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027    4.0941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    4.0961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  3  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <VC-4>
0.074038401

>  <VC-6>
0.05209782

>  <SPC-4>
8.5217924

>  <SwHBa>
8.1681414

>  <SHCsats>
1.0913366

>  <SHother>
4.9987407

>  <SssCH2>
-1.7172608

>  <ETA_Shape_Y>
0.18435

>  <ETA_dBetaP>
-0.33333001

>  <nAtomP>
7

>  <MDEC-24>
7.1051936

>  <MDEC-33>
2.1822472

>  <MDEC-34>
4.1399655

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Clc1ccc(cc1)-c1n(nc2c1cccc2C(F)(F)F)Cc1ccc(cc1)C(F)(F)F
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2295    3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    5.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    6.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    7.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    6.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    7.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    8.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    9.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    9.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643    8.9541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   11.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   11.0730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    6.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010    5.8647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159    7.0108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550    4.0796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  3  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <VC-4>
0.026997462

>  <VC-6>
0.0083963247

>  <SPC-4>
6.4931083

>  <SwHBa>
17.237223

>  <SHCsats>
0

>  <SHother>
6.6895852

>  <SssCH2>
0.031378575

>  <ETA_Shape_Y>
0.30924001

>  <ETA_dBetaP>
-0.14516

>  <nAtomP>
15

>  <MDEC-24>
4.2924862

>  <MDEC-33>
7.9032798

>  <MDEC-34>
3.3492646

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(ccc1)COc1c2c(ccc1)c(ccc2)CC(=O)[O-]
  MOE2013           2D

 43 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.3943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -4.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -5.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -8.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -9.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193  -10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228  -10.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -9.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -8.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -4.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400   -3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998   -4.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -5.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3733   -2.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2101   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7067   -1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8837    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5504    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6997   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8629   -2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3664   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3733    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2101    2.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0330   -0.1313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  3  0  0  0
  6  7  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  3  0  0  0
 31 32  1  0  0  0  0
 31 39  2  3  0  0  0
 32 33  1  0  0  0  0
 32 36  2  3  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  CHG  1  43  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.6877308

>  <SwHBa>
39.194561

>  <SHCsats>
0

>  <SHother>
10.280521

>  <SssCH2>
0.49294218

>  <ETA_Shape_Y>
0.32087001

>  <ETA_dBetaP>
-0.017440001

>  <nAtomP>
16

>  <MDEC-24>
2.8872731

>  <MDEC-33>
16.695616

>  <MDEC-34>
2.2595589

>  <MLFER_A>
0.24600001

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(ccc1)CNc1cc(C)c(cc1C)CC(=O)[O-]
  MOE2013           2D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   -0.8700   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1549   -4.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5822   -8.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1275   -9.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1412   -4.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631   -5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7275   -5.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2207   -7.1820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  3  0  0  0
  6  7  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  2  3  0  0  0
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  9 10  1  0  0  0  0
  9 17  2  3  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  2  3  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  3  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  1  41  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.7972589

>  <SwHBa>
33.282795

>  <SHCsats>
0

>  <SHother>
7.8139639

>  <SssCH2>
0.85075766

>  <ETA_Shape_Y>
0.33636999

>  <ETA_dBetaP>
-0.054880001

>  <nAtomP>
16

>  <MDEC-24>
2.6592059

>  <MDEC-33>
16.462109

>  <MDEC-34>
2.2595589

>  <MLFER_A>
0.44

>  <Classification>
1

$$$$
Clc1cc2c3CC[C@H](Cc3[nH]c2cc1)[C@](S(=O)(=O)c1ccccc1OC)(C(OC)=O)C
  MOE2013           2D

 31 34  0  0  1  0  0  0  0  0999 V2000
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   -3.8966   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4265    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073    0.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6962   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -2.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2736    2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1179    3.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8577    2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9549   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 27  1  0  0  0  0
 15 31  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.11383274

>  <VC-6>
0.151867

>  <SPC-4>
8.3503885

>  <SwHBa>
18.714104

>  <SHCsats>
3.0922921

>  <SHother>
3.4264092

>  <SssCH2>
1.8454347

>  <ETA_Shape_Y>
0.29773

>  <ETA_dBetaP>
-0.16935

>  <nAtomP>
10

>  <MDEC-24>
2.5937057

>  <MDEC-33>
9.8320837

>  <MDEC-34>
3.1524324

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2C(C)C)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    0.7398   -1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1960   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0988    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371   -1.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5205    2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4543   -3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9772   -4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9190   -3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   -2.1860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838   -3.9740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5957   -5.1155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  3  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  3  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  3  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.9347615

>  <SwHBa>
19.004459

>  <SHCsats>
1.6416475

>  <SHother>
6.5549102

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31632

>  <ETA_dBetaP>
-0.11364

>  <nAtomP>
25

>  <MDEC-24>
1.7414583

>  <MDEC-33>
10.236419

>  <MDEC-34>
2.0703316

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1cc(ccc1)-c1oc(C)c(n1)CN(CC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 36 38  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -2.7478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7718   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -3.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -1.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  2  3  0  0  0
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 17 18  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  3  0  0  0
 22 23  2  3  0  0  0
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 27 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <VC-4>
0.068447046

>  <VC-6>
0.056597397

>  <SPC-4>
10.805639

>  <SwHBa>
5.8553128

>  <SHCsats>
1.2110333

>  <SHother>
5.6728563

>  <SssCH2>
0.23640817

>  <ETA_Shape_Y>
0.25099999

>  <ETA_dBetaP>
-0.3125

>  <nAtomP>
11

>  <MDEC-24>
6.5300021

>  <MDEC-33>
5.5169764

>  <MDEC-34>
4.5568109

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2cccnc2)CC)cc1
  MOE2013           2D

 26 27  0  0  1  0  0  0  0  0999 V2000
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   -0.5376   -2.0521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  3  0  0  0
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 15 23  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
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 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.5446978

>  <SwHBa>
10.229402

>  <SHCsats>
1.0669336

>  <SHother>
5.0349288

>  <SssCH2>
0.85074073

>  <ETA_Shape_Y>
0.16744

>  <ETA_dBetaP>
-0.28845999

>  <nAtomP>
7

>  <MDEC-24>
5.3471775

>  <MDEC-33>
0.79370052

>  <MDEC-34>
2.3471363

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Clc1ccc(Oc2cc(S(=O)(=O)C(C)C)ccc2)cc1-n1c2c(nc1C)c(Cl)ccc2
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    1.2931   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4772   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0752   -2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -3.0818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1285   -1.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -4.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6614   -3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9663   -3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6496   -5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  3  0  0  0
  3  4  2  3  0  0  0
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  5  6  1  0  0  0  0
  5 19  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  3  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  2  3  0  0  0
 23 24  1  0  0  0  0
 23 27  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.029444385

>  <VC-6>
0.03925918

>  <SPC-4>
7.389194

>  <SwHBa>
27.801535

>  <SHCsats>
1.3935372

>  <SHother>
5.137969

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.347

>  <ETA_dBetaP>
-0.080650002

>  <nAtomP>
25

>  <MDEC-24>
0

>  <MDEC-33>
10.945715

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2Cn2ccnc2)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   -0.7539    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0910   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5532    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 19  2  3  0  0  0
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 16 29  1  0  0  0  0
 17 18  2  3  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  3  0  0  0
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 24 25  2  3  0  0  0
 26 27  2  3  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.804585

>  <SwHBa>
23.312664

>  <SHCsats>
0

>  <SHother>
8.7312374

>  <SssCH2>
0.20906414

>  <ETA_Shape_Y>
0.28588

>  <ETA_dBetaP>
-0.11111

>  <nAtomP>
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>  <MDEC-24>
2.3420122

>  <MDEC-33>
7.9527645

>  <MDEC-34>
1.8727652

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(N(C)c1ccc(cc1)[C@@H](C(F)(F)F)c1n(ccc1)CCOCC)c1ccccc1
  MOE2013           2D

 32 34  0  0  1  0  0  0  0  0999 V2000
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   11.2176    5.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6444    5.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 12  9  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  3  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.038394514

>  <VC-6>
0.022903018

>  <SPC-4>
6.4365516

>  <SwHBa>
19.034058

>  <SHCsats>
3.5567329

>  <SHother>
6.6860676

>  <SssCH2>
1.1144286

>  <ETA_Shape_Y>
0.22014

>  <ETA_dBetaP>
-0.17969

>  <nAtomP>
16

>  <MDEC-24>
2.7993076

>  <MDEC-33>
3.1026716

>  <MDEC-34>
1.8119491

>  <MLFER_A>
0.022

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(OCc2ccc(cc2)C(=O)[O-])ccc1
  MOE2013           2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    0.7444    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    2.0467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.5578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    3.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    9.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    6.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9554   10.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6 19  2  3  0  0  0
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 10 11  2  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
M  CHG  1  36  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.7791085

>  <SwHBa>
25.951525

>  <SHCsats>
0

>  <SHother>
10.277186

>  <SssCH2>
0.11299484

>  <ETA_Shape_Y>
0.33166999

>  <ETA_dBetaP>
0

>  <nAtomP>
25

>  <MDEC-24>
2.5763502

>  <MDEC-33>
15.420106

>  <MDEC-34>
2.3458509

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2C)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    0.7508    1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  2  3  0  0  0
  6  7  2  3  0  0  0
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  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  3  0  0  0
 16 17  1  0  0  0  0
 16 25  2  3  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.502192

>  <SwHBa>
21.273758

>  <SHCsats>
0

>  <SHother>
7.1285014

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.29820001

>  <ETA_dBetaP>
-0.03125

>  <nAtomP>
26

>  <MDEC-24>
1.9734976

>  <MDEC-33>
10.820949

>  <MDEC-34>
2.1375782

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1ccc(OCc2ccc(cc2)C(=O)[O-])cc1
  MOE2013           2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   17.2512    0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9840    1.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0182   -1.2629    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.7521   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 18  2  3  0  0  0
 10 11  2  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  3  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  1  37  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.8272214

>  <SwHBa>
26.306416

>  <SHCsats>
0

>  <SHother>
10.269059

>  <SssCH2>
0.16423377

>  <ETA_Shape_Y>
0.33166999

>  <ETA_dBetaP>
0

>  <nAtomP>
25

>  <MDEC-24>
2.5329311

>  <MDEC-33>
14.449008

>  <MDEC-34>
2.2742562

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(C(C)C)c1cc(Oc2cc(ccc2)-c2n3c(nc2C)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -1.3000    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7942   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4981    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2355   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2378   -2.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1195   -2.3294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3020    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  2  3  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  3  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  3  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  3  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.042943116

>  <VC-6>
0.043155927

>  <SPC-4>
8.0358877

>  <SwHBa>
18.880054

>  <SHCsats>
1.4484919

>  <SHother>
6.5593038

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31632

>  <ETA_dBetaP>
-0.11364

>  <nAtomP>
25

>  <MDEC-24>
1.7414583

>  <MDEC-33>
8.8340902

>  <MDEC-34>
1.8617947

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
O[C@H]1CC[C@]2([C@@H](CC=C3C2=CC[C@@]2(C)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@H](CC\C=C(\C)/C)C)C1(C)C)C
  MOE2013           2D

 32 35  0  0  1  0  0  0  0  0999 V2000
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    1.4999    0.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2388    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7610   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5221   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9130    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2740   -2.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9748   -3.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4695   -0.2221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5756    0.7911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0061    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1122    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5427    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6487    1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0792    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3243    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  1  0  0  0
  6  7  1  1  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <VC-4>
0.44295961

>  <VC-6>
0.52407902

>  <SPC-4>
11.278808

>  <SwHBa>
11.775505

>  <SHCsats>
6.4549007

>  <SHother>
0.56880617

>  <SssCH2>
7.2876859

>  <ETA_Shape_Y>
0.25532001

>  <ETA_dBetaP>
-0.4375

>  <nAtomP>
4

>  <MDEC-24>
11.188931

>  <MDEC-33>
6.6397529

>  <MDEC-34>
10.4531

>  <MLFER_A>
0.69300002

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(OCCC=C)=O)C)cc1
  MOE2013           2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8894   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5029    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.0179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8997    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0486    1.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2913   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <VC-4>
0.20412414

>  <VC-6>
0.11864191

>  <SPC-4>
5.8462501

>  <SwHBa>
13.978733

>  <SHCsats>
4.5320306

>  <SHother>
2.1335151

>  <SssCH2>
6.0268402

>  <ETA_Shape_Y>
0.21739

>  <ETA_dBetaP>
-0.29166999

>  <nAtomP>
7

>  <MDEC-24>
7.1997108

>  <MDEC-33>
3.5167592

>  <MDEC-34>
4.9734483

>  <MLFER_A>
0.546

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(-n3c4c(nc3)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    1.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0929    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3521   -0.2966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2420   -2.4150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1235   -2.3050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0923    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2980    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  3  0  0  0
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 14 17  2  3  0  0  0
 15 16  2  3  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.0765805

>  <SwHBa>
19.184755

>  <SHCsats>
0

>  <SHother>
7.4643235

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.27875999

>  <ETA_dBetaP>
-0.075000003

>  <nAtomP>
25

>  <MDEC-24>
1.9734976

>  <MDEC-33>
5.6154957

>  <MDEC-34>
1.6914598

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1cc(ccc1)-c1oc(C)c(n1)CN(CC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 33 35  0  0  1  0  0  0  0  0999 V2000
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   -1.3682   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1696    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    2.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945    0.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9804    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259   -0.0401    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -8.9713   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7167   -2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.2311    1.4335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2311    1.4440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7364    2.9387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2206   -1.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
9.3332777

>  <SwHBa>
13.961799

>  <SHCsats>
1.1421423

>  <SHother>
4.8447089

>  <SssCH2>
0.63585418

>  <ETA_Shape_Y>
0.26183

>  <ETA_dBetaP>
-0.28029999

>  <nAtomP>
11

>  <MDEC-24>
4.7830462

>  <MDEC-33>
5.5169764

>  <MDEC-34>
3.1132851

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Clc1cc(ccc1OCCCOc1ccc2c(onc2C(F)(F)F)c1CCC)CC(=O)[O-]
  MOE2013           2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2520   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961    2.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961    2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7480    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7441    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9922    5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7402    6.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9882    7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -5.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -3.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -6.4986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  1  32  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.1003523

>  <SwHBa>
9.3900738

>  <SHCsats>
3.7101634

>  <SHother>
2.9479656

>  <SssCH2>
2.3169136

>  <ETA_Shape_Y>
0.30741999

>  <ETA_dBetaP>
-0.25781

>  <nAtomP>
10

>  <MDEC-24>
1.4314169

>  <MDEC-33>
7.3646069

>  <MDEC-34>
1.6844742

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(ccc1)CNc1c2c(ccc1)c(ccc2)CC(=O)[O-]
  MOE2013           2D

 43 48  0  0  0  0  0  0  0  0999 V2000
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   18.0330   -0.1313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 22 27  2  3  0  0  0
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 30 35  2  3  0  0  0
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 31 39  2  3  0  0  0
 32 33  1  0  0  0  0
 32 36  2  3  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  CHG  1  43  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.6877308

>  <SwHBa>
40.572338

>  <SHCsats>
0

>  <SHother>
9.9636536

>  <SssCH2>
0.78634501

>  <ETA_Shape_Y>
0.31981999

>  <ETA_dBetaP>
-0.017440001

>  <nAtomP>
16

>  <MDEC-24>
2.8872731

>  <MDEC-33>
16.695616

>  <MDEC-34>
2.2595589

>  <MLFER_A>
0.44

>  <Classification>
1

$$$$
Clc1cccc(C(F)(F)F)c1COc1cc(ccc1)-c1c2c(nnc1Cc1ccccc1)c(Cl)ccc2
  MOE2013           2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   -2.2609   -3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0145   -5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5072    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  3  0  0  0
  3  4  2  3  0  0  0
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 13 14  1  0  0  0  0
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 14 19  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  1  0  0  0  0
 21 37  2  3  0  0  0
 22 23  1  0  0  0  0
 22 33  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  3  0  0  0
 36 37  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.1468353

>  <SwHBa>
35.852406

>  <SHCsats>
0

>  <SHother>
7.8589129

>  <SssCH2>
0.47551116

>  <ETA_Shape_Y>
0.30693999

>  <ETA_dBetaP>
-0.0473

>  <nAtomP>
17

>  <MDEC-24>
2.2855546

>  <MDEC-33>
14.068643

>  <MDEC-34>
1.9698397

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(CC)c1cc(ccc1)-c1cc(ccc1)-c1c2c(ncc1C)c(ccc2)C(F)(F)F
  MOE2013           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9002    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4921   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0943    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5422    2.0306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
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  6 11  2  3  0  0  0
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  3  0  0  0
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 14 18  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  1  0  0  0  0
 19 28  2  3  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <VC-4>
0.049560592

>  <VC-6>
0.015917368

>  <SPC-4>
7.1220493

>  <SwHBa>
23.488379

>  <SHCsats>
0.97842222

>  <SHother>
6.5713973

>  <SssCH2>
0.14837745

>  <ETA_Shape_Y>
0.29493999

>  <ETA_dBetaP>
-0.015629999

>  <nAtomP>
25

>  <MDEC-24>
2.0913112

>  <MDEC-33>
11.75175

>  <MDEC-34>
2.1887937

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2C[NH+]2CCCCC2)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0897   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0828   -2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8867   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2887   -2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  3  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  3  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  3  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  3  0  0  0
 36 37  1  0  0  0  0
M  CHG  1  21   1
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.804585

>  <SwHBa>
19.600054

>  <SHCsats>
2.0759437

>  <SHother>
6.4941077

>  <SssCH2>
5.7958021

>  <ETA_Shape_Y>
0.27601001

>  <ETA_dBetaP>
-0.18919

>  <nAtomP>
25

>  <MDEC-24>
2.567879

>  <MDEC-33>
7.9527645

>  <MDEC-34>
1.8727652

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1c2nc(n(c2ccc1)-c1cc(Oc2cc(S(=O)(=O)CC)ccc2)ccc1)C
  MOE2013           2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2966   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    1.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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$$$$
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>  <VC-4>
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <ETA_dBetaP>
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>  <nAtomP>
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>  <MDEC-33>
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>  <MDEC-34>
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>  <MLFER_A>
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>  <Classification>
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$$$$
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  MOE2013           2D

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>  <VC-4>
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <SHother>
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>  <SssCH2>
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>  <ETA_Shape_Y>
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>  <nAtomP>
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$$$$
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  MOE2013           2D

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 23 24  1  0  0  0  0
 23 39  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
M  CHG  1  36  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.7309961

>  <SwHBa>
25.653273

>  <SHCsats>
0

>  <SHother>
10.271228

>  <SssCH2>
0.037392046

>  <ETA_Shape_Y>
0.33166999

>  <ETA_dBetaP>
0

>  <nAtomP>
25

>  <MDEC-24>
2.564919

>  <MDEC-33>
16.040703

>  <MDEC-34>
2.3761799

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(-n3c4c(nc3C)cccc4)ccc2)ccc1
  MOE2013           2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    0.7570    1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2950    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0891    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6804    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2149    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5818    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  3  0  0  0
 14 15  1  0  0  0  0
 14 18  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
4.7815003

>  <SwHBa>
27.647869

>  <SHCsats>
0

>  <SHother>
6.4608526

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.29695001

>  <ETA_dBetaP>
0

>  <nAtomP>
25

>  <MDEC-24>
0

>  <MDEC-33>
5.8659396

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)C)cc1
  MOE2013           2D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.0698    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4044   -2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345   -0.7583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7524   -0.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7758    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8675    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2659   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9834   -1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0421    1.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1862    0.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5928    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6517    2.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2038    2.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2828    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1282    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8846   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0937   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 28  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <VC-4>
0.37079081

>  <VC-6>
0.27383962

>  <SPC-4>
9.5545273

>  <SwHBa>
9.1695414

>  <SHCsats>
5.9985619

>  <SHother>
1.2390037

>  <SssCH2>
7.726069

>  <ETA_Shape_Y>
0.30892

>  <ETA_dBetaP>
-0.40000001

>  <nAtomP>
7

>  <MDEC-24>
7.5844893

>  <MDEC-33>
8.9840899

>  <MDEC-34>
8.184721

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(OCc2ccc(cc2)[C@@H](Cc2ccccc2)C(=O)[O-])ccc1
  MOE2013           2D

 47 52  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.0481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.5525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -3.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -3.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -9.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -7.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -6.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -6.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -9.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -9.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -6.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9956   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -7.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -9.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823  -10.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823  -10.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300  -11.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7300  -11.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822  -10.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345   -9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345   -9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9822  -10.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7345   -9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2345   -9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7300  -11.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778  -13.0108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 22  2  3  0  0  0
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  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  2  3  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  3  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 34 31  1  1  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  3  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 39 40  2  3  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  3  0  0  0
M  CHG  1  44  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
7.5663085

>  <SwHBa>
38.22823

>  <SHCsats>
1.5742313

>  <SHother>
12.347705

>  <SssCH2>
0.44271061

>  <ETA_Shape_Y>
0.31687999

>  <ETA_dBetaP>
0

>  <nAtomP>
25

>  <MDEC-24>
2.7389359

>  <MDEC-33>
17.892508

>  <MDEC-34>
2.3361504

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1
  MOE2013           2D

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -2.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.5574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -3.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -3.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -5.2084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -3.1616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -4.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5918   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  2  3  0  0  0
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 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
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 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.074038401

>  <VC-6>
0.05209782

>  <SPC-4>
8.0737371

>  <SwHBa>
8.3977861

>  <SHCsats>
1.0923243

>  <SHother>
5.824008

>  <SssCH2>
-1.7712731

>  <ETA_Shape_Y>
0.15441

>  <ETA_dBetaP>
-0.31896999

>  <nAtomP>
7

>  <MDEC-24>
8.1152372

>  <MDEC-33>
0.79370052

>  <MDEC-34>
3.0663757

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN(C)c1ccccc1)c2CCC
  MOE2013           2D

 28 30  0  0  1  0  0  0  0  0999 V2000
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   -0.5455   -2.0500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0131   -4.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3916   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9320   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -3.0441    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    4.2539   -8.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
4.5151939

>  <SwHBa>
14.447221

>  <SHCsats>
3.363163

>  <SHother>
3.6010261

>  <SssCH2>
3.3532853

>  <ETA_Shape_Y>
0.26513001

>  <ETA_dBetaP>
-0.25893

>  <nAtomP>
10

>  <MDEC-24>
1.5132897

>  <MDEC-33>
5.1692352

>  <MDEC-34>
1.811572

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2ccccc2)C)cc1
  MOE2013           2D

 25 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -2.0508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.5422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -3.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -5.1862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -3.1353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -4.6439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5944   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5844    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1067   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  3  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.5643353

>  <SwHBa>
12.718496

>  <SHCsats>
0

>  <SHother>
5.2079563

>  <SssCH2>
0.41963908

>  <ETA_Shape_Y>
0.17354999

>  <ETA_dBetaP>
-0.25999999

>  <nAtomP>
7

>  <MDEC-24>
5.1514335

>  <MDEC-33>
0.79370052

>  <MDEC-34>
2.3471363

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NCC2(CCCCC2)c2ccccc2)C)cc1
  MOE2013           2D

 33 37  0  0  1  0  0  0  0  0999 V2000
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   -1.2936    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2068   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9024   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0532   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5532   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0346    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2829    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 31  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  3  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.29251251

>  <VC-6>
0.15192768

>  <SPC-4>
7.956305

>  <SwHBa>
21.304386

>  <SHCsats>
5.5711331

>  <SHother>
3.1304634

>  <SssCH2>
11.954239

>  <ETA_Shape_Y>
0.18672

>  <ETA_dBetaP>
-0.27272999

>  <nAtomP>
7

>  <MDEC-24>
13.917068

>  <MDEC-33>
3.8995705

>  <MDEC-34>
6.1023059

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(ccc1)-c1ccc(cc1)-c1nc2c(nc1C)c(ccc2)C(F)(F)F
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  3  0  0  0
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 24 25  2  3  0  0  0
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 26 27  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.7203422

>  <SwHBa>
20.685471

>  <SHCsats>
0

>  <SHother>
6.1750975

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.30702001

>  <ETA_dBetaP>
-0.01613

>  <nAtomP>
25

>  <MDEC-24>
1.6193752

>  <MDEC-33>
9.7629805

>  <MDEC-34>
1.9939489

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1cc(N(CCCOc2ccc3c(onc3C(F)(F)F)c2CCC)C)ccc1CC(=O)[O-]
  MOE2013           2D

 33 35  0  0  1  0  0  0  0  0999 V2000
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    5.1896   -1.5226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2 29  2  3  0  0  0
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  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  3  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  1  33  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.6972799

>  <SwHBa>
10.482901

>  <SHCsats>
3.4800525

>  <SHother>
2.7601609

>  <SssCH2>
2.9082735

>  <ETA_Shape_Y>
0.32227001

>  <ETA_dBetaP>
-0.27272999

>  <nAtomP>
10

>  <MDEC-24>
1.4418707

>  <MDEC-33>
7.313374

>  <MDEC-34>
1.6695596

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
Clc1c(cccc1C(F)(F)F)COc1cc(ccc1)-c1c2c(nnc1Cc1ccccc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    1.4853    2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    2.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    4.1065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    1.1065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  3  0  0  0
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  3 12  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 19  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  1  0  0  0  0
 21 36  2  3  0  0  0
 22 23  1  0  0  0  0
 22 33  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <VC-4>
0.026997462

>  <VC-6>
0.0077934959

>  <SPC-4>
7.3853812

>  <SwHBa>
25.93943

>  <SHCsats>
0

>  <SHother>
8.7426071

>  <SssCH2>
0.24820422

>  <ETA_Shape_Y>
0.29631001

>  <ETA_dBetaP>
-0.09375

>  <nAtomP>
17

>  <MDEC-24>
4.4978175

>  <MDEC-33>
13.804522

>  <MDEC-34>
4.036026

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](CO)c2ccccc2)CC)cc1
  MOE2013           2D

 28 29  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
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 14 27  2  3  0  0  0
 15 25  1  0  0  0  0
 16 15  1  1  0  0  0
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 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.0743809

>  <SwHBa>
11.817508

>  <SHCsats>
2.6672328

>  <SHother>
5.2432365

>  <SssCH2>
0.024723835

>  <ETA_Shape_Y>
0.19543

>  <ETA_dBetaP>
-0.29464

>  <nAtomP>
7

>  <MDEC-24>
5.527669

>  <MDEC-33>
2.1025789

>  <MDEC-34>
2.7271402

>  <MLFER_A>
1.11

>  <Classification>
0

$$$$
S(=O)(=O)(C(C)C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  -16.8843   -0.8181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8331   -1.3589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3081    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  2  3  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  1  0  0  0  0
 18 26  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.042943116

>  <VC-6>
0.043155927

>  <SPC-4>
7.6585178

>  <SwHBa>
22.132021

>  <SHCsats>
1.4456551

>  <SHother>
7.7256117

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.28863999

>  <ETA_dBetaP>
-0.045449998

>  <nAtomP>
26

>  <MDEC-24>
2.1703773

>  <MDEC-33>
9.1078358

>  <MDEC-34>
1.9222677

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCn1nnc3cc(ccc13)CC(=O)[O-])c2CCC
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.5382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.0519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -3.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -4.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8643   -3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -4.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9411   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8292    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6110    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962    1.8502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.2847   -8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
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 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  29  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.4697719

>  <SwHBa>
8.6818552

>  <SHCsats>
3.7818525

>  <SHother>
3.0900517

>  <SssCH2>
2.3354089

>  <ETA_Shape_Y>
0.33129001

>  <ETA_dBetaP>
-0.23485

>  <nAtomP>
10

>  <MDEC-24>
1.4314169

>  <MDEC-33>
7.3646069

>  <MDEC-34>
1.6844742

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(ccc1)-c1cc(ccc1)-c1c2c(ncc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -3.8828    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1960    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5262    2.1348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  1  0  0  0  0
 18 26  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.2160578

>  <SwHBa>
23.894968

>  <SHCsats>
0

>  <SHother>
7.3033223

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.28055999

>  <ETA_dBetaP>
0.01667

>  <nAtomP>
25

>  <MDEC-24>
2.2369986

>  <MDEC-33>
9.0935946

>  <MDEC-34>
1.9937414

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1c2nc(n(c2ccc1)-c1cc(Oc2cc(S(=O)(=O)C(C)C)ccc2)ccc1)C
  MOE2013           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.0137   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303   -3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560   -3.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0983   -3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2149   -4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4800   -6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3634   -5.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  3  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.029444385

>  <VC-6>
0.03925918

>  <SPC-4>
6.8727117

>  <SwHBa>
27.826607

>  <SHCsats>
1.3940841

>  <SHother>
5.7529583

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.33002001

>  <ETA_dBetaP>
-0.058329999

>  <nAtomP>
25

>  <MDEC-24>
0

>  <MDEC-33>
8.5928917

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN(CC)c1ccc(cc1)CC(=O)[O-])c2CCC
  MOE2013           2D

 33 35  0  0  1  0  0  0  0  0999 V2000
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   -1.0731    1.8299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1951    4.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0648    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4622    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7146    4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6260    5.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0557    3.6997    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3172    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7987    9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  3  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  29  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.1288271

>  <SwHBa>
10.833604

>  <SHCsats>
4.4360504

>  <SHother>
3.2993364

>  <SssCH2>
3.6165128

>  <ETA_Shape_Y>
0.29352

>  <ETA_dBetaP>
-0.26515001

>  <nAtomP>
10

>  <MDEC-24>
1.5901787

>  <MDEC-33>
5.7913489

>  <MDEC-34>
1.6566747

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
Clc1ccccc1S(=O)(=O)[C@@](C(OC)=O)(C)[C@@H]1CCc2c([nH]c3c2cc(Cl)cc3)C1
  MOE2013           2D

 30 33  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0093   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -4.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -3.7540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5334   -5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -5.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8855   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 11 17  1  0  0  0  0
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 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  1  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  3  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.11383274

>  <VC-6>
0.151867

>  <SPC-4>
8.3503885

>  <SwHBa>
20.395206

>  <SHCsats>
2.9775298

>  <SHother>
3.1669486

>  <SssCH2>
1.9888252

>  <ETA_Shape_Y>
0.3001

>  <ETA_dBetaP>
-0.15000001

>  <nAtomP>
9

>  <MDEC-24>
2.5937057

>  <MDEC-33>
9.8320837

>  <MDEC-34>
3.1524324

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1ccccc1
  MOE2013           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -5.2125    6.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  3  0  0  0
  6  7  1  0  0  0  0
  6 19  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  3  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
4.9207559

>  <SwHBa>
23.56905

>  <SHCsats>
0

>  <SHother>
7.9958515

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.30557001

>  <ETA_dBetaP>
0.03571

>  <nAtomP>
24

>  <MDEC-24>
2.3516693

>  <MDEC-33>
12.145965

>  <MDEC-34>
2.2537975

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
Clc1ccc(Oc2cc(S(=O)(=O)C)ccc2)cc1-n1c2c(nc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.5858541

>  <SwHBa>
19.176233

>  <SHCsats>
0

>  <SHother>
6.7651172

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.29922

>  <ETA_dBetaP>
-0.096770003

>  <nAtomP>
25

>  <MDEC-24>
1.806847

>  <MDEC-33>
7.6180511

>  <MDEC-34>
1.8453947

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1c2nc(n(c2ccc1)-c1cc(Oc2cc(S(=O)(=O)C)ccc2)ccc1)C
  MOE2013           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    5.1753    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  3  0  0  0
  3  4  1  0  0  0  0
  3  7  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 24  2  3  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
5.2907743

>  <SwHBa>
27.602087

>  <SHCsats>
0

>  <SHother>
5.846261

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31773999

>  <ETA_dBetaP>
-0.02679

>  <nAtomP>
25

>  <MDEC-24>
0

>  <MDEC-33>
7.7036209

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NCC(C)(c2ccccc2)c2ccccc2)C)cc1
  MOE2013           2D

 35 39  0  0  1  0  0  0  0  0999 V2000
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   -3.8963    0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943    0.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8980   -0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  2  3  0  0  0
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  4 13  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 26  2  3  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <VC-4>
0.29251251

>  <VC-6>
0.18139046

>  <SPC-4>
8.6680613

>  <SwHBa>
32.257

>  <SHCsats>
4.5606122

>  <SHother>
5.3531847

>  <SssCH2>
5.4976158

>  <ETA_Shape_Y>
0.20508

>  <ETA_dBetaP>
-0.15714

>  <nAtomP>
7

>  <MDEC-24>
12.996836

>  <MDEC-33>
4.8773775

>  <MDEC-34>
7.0149555

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
Clc1c2nccc(c2ccc1)-c1cc(Oc2cc(S(=O)(=O)C)ccc2)ccc1
  MOE2013           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  5  2  3  0  0  0
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  7 12  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 25  2  3  0  0  0
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 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
4.913404

>  <SwHBa>
31.914211

>  <SHCsats>
0

>  <SHother>
6.852345

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.28679001

>  <ETA_dBetaP>
0.053569999

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
8.2710028

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2C(C)C)C(=CC=C3)C#N)ccc1
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   10.3923    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0204   -1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4871   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  3  0  0  0
  6  7  2  3  0  0  0
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  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 26  1  0  0  0  0
 17 18  2  3  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 24  2  3  0  0  0
 23 27  1  0  0  0  0
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 25 26  2  3  0  0  0
 27 28  3  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
5.7609053

>  <SwHBa>
27.169094

>  <SHCsats>
1.4951409

>  <SHother>
6.0844603

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.32594001

>  <ETA_dBetaP>
0.024189999

>  <nAtomP>
27

>  <MDEC-24>
0

>  <MDEC-33>
10.236419

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(C(C)C)c1cc(Oc2cc(-n3c4c(nc3C)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -0.7483   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2378   -2.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1195   -2.3294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  2  3  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  3  0  0  0
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 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  3  0  0  0
 16 17  1  0  0  0  0
 16 20  2  3  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.042943116

>  <VC-6>
0.043155927

>  <SPC-4>
8.0358877

>  <SwHBa>
18.67034

>  <SHCsats>
1.4495858

>  <SHother>
6.5435877

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31632

>  <ETA_dBetaP>
-0.11364

>  <nAtomP>
25

>  <MDEC-24>
1.7414583

>  <MDEC-33>
8.5928917

>  <MDEC-34>
1.9222677

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(OCCCC=C)=O)C)cc1
  MOE2013           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
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    6.4897   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -0.7659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2935   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <VC-4>
0.20412414

>  <VC-6>
0.11864191

>  <SPC-4>
5.8462501

>  <SwHBa>
14.137442

>  <SHCsats>
4.8738565

>  <SHother>
2.0783763

>  <SssCH2>
7.1252441

>  <ETA_Shape_Y>
0.20833001

>  <ETA_dBetaP>
-0.30000001

>  <nAtomP>
7

>  <MDEC-24>
7.3363075

>  <MDEC-33>
3.5167592

>  <MDEC-34>
4.9734483

>  <MLFER_A>
0.546

>  <Classification>
0

$$$$
Clc1c2ncc(C)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(=O)N2CCCC2)ccc1
  MOE2013           2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8936    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3922    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4995    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0337    2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4847    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  3  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0

>  <VC-6>
0

>  <SPC-4>
5.0157557

>  <SwHBa>
33.256409

>  <SHCsats>
1.8882873

>  <SHother>
6.1904941

>  <SssCH2>
3.84829

>  <ETA_Shape_Y>
0.34437001

>  <ETA_dBetaP>
-0.070309997

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
12.101068

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](C(=O)N2CCCCC2)c2ccccc2)CC)cc1
  MOE2013           2D

 34 36  0  0  1  0  0  0  0  0999 V2000
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   -0.7525    2.9041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3763    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2285   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  2  3  0  0  0
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 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.9998665

>  <SwHBa>
11.565605

>  <SHCsats>
3.6290553

>  <SHother>
5.2716212

>  <SssCH2>
4.176733

>  <ETA_Shape_Y>
0.21738

>  <ETA_dBetaP>
-0.32352999

>  <nAtomP>
7

>  <MDEC-24>
6.3630557

>  <MDEC-33>
3.7250352

>  <MDEC-34>
3.0518303

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(ccc1)COc1cc(ccc1)-c1n2c(nc1C(C)C)C(=CC=C2)C(F)(F)F
  MOE2013           2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  3  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.9877343

>  <SwHBa>
20.18792

>  <SHCsats>
1.6283211

>  <SHother>
6.2916818

>  <SssCH2>
0.15785585

>  <ETA_Shape_Y>
0.30643001

>  <ETA_dBetaP>
-0.125

>  <nAtomP>
16

>  <MDEC-24>
1.7903725

>  <MDEC-33>
9.6069965

>  <MDEC-34>
2.0265486

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](COCC(=O)N(C)C)c2ccccc2)CC)cc1
  MOE2013           2D

 34 35  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 34  2  3  0  0  0
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 14 33  2  3  0  0  0
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 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  3  0  0  0
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 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
9.2416296

>  <SwHBa>
11.802443

>  <SHCsats>
2.869426

>  <SHother>
5.2907691

>  <SssCH2>
0.16463491

>  <ETA_Shape_Y>
0.21979

>  <ETA_dBetaP>
-0.32352999

>  <nAtomP>
7

>  <MDEC-24>
5.7933879

>  <MDEC-33>
2.651052

>  <MDEC-34>
2.8562303

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C)c(c2ccc1)-c1cc(ccc1)CNc1c2c(ccc1)c(ccc2)CC(=O)[O-]
  MOE2013           2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 26 30  2  3  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  1  37  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.3460541

>  <SwHBa>
29.499826

>  <SHCsats>
0

>  <SHother>
7.5803585

>  <SssCH2>
0.29728553

>  <ETA_Shape_Y>
0.34634

>  <ETA_dBetaP>
-0.0473

>  <nAtomP>
16

>  <MDEC-24>
2.1615269

>  <MDEC-33>
14.846919

>  <MDEC-34>
2.1201167

>  <MLFER_A>
0.44

>  <Classification>
1

$$$$
Clc1c2ncc(C)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(=O)NCCC)ccc1
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.4888   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6977    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5884   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8896    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4876    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7845   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996    2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  3  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0

>  <VC-6>
0

>  <SPC-4>
4.4944568

>  <SwHBa>
32.601589

>  <SHCsats>
1.2851188

>  <SHother>
6.2463546

>  <SssCH2>
1.5630339

>  <ETA_Shape_Y>
0.32936001

>  <ETA_dBetaP>
-0.032260001

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
12.101068

>  <MDEC-34>
0

>  <MLFER_A>
0.37099999

>  <Classification>
1

$$$$
S(=O)(=O)(C)c1cc(ccc1)-c1cc(ccc1)-c1c2c(ncc1CC)c(ccc2)C(F)(F)F
  MOE2013           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8907    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0911    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3837    3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0868    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813    4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9903    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9946   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6977   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3966   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2872    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5841    1.5447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0409   -0.5059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5335    2.0878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  1  0  0  0  0
 18 28  2  3  0  0  0
 19 20  1  0  0  0  0
 19 25  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.6472611

>  <SwHBa>
23.657814

>  <SHCsats>
1.0350469

>  <SHother>
6.5578561

>  <SssCH2>
0.60543972

>  <ETA_Shape_Y>
0.29493999

>  <ETA_dBetaP>
-0.015629999

>  <nAtomP>
25

>  <MDEC-24>
2.2058442

>  <MDEC-33>
11.75175

>  <MDEC-34>
2.1887937

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2C(C)(C)C)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9015    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0976    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1066    2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400   -1.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5521    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4499   -4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846   -4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9256   -3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049   -5.0910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2462   -2.1604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3909   -3.9464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  3  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  3  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  3  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
M  END
>  <VC-4>
0.31449792

>  <VC-6>
0.076798171

>  <SPC-4>
7.6601968

>  <SwHBa>
18.967506

>  <SHCsats>
1.4834493

>  <SHother>
6.5060625

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.27516001

>  <ETA_dBetaP>
-0.125

>  <nAtomP>
25

>  <MDEC-24>
3.6180193

>  <MDEC-33>
7.9527645

>  <MDEC-34>
4.1360803

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](C(OC)=O)c2ccccc2)CC)cc1
  MOE2013           2D

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1653    1.7726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0763   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.1031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -2.9379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -2.3305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    0.0495    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.6458   -1.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0552    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7130    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  3  0  0  0
 15 27  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  3  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.52917

>  <SwHBa>
10.073413

>  <SHCsats>
1.2209656

>  <SHother>
5.5416398

>  <SssCH2>
0.19128685

>  <ETA_Shape_Y>
0.22113

>  <ETA_dBetaP>
-0.27500001

>  <nAtomP>
7

>  <MDEC-24>
5.1514335

>  <MDEC-33>
3.7250352

>  <MDEC-34>
3.0518303

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
O=C(NCC1(CCCCC1)c1ccccc1)[C@@]1([C@@H]2CCc3c(cccc3)[C@]2(CCC1)C)C
  MOE2013           2D

 32 36  0  0  1  0  0  0  0  0999 V2000
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   -0.0107    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2783    6.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2553    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8365    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 17  2  1  1  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 32  1  6  0  0  0
 18 19  1  1  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <VC-4>
0.29251251

>  <VC-6>
0.15192768

>  <SPC-4>
7.6008062

>  <SwHBa>
24.653366

>  <SHCsats>
5.3471308

>  <SHother>
3.2652583

>  <SssCH2>
12.573724

>  <ETA_Shape_Y>
0.15889999

>  <ETA_dBetaP>
-0.25781

>  <nAtomP>
6

>  <MDEC-24>
14.485548

>  <MDEC-33>
2.7429917

>  <MDEC-34>
5.6804047

>  <MLFER_A>
0.37099999

>  <Classification>
0

$$$$
Clc1c(cccc1C(F)(F)F)COc1cc(ccc1)-c1c2c(nnc1Cc1ccccc1)c(Cl)ccc2
  MOE2013           2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.2905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    0.7598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    3.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    5.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7648    6.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5118    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2588    3.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7588    3.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5118    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7647    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2647    6.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   10.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5177    7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  1  0  0  0  0
 21 37  2  3  0  0  0
 22 23  1  0  0  0  0
 22 33  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  3  0  0  0
 36 37  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.2222052

>  <SwHBa>
36.393871

>  <SHCsats>
0

>  <SHother>
7.8233438

>  <SssCH2>
0.71113932

>  <ETA_Shape_Y>
0.30693999

>  <ETA_dBetaP>
-0.0473

>  <nAtomP>
17

>  <MDEC-24>
2.0824275

>  <MDEC-33>
13.804522

>  <MDEC-34>
1.8128306

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1c2nnc(Cc3ccccc3)c(c2ccc1)-c1cc(OCc2c(cccc2F)C(F)(F)F)ccc1
  MOE2013           2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -2.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855   -5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -6.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782   -7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7826  -11.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815  -10.9261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  2  3  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
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 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  3  0  0  0
 25 26  2  3  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  3  0  0  0
 36 37  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.1468353

>  <SwHBa>
30.186119

>  <SHCsats>
0

>  <SHother>
8.362072

>  <SssCH2>
0.004621706

>  <ETA_Shape_Y>
0.31446001

>  <ETA_dBetaP>
-0.0473

>  <nAtomP>
17

>  <MDEC-24>
2.2855546

>  <MDEC-33>
14.068643

>  <MDEC-34>
1.9698397

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NCCc2ccccc2)C)cc1
  MOE2013           2D

 28 31  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 26  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.20412414

>  <VC-6>
0.1224649

>  <SPC-4>
6.2792625

>  <SwHBa>
20.499594

>  <SHCsats>
4.3708029

>  <SHother>
3.3804917

>  <SssCH2>
6.6433187

>  <ETA_Shape_Y>
0.22113

>  <ETA_dBetaP>
-0.21428999

>  <nAtomP>
7

>  <MDEC-24>
7.5399675

>  <MDEC-33>
3.8995705

>  <MDEC-34>
4.9856706

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
FC(F)(F)c1c2nnc(Cc3ccccc3)c(c2ccc1)-c1cc(OCc2n(c3c(c2)cccc3)C)ccc1
  MOE2013           2D

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    0.7710    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6655    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  3  0  0  0
  6  7  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  2  3  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  3  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  3  0  0  0
 30 31  1  0  0  0  0
 30 32  2  3  0  0  0
 32 33  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.5749674

>  <SwHBa>
37.679108

>  <SHCsats>
0

>  <SHother>
9.1053553

>  <SssCH2>
0.77326733

>  <ETA_Shape_Y>
0.32082

>  <ETA_dBetaP>
-0.051279999

>  <nAtomP>
17

>  <MDEC-24>
2.5128067

>  <MDEC-33>
13.375722

>  <MDEC-34>
2.2287195

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN1c3c(CC1=O)cc(cc3)C(=O)[O-])c2CCC
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.5448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -2.0502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8330    1.1757    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  3  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  29  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
6.3259392

>  <SwHBa>
6.8975787

>  <SHCsats>
3.7630959

>  <SHother>
3.1385078

>  <SssCH2>
2.2701945

>  <ETA_Shape_Y>
0.36427999

>  <ETA_dBetaP>
-0.24242

>  <nAtomP>
12

>  <MDEC-24>
1.4607507

>  <MDEC-33>
9.4528656

>  <MDEC-34>
1.7525212

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](C(=O)N(C)C)c2ccccc2)CC)cc1
  MOE2013           2D

 31 32  0  0  1  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
9.1397905

>  <SwHBa>
10.940359

>  <SHCsats>
1.1870768

>  <SHother>
5.3694563

>  <SssCH2>
0.23739795

>  <ETA_Shape_Y>
0.24121

>  <ETA_dBetaP>
-0.29032001

>  <nAtomP>
7

>  <MDEC-24>
5.1514335

>  <MDEC-33>
3.7250352

>  <MDEC-34>
3.0518303

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(Oc2ccc(OC)cc2)ccc1
  MOE2013           2D

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 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
5.5200014

>  <SwHBa>
34.932709

>  <SHCsats>
0

>  <SHother>
9.5988789

>  <SssCH2>
0.52670979

>  <ETA_Shape_Y>
0.29543999

>  <ETA_dBetaP>
-0.03472

>  <nAtomP>
24

>  <MDEC-24>
2.6889682

>  <MDEC-33>
12.166094

>  <MDEC-34>
2.2378085

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(-n3c4c(nc3C)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
 29 30  2  3  0  0  0
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M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.4539504

>  <SwHBa>
18.44582

>  <SHCsats>
0

>  <SHother>
6.6368904

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.30364999

>  <ETA_dBetaP>
-0.088710003

>  <nAtomP>
25

>  <MDEC-24>
1.7414583

>  <MDEC-33>
7.7036209

>  <MDEC-34>
1.9413359

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(c(c2ccc1)-c1cc(Oc2ccc(cc2)CO)ccc1)-c1ccccc1
  MOE2013           2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 33 34  2  3  0  0  0
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M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
5.58812

>  <SwHBa>
33.7384

>  <SHCsats>
0

>  <SHother>
9.6947937

>  <SssCH2>
-0.062441673

>  <ETA_Shape_Y>
0.30443999

>  <ETA_dBetaP>
-0.01429

>  <nAtomP>
29

>  <MDEC-24>
2.6644022

>  <MDEC-33>
12.858431

>  <MDEC-34>
2.2725716

>  <MLFER_A>
0.34799999

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NCC23CC4CC(C2)CC(C3)C4)C)cc1
  MOE2013           2D

 31 36  0  0  1  0  0  0  0  0999 V2000
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   15.9826   -4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  3  0  0  0
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  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.32912415

>  <VC-6>
0.1224649

>  <SPC-4>
8.1531019

>  <SwHBa>
9.2447987

>  <SHCsats>
6.0986891

>  <SHother>
1.2368838

>  <SssCH2>
14.627608

>  <ETA_Shape_Y>
0.26549

>  <ETA_dBetaP>
-0.41935

>  <nAtomP>
7

>  <MDEC-24>
11.889331

>  <MDEC-33>
5.840044

>  <MDEC-34>
6.9892344

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCNc1ccc(cc1)CC(=O)[O-])c2CCC
  MOE2013           2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   -0.1890   -6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1141   -8.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  27  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
4.5702152

>  <SwHBa>
10.339827

>  <SHCsats>
3.4820716

>  <SHother>
3.3970544

>  <SssCH2>
2.7037971

>  <ETA_Shape_Y>
0.28591001

>  <ETA_dBetaP>
-0.24194001

>  <nAtomP>
10

>  <MDEC-24>
1.5046141

>  <MDEC-33>
5.7913489

>  <MDEC-34>
1.6566747

>  <MLFER_A>
0.44

>  <Classification>
0

$$$$
S(=O)(=O)(CC)c1cc(Oc2cc(-n3c4c(nc3C)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3919   -0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7674    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1123    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143    2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  2  3  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  3  0  0  0
 15 16  1  0  0  0  0
 15 19  2  3  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.049560592

>  <VC-6>
0.015917368

>  <SPC-4>
6.9343305

>  <SwHBa>
18.637678

>  <SHCsats>
1.0060776

>  <SHother>
6.590239

>  <SssCH2>
0.11921253

>  <ETA_Shape_Y>
0.29352

>  <ETA_dBetaP>
-0.10156

>  <nAtomP>
25

>  <MDEC-24>
1.7888737

>  <MDEC-33>
7.7036209

>  <MDEC-34>
1.9413359

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(C(CC)(C(OC)=O)c2ccccc2)CC)cc1
  MOE2013           2D

 32 33  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -2.0509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.5422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9665   -4.6439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -1.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    0.4243    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.9963   -0.3214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.2506   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7420    0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9876    2.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2978   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6044   -3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9009   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5944   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  2  3  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.094476782

>  <VC-6>
0.085837476

>  <SPC-4>
9.9819622

>  <SwHBa>
10.350819

>  <SHCsats>
2.4017282

>  <SHother>
5.3864727

>  <SssCH2>
0.38324237

>  <ETA_Shape_Y>
0.17004

>  <ETA_dBetaP>
-0.28906

>  <nAtomP>
7

>  <MDEC-24>
9.0474205

>  <MDEC-33>
1.6983813

>  <MDEC-34>
4.44203

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
S(=O)(=O)(N(C)c1ccc(cc1)C(O)(C(F)(F)F)c1n(ccc1)Cc1ccccc1)c1ccccc1
  MOE2013           2D

 35 38  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <VC-4>
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <nAtomP>
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>  <MDEC-33>
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>  <MDEC-34>
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>  <MLFER_A>
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>  <Classification>
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$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(NCc2n(c3c(c2)cccc3)C)ccc1
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M  END
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <SHother>
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>  <ETA_Shape_Y>
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>  <ETA_dBetaP>
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>  <nAtomP>
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>  <MDEC-24>
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>  <MDEC-33>
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>  <MDEC-34>
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>  <MLFER_A>
0.197

>  <Classification>
1

$$$$
S(=O)(=O)(CC)c1cc(Oc2cc(-n3c4c(nc3C)c(ccc4)C(F)(F)F)ccc2)cc(F)c1
  MOE2013           2D

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>  <VC-4>
0.049560592

>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <SHother>
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>  <SssCH2>
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>  <ETA_Shape_Y>
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>  <ETA_dBetaP>
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>  <nAtomP>
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>  <MDEC-24>
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>  <MDEC-33>
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>  <MLFER_A>
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>  <Classification>
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$$$$
Clc1cc2c3CC[C@H](Cc3[nH]c2cc1)[C@](S(=O)(=O)c1ccc(F)cc1)(C(OC)=O)C
  MOE2013           2D

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   13.5144   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419    0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339    0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  3  0  0  0
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  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
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  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 26  1  0  0  0  0
 15 30  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <VC-4>
0.11383274

>  <VC-6>
0.15300576

>  <SPC-4>
8.3681898

>  <SwHBa>
15.795753

>  <SHCsats>
3.0792072

>  <SHother>
3.7233527

>  <SssCH2>
1.743832

>  <ETA_Shape_Y>
0.30892

>  <ETA_dBetaP>
-0.15000001

>  <nAtomP>
9

>  <MDEC-24>
2.7296412

>  <MDEC-33>
9.0265894

>  <MDEC-34>
2.9784884

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
S(=O)(=O)(NC)c1cc(ccc1)-c1ccc(cc1)-c1nc2c(nc1C)c(ccc2)C(F)(F)F
  MOE2013           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    0.7390   -1.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    1.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    0.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9033   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6337    6.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3411    6.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2571    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5625    3.1320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9961    5.1763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5182    2.5656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  3  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  3  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <VC-4>
0.038998317

>  <VC-6>
0.01239661

>  <SPC-4>
7.2007217

>  <SwHBa>
20.381132

>  <SHCsats>
0

>  <SHother>
6.2658563

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.29886001

>  <ETA_dBetaP>
-0.03906

>  <nAtomP>
26

>  <MDEC-24>
1.6193752

>  <MDEC-33>
9.7629805

>  <MDEC-34>
1.9939489

>  <MLFER_A>
0.359

>  <Classification>
1

$$$$
FC(F)(F)c1noc2c1ccc(OCCCn1c3c(nc1)cc(cc3)CC(=O)[O-])c2CCC
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.5382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.0519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -3.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -4.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -4.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8317   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3702   -2.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3412   -4.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1643   -2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0950   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7279   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6802   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8292    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6110    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962    1.8502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7549   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9651   -7.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  3  0  0  0
 19 20  1  0  0  0  0
 19 22  2  3  0  0  0
 20 21  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  29  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.4697719

>  <SwHBa>
10.89991

>  <SHCsats>
3.6597419

>  <SHother>
3.6472352

>  <SssCH2>
2.5991435

>  <ETA_Shape_Y>
0.32907

>  <ETA_dBetaP>
-0.25

>  <nAtomP>
10

>  <MDEC-24>
1.5155636

>  <MDEC-33>
7.3646069

>  <MDEC-34>
1.6844742

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
Clc1cc(CN(CCCC)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)c(O)cc1
  MOE2013           2D

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -1.2954    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5000    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    3.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7509   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0018   -2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2509   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7519   -2.7902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -2.7923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2530   -4.2912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2499    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7499    0.2077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7499    0.2098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2488    1.7088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -3.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -5.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  3  0  0  0
 29 30  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.4371147

>  <SwHBa>
9.5543108

>  <SHCsats>
1.8396319

>  <SHother>
4.2536492

>  <SssCH2>
2.2952867

>  <ETA_Shape_Y>
0.21489

>  <ETA_dBetaP>
-0.31667

>  <nAtomP>
7

>  <MDEC-24>
5.7182894

>  <MDEC-33>
2.779865

>  <MDEC-34>
2.7636364

>  <MLFER_A>
1.573

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(-n3c4c(nc3Cc3ccc(F)cc3)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    1.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0959    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5437   -1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  2  3  0  0  0
 14 15  1  0  0  0  0
 14 25  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  3  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 36 37  2  3  0  0  0
 37 38  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
7.2128334

>  <SwHBa>
23.617973

>  <SHCsats>
0

>  <SHother>
9.1930113

>  <SssCH2>
0.15147154

>  <ETA_Shape_Y>
0.30377999

>  <ETA_dBetaP>
-0.065789998

>  <nAtomP>
25

>  <MDEC-24>
2.4636619

>  <MDEC-33>
10.253959

>  <MDEC-34>
2.1615694

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN1c3c(CC1=O)cc(cc3)CC(=O)[O-])c2CCC
  MOE2013           2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    0.7678   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.5208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -2.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0727   -4.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1799    2.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 31  2  3  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
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 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  30  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.9228673

>  <SwHBa>
8.5953121

>  <SHCsats>
3.7374852

>  <SHother>
2.946722

>  <SssCH2>
2.2365003

>  <ETA_Shape_Y>
0.35238999

>  <ETA_dBetaP>
-0.25

>  <nAtomP>
10

>  <MDEC-24>
1.5046141

>  <MDEC-33>
9.0838766

>  <MDEC-34>
1.7412472

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
Clc1cc(ccc1N(Cc1ccccc1)CC)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 27 28  0  0  1  0  0  0  0  0999 V2000
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    1.5166    2.5884    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    3.7582    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9929    1.1364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  3  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.9927535

>  <SwHBa>
12.756837

>  <SHCsats>
1.0411671

>  <SHother>
4.4249678

>  <SssCH2>
0.99503088

>  <ETA_Shape_Y>
0.19734

>  <ETA_dBetaP>
-0.28704

>  <nAtomP>
7

>  <MDEC-24>
4.8494358

>  <MDEC-33>
2.1822472

>  <MDEC-34>
3.1717551

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
O[C@@]12[C@H]([C@@H]3CC[C@H]([C@H](C)[C@H]4C[C@@]4([C@H](C(C)C)C)C)[C@]3(C[C@H]1O)C)CC=C1C[C@@H](O)CC[C@@]12C
  MOE2013           2D

 33 37  0  0  1  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
>  <VC-4>
0.3613584

>  <VC-6>
0.36061916

>  <SPC-4>
11.722598

>  <SwHBa>
3.5425222

>  <SHCsats>
7.9333081

>  <SHother>
0.20740539

>  <SssCH2>
7.5481348

>  <ETA_Shape_Y>
0.3125

>  <ETA_dBetaP>
-0.55303001

>  <nAtomP>
2

>  <MDEC-24>
10.302345

>  <MDEC-33>
10.769758

>  <MDEC-34>
12.146127

>  <MLFER_A>
0.949

>  <Classification>
0

$$$$
Clc1ccc(cc1COc1cc(ccc1)-c1c2c(nnc1Cc1ccccc1)c(Cl)ccc2)C(F)(F)F
  MOE2013           2D

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 17 33  2  3  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  3  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.004499577

>  <SPC-4>
6.3257327

>  <SwHBa>
36.476002

>  <SHCsats>
0

>  <SHother>
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>  <SssCH2>
0.71113932

>  <ETA_Shape_Y>
0.30693999

>  <ETA_dBetaP>
-0.0473

>  <nAtomP>
17

>  <MDEC-24>
2.1690898

>  <MDEC-33>
13.531515

>  <MDEC-34>
1.7021227

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1cc(ccc1N(C(CC)(C(OC)=O)c1ccccc1)CC)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 33 34  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <VC-4>
0.094476782

>  <VC-6>
0.085837476

>  <SPC-4>
10.442686

>  <SwHBa>
10.109955

>  <SHCsats>
2.3988647

>  <SHother>
4.6388073

>  <SssCH2>
0.42786855

>  <ETA_Shape_Y>
0.19557001

>  <ETA_dBetaP>
-0.30303001

>  <nAtomP>
7

>  <MDEC-24>
7.9505715

>  <MDEC-33>
3.3160064

>  <MDEC-34>
5.5960436

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NC23CC4CC(C2)CC(C3)C4)C)cc1
  MOE2013           2D

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 29 30  1  0  0  0  0
M  END
>  <VC-4>
0.29251251

>  <VC-6>
0.1224649

>  <SPC-4>
8.0420122

>  <SwHBa>
9.2886353

>  <SHCsats>
5.9157796

>  <SHother>
1.2350514

>  <SssCH2>
13.210806

>  <ETA_Shape_Y>
0.2746

>  <ETA_dBetaP>
-0.41666999

>  <nAtomP>
7

>  <MDEC-24>
11.614498

>  <MDEC-33>
6.2920237

>  <MDEC-34>
7.5908155

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N2CCCCC2(C(OC)=O)c2ccccc2)cc1
  MOE2013           2D

 32 34  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 32  2  3  0  0  0
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 13 14  1  0  0  0  0
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 14 31  2  3  0  0  0
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 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 25  1  0  0  0  0
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 21 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 30  2  3  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.094476782

>  <VC-6>
0.085837476

>  <SPC-4>
9.8438902

>  <SwHBa>
10.77253

>  <SHCsats>
2.4017282

>  <SHother>
5.3864727

>  <SssCH2>
1.9955096

>  <ETA_Shape_Y>
0.17004

>  <ETA_dBetaP>
-0.30469

>  <nAtomP>
7

>  <MDEC-24>
10.345163

>  <MDEC-33>
1.6983813

>  <MDEC-34>
4.44203

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Clc1cc(ccc1)-c1oc(C)c(n1)CN(CC(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 36 38  0  0  1  0  0  0  0  0999 V2000
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   -3.9524   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5164   -2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    2.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6069    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2333    1.4219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 13  2  3  0  0  0
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 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  3  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <VC-4>
0.074038401

>  <VC-6>
0.05209782

>  <SPC-4>
9.8623161

>  <SwHBa>
9.213892

>  <SHCsats>
1.1493961

>  <SHother>
5.3381367

>  <SssCH2>
-2.0764375

>  <ETA_Shape_Y>
0.24758001

>  <ETA_dBetaP>
-0.31944001

>  <nAtomP>
11

>  <MDEC-24>
6.8078098

>  <MDEC-33>
5.5169764

>  <MDEC-34>
4.3858919

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)N2C[C@H](CCC2)c2ccccc2)C)cc1
  MOE2013           2D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7971    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8986    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0417   -1.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  2  3  0  0  0
  3  4  2  3  0  0  0
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  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  3  0  0  0
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  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.20412414

>  <VC-6>
0.12026547

>  <SPC-4>
7.1738992

>  <SwHBa>
21.305933

>  <SHCsats>
5.6553421

>  <SHother>
3.2318599

>  <SssCH2>
9.1990576

>  <ETA_Shape_Y>
0.25885001

>  <ETA_dBetaP>
-0.26613

>  <nAtomP>
7

>  <MDEC-24>
8.3614473

>  <MDEC-33>
5.2434535

>  <MDEC-34>
5.2550616

>  <MLFER_A>
0.546

>  <Classification>
0

$$$$
Clc1cc2c3C[C@H](Cc3[nH]c2cc1)[C@@](S(=O)(=O)c1ccccc1)(F)C(=O)N(C)C
  MOE2013           2D

 29 32  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6142    0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9068    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    3.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9472    0.0095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6350    1.3425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2000    5.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5122    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4455    0.0803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6132   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4219   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  3  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
 14 24  1  6  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <VC-4>
0.058886383

>  <VC-6>
0.068227924

>  <SPC-4>
8.4237843

>  <SwHBa>
17.815271

>  <SHCsats>
2.2201853

>  <SHother>
3.993264

>  <SssCH2>
0.44502255

>  <ETA_Shape_Y>
0.31132001

>  <ETA_dBetaP>
-0.14655

>  <nAtomP>
9

>  <MDEC-24>
2.6414282

>  <MDEC-33>
8.9668369

>  <MDEC-34>
3.0639613

>  <MLFER_A>
0.37400001

>  <Classification>
1

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2C(=O)N)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3013   -2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  3  0  0  0
 16 17  1  0  0  0  0
 16 27  2  3  0  0  0
 17 18  1  0  0  0  0
 17 24  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.9700766

>  <SwHBa>
16.351765

>  <SHCsats>
0

>  <SHother>
7.5374966

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31597999

>  <ETA_dBetaP>
-0.029410001

>  <nAtomP>
29

>  <MDEC-24>
1.9734976

>  <MDEC-33>
13.281834

>  <MDEC-34>
2.2924318

>  <MLFER_A>
0.45500001

>  <Classification>
1

$$$$
ClC=1c2n(C=CC=1)c(-c1cc(Oc3cc(S(=O)(=O)NC)ccc3)ccc1)c(n2)C(C)C
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    4.1954    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    2.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637    2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850    1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7085    2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8299    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2534    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3747    0.6600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3710    1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5555    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4342    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659    4.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2602    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  1  0  0  0  0
  3 28  2  3  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  3  0  0  0
  9 10  1  0  0  0  0
  9 26  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <VC-4>
0.025499586

>  <VC-6>
0.0084998617

>  <SPC-4>
6.2519646

>  <SwHBa>
27.643616

>  <SHCsats>
1.4168814

>  <SHother>
5.8497982

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.32135999

>  <ETA_dBetaP>
-0.080650002

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
10.236419

>  <MDEC-34>
0

>  <MLFER_A>
0.359

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2ccncc2)CC)cc1
  MOE2013           2D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.0521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -0.5376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -3.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -5.1793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -3.1272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -4.6417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0958    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    0.4393    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9970   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8899    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815    1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  3  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.5446978

>  <SwHBa>
10.250638

>  <SHCsats>
1.0608572

>  <SHother>
5.053165

>  <SssCH2>
0.88061035

>  <ETA_Shape_Y>
0.16744

>  <ETA_dBetaP>
-0.28845999

>  <nAtomP>
7

>  <MDEC-24>
5.4001937

>  <MDEC-33>
0.79370052

>  <MDEC-34>
2.3471363

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN(C)c1ccc(cc1)C(=O)[O-])c2CCC
  MOE2013           2D

 31 33  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.5513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -2.0484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -3.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -4.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409   -3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3508   -3.0786    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.6610   -4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4666   -2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0085   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6982   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2721    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1563   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8140    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5038    2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2401    0.4662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7251   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -7.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  27  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.555634

>  <SwHBa>
9.0231285

>  <SHCsats>
3.5076823

>  <SHother>
3.570667

>  <SssCH2>
2.8462543

>  <ETA_Shape_Y>
0.3145

>  <ETA_dBetaP>
-0.25

>  <nAtomP>
10

>  <MDEC-24>
1.4607507

>  <MDEC-33>
6.0712886

>  <MDEC-34>
1.6700937

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
Clc1cc(ccc1N(Cc1ncsc1)CC)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 15  1  0  0  0  0
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 10 11  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.9927535

>  <SwHBa>
7.4212251

>  <SHCsats>
1.0468626

>  <SHother>
2.9852052

>  <SssCH2>
0.99616599

>  <ETA_Shape_Y>
0.20175999

>  <ETA_dBetaP>
-0.35576999

>  <nAtomP>
7

>  <MDEC-24>
4.1017294

>  <MDEC-33>
2.1822472

>  <MDEC-34>
3.1717551

>  <MLFER_A>
0.85399997

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(=O)NCCC)ccc1
  MOE2013           2D

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 36 37  1  0  0  0  0
 38 39  2  3  0  0  0
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M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
5.9993095

>  <SwHBa>
33.474648

>  <SHCsats>
1.3492726

>  <SHother>
9.5561218

>  <SssCH2>
1.9005122

>  <ETA_Shape_Y>
0.29218

>  <ETA_dBetaP>
-0.050000001

>  <nAtomP>
26

>  <MDEC-24>
2.7536671

>  <MDEC-33>
13.902684

>  <MDEC-34>
2.268039

>  <MLFER_A>
0.37099999

>  <Classification>
1

$$$$
Clc1c2nnc(Cc3ccccc3)c(c2ccc1)-c1cc(NCc2c3n(ccc3ccc2)C)ccc1
  MOE2013           2D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <VC-4>
0

>  <VC-6>
0

>  <SPC-4>
5.283071

>  <SwHBa>
49.553764

>  <SHCsats>
0

>  <SHother>
7.8834105

>  <SssCH2>
1.5101433

>  <ETA_Shape_Y>
0.33118999

>  <ETA_dBetaP>
0

>  <nAtomP>
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>  <MDEC-24>
0

>  <MDEC-33>
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>  <MDEC-34>
0

>  <MLFER_A>
0.197

>  <Classification>
1

$$$$
S(=O)(=O)(N(CC(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
  MOE2013           2D

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  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  3  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  3  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.096845925

>  <VC-6>
0.067764007

>  <SPC-4>
10.001496

>  <SwHBa>
3.7986276

>  <SHCsats>
1.207422

>  <SHother>
6.3413329

>  <SssCH2>
-2.0389342

>  <ETA_Shape_Y>
0.14281

>  <ETA_dBetaP>
-0.26613

>  <nAtomP>
16

>  <MDEC-24>
7.3812532

>  <MDEC-33>
0.79370052

>  <MDEC-34>
3.0663757

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(OCc2ccccc2)=O)C)cc1
  MOE2013           2D

 27 30  0  0  1  0  0  0  0  0999 V2000
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    2.5980   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -0.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7941   -0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8016    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.0260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9008    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0506    1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5506    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3071    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5636    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <VC-4>
0.20412414

>  <VC-6>
0.11864191

>  <SPC-4>
6.2792625

>  <SwHBa>
19.405796

>  <SHCsats>
3.5296974

>  <SHother>
3.5993621

>  <SssCH2>
5.1968722

>  <ETA_Shape_Y>
0.23077001

>  <ETA_dBetaP>
-0.20370001

>  <nAtomP>
7

>  <MDEC-24>
7.512754

>  <MDEC-33>
4.1205153

>  <MDEC-34>
5.1449165

>  <MLFER_A>
0.546

>  <Classification>
0

$$$$
Clc1cccc(C(F)(F)F)c1COc1cc(ccc1)-c1c2c(nnc1Cc1ccccc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    3.3607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.8710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    3.9179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2757    6.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7757    6.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5102    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0102    2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0161    4.0624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5102    2.5565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0043    1.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  3  0  0  0
  3  4  2  3  0  0  0
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  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  1  0  0  0  0
 21 36  2  3  0  0  0
 22 23  1  0  0  0  0
 22 33  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <VC-4>
0.026997462

>  <VC-6>
0.0077934959

>  <SPC-4>
7.3100114

>  <SwHBa>
25.397148

>  <SHCsats>
0

>  <SHother>
8.775094

>  <SssCH2>
0.012576054

>  <ETA_Shape_Y>
0.29631001

>  <ETA_dBetaP>
-0.09375

>  <nAtomP>
17

>  <MDEC-24>
4.7000365

>  <MDEC-33>
14.068643

>  <MDEC-34>
4.2238498

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1ccc(Oc2cc(S(=O)(=O)CC)ccc2)cc1-n1c2c(nc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    5.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    6.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    7.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    8.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377    6.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    9.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285    5.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    3.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0143    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7980    1.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5790    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281    3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  3  0  0  0
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  5  6  1  0  0  0  0
  5 18  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  3  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  3  0  0  0
 22 23  1  0  0  0  0
 22 25  2  3  0  0  0
 23 24  2  3  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <VC-4>
0.049560592

>  <VC-6>
0.015917368

>  <SPC-4>
7.0662341

>  <SwHBa>
19.367653

>  <SHCsats>
1.0057021

>  <SHother>
6.7187958

>  <SssCH2>
0.12453865

>  <ETA_Shape_Y>
0.28938001

>  <ETA_dBetaP>
-0.10938

>  <nAtomP>
25

>  <MDEC-24>
1.8503501

>  <MDEC-33>
7.6180511

>  <MDEC-34>
1.8453947

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN(C)c1ncc(cc1)CC(=O)[O-])c2CCC
  MOE2013           2D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -0.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -2.0465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -3.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -4.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -4.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -4.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720   -3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965   -3.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402   -3.1207    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.6455   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4594   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -2.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0031   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1542   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2416    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3608    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5469   -1.0646    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7091   -4.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -6.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  28  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.1574225

>  <SwHBa>
7.913949

>  <SHCsats>
3.5598149

>  <SHother>
3.0559485

>  <SssCH2>
2.6042521

>  <ETA_Shape_Y>
0.30576

>  <ETA_dBetaP>
-0.27344

>  <nAtomP>
10

>  <MDEC-24>
1.4314169

>  <MDEC-33>
5.7913489

>  <MDEC-34>
1.6566747

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(NCc2ccc(cc2)CC(=O)[O-])ccc1
  MOE2013           2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    0.7499    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    2.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.5492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    7.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    9.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    6.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006    7.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    9.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    9.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    6.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    5.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    5.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    7.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    7.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    9.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    9.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991   10.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991   10.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    9.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492    9.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   10.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   11.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   11.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9991   10.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7490   11.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2490   11.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989   12.9914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9991   10.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   10.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  3  0  0  0
  6  7  1  0  0  0  0
  6 19  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  3  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  3  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  37  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.380897

>  <SwHBa>
29.060566

>  <SHCsats>
0

>  <SHother>
9.6844873

>  <SssCH2>
0.24593613

>  <ETA_Shape_Y>
0.32159001

>  <ETA_dBetaP>
-0.0125

>  <nAtomP>
25

>  <MDEC-24>
2.6217942

>  <MDEC-33>
15.020523

>  <MDEC-34>
2.3324025

>  <MLFER_A>
0.44

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(CCc2ccccc2)CC)cc1
  MOE2013           2D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -2.0507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.5429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -3.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -4.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -3.1365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -5.1872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.4219    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    9.2930    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1968   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1923   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  3  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.5928106

>  <SwHBa>
13.451629

>  <SHCsats>
2.2117755

>  <SHother>
5.0119324

>  <SssCH2>
1.7392167

>  <ETA_Shape_Y>
0.15903001

>  <ETA_dBetaP>
-0.27778

>  <nAtomP>
7

>  <MDEC-24>
5.729455

>  <MDEC-33>
0.68500674

>  <MDEC-34>
2.2528253

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(-n3c4c(nc3C(C)C)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371   -1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7620   -0.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5205    2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4543   -3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5248   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9190   -3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   -2.1860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838   -3.9740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5957   -5.1155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  3  0  0  0
 14 15  1  0  0  0  0
 14 20  2  3  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.9347615

>  <SwHBa>
18.777615

>  <SHCsats>
1.6650503

>  <SHother>
6.5391946

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31632

>  <ETA_dBetaP>
-0.11364

>  <nAtomP>
25

>  <MDEC-24>
1.7414583

>  <MDEC-33>
9.8742752

>  <MDEC-34>
2.1375782

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1cc2c3C[C@H](Cc3[nH]c2cc1)[C@@](S(=O)(=O)c1cc(OC)ccc1)(F)C(OC)=O
  MOE2013           2D

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M  END
>  <VC-4>
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <ETA_Shape_Y>
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>  <ETA_dBetaP>
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>  <nAtomP>
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>  <MDEC-24>
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>  <MDEC-33>
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>  <MDEC-34>
3.2873964

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NC(=O)C23CC4CC(C2)CC(C3)C4)C)cc1
  MOE2013           2D

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M  END
>  <VC-4>
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <SHother>
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>  <SssCH2>
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>  <ETA_Shape_Y>
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>  <ETA_dBetaP>
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>  <nAtomP>
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>  <MDEC-24>
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>  <MDEC-33>
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>  <MDEC-34>
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>  <MLFER_A>
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>  <Classification>
0

$$$$
Clc1cc(ccc1N([C@@H](COc1ccc(cc1)C(OC)=O)c1ccccc1)CC)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

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>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <nAtomP>
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>  <MDEC-33>
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>  <MLFER_A>
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>  <Classification>
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$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](COCC(OC)=O)c2ccccc2)CC)cc1
  MOE2013           2D

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 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.5273218

>  <SwHBa>
11.243723

>  <SHCsats>
2.9173002

>  <SHother>
5.3684568

>  <SssCH2>
-0.034157533

>  <ETA_Shape_Y>
0.20073

>  <ETA_dBetaP>
-0.31061

>  <nAtomP>
7

>  <MDEC-24>
5.7933879

>  <MDEC-33>
2.651052

>  <MDEC-34>
2.8562303

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
  MOE2013           2D

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   -0.2602   -4.7363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 23  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.8807826

>  <SwHBa>
23.159254

>  <SHCsats>
0

>  <SHother>
7.650496

>  <SssCH2>
0.77359223

>  <ETA_Shape_Y>
0.17207

>  <ETA_dBetaP>
-0.17742001

>  <nAtomP>
7

>  <MDEC-24>
7.0324154

>  <MDEC-33>
1.5130857

>  <MDEC-34>
2.633075

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(ccc1)-c1cc(ccc1)-c1c2c(ncc1C(C)C)c(ccc2)C(F)(F)F
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    0.7497   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2992   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7939    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  2  3  0  0  0
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 18 29  2  3  0  0  0
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 19 26  2  3  0  0  0
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M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
7.1095538

>  <SwHBa>
23.707787

>  <SHCsats>
1.4870741

>  <SHother>
6.4926419

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31731999

>  <ETA_dBetaP>
-0.030300001

>  <nAtomP>
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>  <MDEC-24>
2.039207

>  <MDEC-33>
14.274216

>  <MDEC-34>
2.3418062

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
S(=O)(=O)(CCC(O)(C)C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2C)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 10 37  2  3  0  0  0
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 17 18  2  3  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  3  0  0  0
 36 37  1  0  0  0  0
M  END
>  <VC-4>
0.20767447

>  <VC-6>
0.015917368

>  <SPC-4>
7.5094452

>  <SwHBa>
20.914881

>  <SHCsats>
2.0663922

>  <SHother>
7.0726409

>  <SssCH2>
0.076593764

>  <ETA_Shape_Y>
0.25827

>  <ETA_dBetaP>
-0.10135

>  <nAtomP>
26

>  <MDEC-24>
4.0573587

>  <MDEC-33>
10.820949

>  <MDEC-34>
2.8667045

>  <MLFER_A>
0.34799999

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)N2[C@H]3[C@@H]([C@@H]4[C@H]2CCCC4)CCCC3)C)cc1
  MOE2013           2D

 32 37  0  0  1  0  0  0  0  0999 V2000
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    1.2943   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8923   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  6  0  0  0
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 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.20412414

>  <VC-6>
0.12026547

>  <SPC-4>
7.9454141

>  <SwHBa>
9.5645647

>  <SHCsats>
7.2142658

>  <SHother>
1.2168854

>  <SssCH2>
15.916648

>  <ETA_Shape_Y>
0.31478

>  <ETA_dBetaP>
-0.42969

>  <nAtomP>
7

>  <MDEC-24>
8.2304916

>  <MDEC-33>
9.9803991

>  <MDEC-34>
6.3491464

>  <MLFER_A>
0.546

>  <Classification>
0

$$$$
Clc1c2ncc(C)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(=O)NCC)ccc1
  MOE2013           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  2 12  2  3  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  2  3  0  0  0
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 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
M  END
>  <VC-4>
0

>  <VC-6>
0

>  <SPC-4>
4.4944568

>  <SwHBa>
32.4846

>  <SHCsats>
0.94414365

>  <SHother>
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>  <SssCH2>
0.59088224

>  <ETA_Shape_Y>
0.34057999

>  <ETA_dBetaP>
-0.01667

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
12.101068

>  <MDEC-34>
0

>  <MLFER_A>
0.37099999

>  <Classification>
1

$$$$
Fc1cccc(C(F)(F)F)c1COc1cc(ccc1)-c1c2c(nnc1Cc1ccccc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  3  0  0  0
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 21 36  2  3  0  0  0
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 22 33  2  3  0  0  0
 23 24  2  3  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  3  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <VC-4>
0.026997462

>  <VC-6>
0.0077934959

>  <SPC-4>
7.3100114

>  <SwHBa>
19.730862

>  <SHCsats>
0

>  <SHother>
9.2782536

>  <SssCH2>
-0.45831341

>  <ETA_Shape_Y>
0.30331001

>  <ETA_dBetaP>
-0.09375

>  <nAtomP>
17

>  <MDEC-24>
4.7000365

>  <MDEC-33>
14.068643

>  <MDEC-34>
4.2238498

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN(C(=O)C)c1ccc(cc1)CC(=O)[O-])c2CCC
  MOE2013           2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  2  3  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  3  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  30  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.575974

>  <SwHBa>
8.9842491

>  <SHCsats>
3.7374852

>  <SHother>
3.5154805

>  <SssCH2>
1.9157459

>  <ETA_Shape_Y>
0.31975999

>  <ETA_dBetaP>
-0.23529001

>  <nAtomP>
10

>  <MDEC-24>
1.5046141

>  <MDEC-33>
7.0517182

>  <MDEC-34>
1.7008386

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(N(C)c1ccc(cc1)C(OC)(C(F)(F)F)c1n(ccc1)CCOC)c1ccccc1
  MOE2013           2D

 33 35  0  0  1  0  0  0  0  0999 V2000
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   -0.7414    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    0.7414    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3138    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9632   -4.8808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1450   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864   -4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4701   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    0.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5980    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  3  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.061821774

>  <VC-6>
0.053920258

>  <SPC-4>
8.3458147

>  <SwHBa>
17.933762

>  <SHCsats>
1.4909432

>  <SHother>
6.9389377

>  <SssCH2>
0.43797955

>  <ETA_Shape_Y>
0.18272001

>  <ETA_dBetaP>
-0.20455

>  <nAtomP>
16

>  <MDEC-24>
6.0179162

>  <MDEC-33>
1.4867477

>  <MDEC-34>
2.7969213

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(Cc2ccc(O)cc2)CCCC)cc1
  MOE2013           2D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.5357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    1.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    5.1765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    3.1239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    4.6408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    5.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    5.6220    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9635    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    5.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400    7.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420    7.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    7.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   10.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  2  3  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
7.9041305

>  <SwHBa>
9.9032879

>  <SHCsats>
1.8111519

>  <SHother>
4.8839068

>  <SssCH2>
2.4751027

>  <ETA_Shape_Y>
0.18777999

>  <ETA_dBetaP>
-0.30171999

>  <nAtomP>
7

>  <MDEC-24>
6.0808363

>  <MDEC-33>
1.3218021

>  <MDEC-34>
2.423842

>  <MLFER_A>
1.397

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2Cc2ccccc2)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   -0.7479   -1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0945    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0969    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3899   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9976    4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6853   -3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851   -4.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0873   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0897   -2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9832   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2810   -5.2729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2311   -5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7352   -3.2230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  3  0  0  0
 16 17  1  0  0  0  0
 16 31  2  3  0  0  0
 17 18  1  0  0  0  0
 17 28  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  2  3  0  0  0
 37 38  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.8438687

>  <SwHBa>
32.178921

>  <SHCsats>
0

>  <SHother>
9.5510168

>  <SssCH2>
0.47399303

>  <ETA_Shape_Y>
0.27638999

>  <ETA_dBetaP>
0

>  <nAtomP>
26

>  <MDEC-24>
2.6760011

>  <MDEC-33>
12.563893

>  <MDEC-34>
2.2573647

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
S(=O)(=O)(C(C)C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2C(=O)N)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
M  END
>  <VC-4>
0.042943116

>  <VC-6>
0.043155927

>  <SPC-4>
8.5520144

>  <SwHBa>
16.582756

>  <SHCsats>
1.478562

>  <SHother>
7.4412355

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.32692

>  <ETA_dBetaP>
-0.05556

>  <nAtomP>
29

>  <MDEC-24>
1.9734976

>  <MDEC-33>
14.079004

>  <MDEC-34>
2.2833705

>  <MLFER_A>
0.45500001

>  <Classification>
1

$$$$
Clc1cc(ccc1O)CN(CCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 30 31  0  0  1  0  0  0  0  0999 V2000
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   -4.5207    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.5768833

>  <SwHBa>
9.7699871

>  <SHCsats>
1.8097105

>  <SHother>
4.2495446

>  <SssCH2>
2.5308449

>  <ETA_Shape_Y>
0.21489

>  <ETA_dBetaP>
-0.31667

>  <nAtomP>
7

>  <MDEC-24>
5.8275313

>  <MDEC-33>
2.6031556

>  <MDEC-34>
2.6509418

>  <MLFER_A>
1.2869999

>  <Classification>
1

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2C(=O)N)c(F)ccc3)ccc1
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  7 29  1  0  0  0  0
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 17 24  2  3  0  0  0
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 24 25  1  0  0  0  0
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 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.050999172

>  <VC-6>
0.016999723

>  <SPC-4>
5.8069

>  <SwHBa>
20.536077

>  <SHCsats>
0

>  <SHother>
7.178082

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.33893001

>  <ETA_dBetaP>
0.032260001

>  <nAtomP>
29

>  <MDEC-24>
0

>  <MDEC-33>
13.281834

>  <MDEC-34>
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>  <MLFER_A>
0.45500001

>  <Classification>
1

$$$$
Clc1cc(Oc2cc(ccc2)-c2c3c(ncc2C(=O)N)c(ccc3)C(F)(F)F)cc(S(=O)(=O)C)c1
  MOE2013           2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   11.2430   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <VC-4>
0.064497903

>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
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>  <SHother>
6.8754802

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.33256999

>  <ETA_dBetaP>
-0.050000001

>  <nAtomP>
29

>  <MDEC-24>
1.9092044

>  <MDEC-33>
14.778681

>  <MDEC-34>
2.3183122

>  <MLFER_A>
0.45500001

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N2CCCC2(C(OC)=O)c2ccccc2)cc1
  MOE2013           2D

 31 33  0  0  1  0  0  0  0  0999 V2000
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    2.4915    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.7930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0390    3.6420    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6522    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2401    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7464    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9611   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  2  3  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  3  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.094476782

>  <VC-6>
0.085837476

>  <SPC-4>
9.8438902

>  <SwHBa>
10.645741

>  <SHCsats>
1.9375995

>  <SHother>
5.4385648

>  <SssCH2>
1.2156882

>  <ETA_Shape_Y>
0.17629001

>  <ETA_dBetaP>
-0.29839

>  <nAtomP>
7

>  <MDEC-24>
9.7735176

>  <MDEC-33>
1.6983813

>  <MDEC-34>
4.44203

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
Clc1ccc(Oc2cc(S(=O)(=O)C(C)C)ccc2)cc1-n1c2c(nc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -0.7595   -1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8505   -6.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5761  -10.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8165   -9.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5379   -5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  3  0  0  0
  6  7  1  0  0  0  0
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  7 18  2  3  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  3  0  0  0
 23 24  1  0  0  0  0
 23 26  2  3  0  0  0
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 26 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <VC-4>
0.042943116

>  <VC-6>
0.043155927

>  <SPC-4>
8.1677914

>  <SwHBa>
19.399876

>  <SHCsats>
1.4490389

>  <SHother>
6.6724744

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.31200999

>  <ETA_dBetaP>
-0.12121

>  <nAtomP>
25

>  <MDEC-24>
1.806847

>  <MDEC-33>
8.5435314

>  <MDEC-34>
1.8375881

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1noc2c1ccc(OCCCn1c3c(cc(cc3)CCC(=O)[O-])cc1)c2CCC
  MOE2013           2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5507   -2.0486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2071    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3651    3.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    0.8510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 31  2  3  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
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 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 29 30  2  3  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  28  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.5492311

>  <SwHBa>
14.797004

>  <SHCsats>
4.8692679

>  <SHother>
3.7784133

>  <SssCH2>
3.4042759

>  <ETA_Shape_Y>
0.31632

>  <ETA_dBetaP>
-0.24265

>  <nAtomP>
10

>  <MDEC-24>
1.6323018

>  <MDEC-33>
7.1260118

>  <MDEC-34>
1.6731657

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
Clc1cc(cc(OC)c1O)CN(CCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 32 33  0  0  1  0  0  0  0  0999 V2000
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   -4.5006   -2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2496    1.7037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  9  2  3  0  0  0
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  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
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  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
9.0772591

>  <SwHBa>
7.9437132

>  <SHCsats>
1.8680893

>  <SHother>
3.8279414

>  <SssCH2>
2.3633168

>  <ETA_Shape_Y>
0.23728999

>  <ETA_dBetaP>
-0.34375

>  <nAtomP>
8

>  <MDEC-24>
5.5880947

>  <MDEC-33>
4.3599682

>  <MDEC-34>
2.9100831

>  <MLFER_A>
1.036

>  <Classification>
1

$$$$
S1\C(=C\c2ccc(cc2)CNc2cc(ccc2)-c2c3c(ncc2C(=O)c2ccccc2)c(ccc3)C(F)(F)F)\C(=O)[N-]C1=S
  MOE2013           2D

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   -2.3199    3.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4131    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
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    2.4980    0.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  2  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  3  0  0  0
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  6  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
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 20 21  1  0  0  0  0
 20 32  2  3  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  3  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  CHG  1  42  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
7.424912

>  <SwHBa>
36.312023

>  <SHCsats>
0

>  <SHother>
10.017817

>  <SssCH2>
0.49908972

>  <ETA_Shape_Y>
0.32725

>  <ETA_dBetaP>
-0.0056799999

>  <nAtomP>
25

>  <MDEC-24>
2.6217942

>  <MDEC-33>
17.16242

>  <MDEC-34>
2.3039756

>  <MLFER_A>
0.197

>  <Classification>
0

$$$$
Clc1cc(S(=O)(=O)[C@](F)(C(OC)=O)[C@@H]2Cc3c([nH]c4c3cc(Cl)cc4)C2)ccc1
  MOE2013           2D

 29 32  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -2.6040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -4.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -2.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2483   -1.3060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -4.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926   -4.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907   -6.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -1.8577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9230   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9347   -2.2046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8811    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0034   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  2  3  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  5  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  1  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  3  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  3  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
M  END
>  <VC-4>
0.058886383

>  <VC-6>
0.067696825

>  <SPC-4>
8.2756176

>  <SwHBa>
16.969616

>  <SHCsats>
2.2901597

>  <SHother>
3.4702144

>  <SssCH2>
0.37122831

>  <ETA_Shape_Y>
0.31511

>  <ETA_dBetaP>
-0.14655

>  <nAtomP>
9

>  <MDEC-24>
2.3918655

>  <MDEC-33>
9.9577904

>  <MDEC-34>
3.2873964

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
Clc1cc2c3C[C@H](Cc3[nH]c2cc1)[C@@](S(=O)(=O)c1ccccc1)(F)c1onc(n1)N(C)C
  MOE2013           2D

 32 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0138   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3156   -3.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5338   -2.4267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586   -1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -3.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6031   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667   -1.8093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1908   -4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6908   -4.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1468   -5.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286   -6.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9206   -8.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2157   -9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6176   -9.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  3  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
 14 24  1  6  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <VC-4>
0.058886383

>  <VC-6>
0.068227924

>  <SPC-4>
8.6839447

>  <SwHBa>
18.97751

>  <SHCsats>
2.3500378

>  <SHother>
4.0940328

>  <SssCH2>
0.55632734

>  <ETA_Shape_Y>
0.31749001

>  <ETA_dBetaP>
-0.17969

>  <nAtomP>
9

>  <MDEC-24>
2.6414282

>  <MDEC-33>
10.206504

>  <MDEC-34>
3.3941746

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](COC)c2ccccc2)CC)cc1
  MOE2013           2D

 29 30  0  0  1  0  0  0  0  0999 V2000
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   10.1433   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  3  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  2  3  0  0  0
 15 26  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.034523

>  <SwHBa>
12.716951

>  <SHCsats>
2.6672328

>  <SHother>
5.1972208

>  <SssCH2>
0.68027937

>  <ETA_Shape_Y>
0.18777999

>  <ETA_dBetaP>
-0.31033999

>  <nAtomP>
7

>  <MDEC-24>
5.527669

>  <MDEC-33>
2.1025789

>  <MDEC-34>
2.7271402

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
O(C(=O)C)c1cc2c(CC[C@@H]3[C@@]2(CCCC3(C(OC(=O)[C@@]2([C@@H]3CCc4c(cc(OC(=O)C)cc4)[C@]3(CCC2)C)C)=O)C)C)cc1
  MOE2013           2D

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    3.0223    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2555    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  1  0  0  0
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 21 38  1  0  0  0  0
 21 40  1  6  0  0  0
 22 23  1  1  0  0  0
 22 35  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 34  2  3  0  0  0
 26 27  2  3  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <VC-4>
0.40824828

>  <VC-6>
0.23728383

>  <SPC-4>
12.12943

>  <SwHBa>
15.940548

>  <SHCsats>
7.9796805

>  <SHother>
2.7957101

>  <SssCH2>
8.1370811

>  <ETA_Shape_Y>
0.28125

>  <ETA_dBetaP>
-0.27778

>  <nAtomP>
9

>  <MDEC-24>
14.067178

>  <MDEC-33>
11.19471

>  <MDEC-34>
11.218824

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(ccc1F)-c1cc(ccc1)-c1c2c(ncc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  3  0  0  0
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 14 18  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
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M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.018618941

>  <SPC-4>
6.5592408

>  <SwHBa>
18.332277

>  <SHCsats>
0

>  <SHother>
7.2186527

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.30943

>  <ETA_dBetaP>
-0.0080599999

>  <nAtomP>
25

>  <MDEC-24>
2.1776922

>  <MDEC-33>
10.519147

>  <MDEC-34>
2.0052006

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](COCc2ccccc2)c2ccccc2)CC)cc1
  MOE2013           2D

 35 37  0  0  1  0  0  0  0  0999 V2000
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 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.467536

>  <SwHBa>
23.279646

>  <SHCsats>
2.7985806

>  <SHother>
7.6207957

>  <SssCH2>
0.9631114

>  <ETA_Shape_Y>
0.18377

>  <ETA_dBetaP>
-0.22857

>  <nAtomP>
7

>  <MDEC-24>
6.6924729

>  <MDEC-33>
2.651052

>  <MDEC-34>
2.8562303

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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  1  5  1  0  0  0  0
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  5 31  2  3  0  0  0
  6  7  2  3  0  0  0
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  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  3  0  0  0
 16 17  1  0  0  0  0
 16 24  2  3  0  0  0
 17 18  1  0  0  0  0
 17 21  2  3  0  0  0
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 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.0765805

>  <SwHBa>
21.897083

>  <SHCsats>
0

>  <SHother>
7.825345

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.27415001

>  <ETA_dBetaP>
-0.01613

>  <nAtomP>
26

>  <MDEC-24>
2.1703773

>  <MDEC-33>
8.2710028

>  <MDEC-34>
1.9413359

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Clc1cc2c3C[C@H](Cc3[nH]c2cc1)[C@@](S(=O)(=O)c1ccccc1)(F)c1onc(n1)C(OC)=O
  MOE2013           2D

 33 37  0  0  1  0  0  0  0  0999 V2000
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   -0.7588    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0175    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8642    3.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6537    4.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2763    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0176    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3548    3.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5624    2.3115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4522    3.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  3  0  0  0
  3  4  2  3  0  0  0
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  4 11  1  0  0  0  0
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  7 14  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 24  1  1  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <VC-4>
0.058886383

>  <VC-6>
0.068227924

>  <SPC-4>
8.7327595

>  <SwHBa>
16.266949

>  <SHCsats>
2.4491203

>  <SHother>
4.2225704

>  <SssCH2>
0.35446212

>  <ETA_Shape_Y>
0.31847

>  <ETA_dBetaP>
-0.14394

>  <nAtomP>
9

>  <MDEC-24>
2.6414282

>  <MDEC-33>
11.770321

>  <MDEC-34>
3.6193993

>  <MLFER_A>
0.37400001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2c3c(ncc2C(=O)NC)c(ccc3)C(F)(F)F)ccc1
  MOE2013           2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    0.7469    1.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 35  2  3  0  0  0
  6  7  2  3  0  0  0
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  7 33  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  3  0  0  0
 16 17  1  0  0  0  0
 16 28  2  3  0  0  0
 17 18  1  0  0  0  0
 17 25  2  3  0  0  0
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 25 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
7.0405183

>  <SwHBa>
17.50806

>  <SHCsats>
0

>  <SHother>
7.4908576

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.30630001

>  <ETA_dBetaP>
-0.050000001

>  <nAtomP>
29

>  <MDEC-24>
1.9734976

>  <MDEC-33>
13.281834

>  <MDEC-34>
2.2924318

>  <MLFER_A>
0.37099999

>  <Classification>
1

$$$$
FC(F)(F)C(O)(C(F)(F)F)c1ccc(N([C@@H](C(=O)[O-])c2ccccc2)CC)cc1
  MOE2013           2D

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1  19  -1
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
8.4387465

>  <SwHBa>
7.9655457

>  <SHCsats>
1.2379102

>  <SHother>
5.6507392

>  <SssCH2>
0.065175734

>  <ETA_Shape_Y>
0.2299

>  <ETA_dBetaP>
-0.25861999

>  <nAtomP>
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>  <MDEC-24>
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>  <MDEC-33>
3.7250352

>  <MDEC-34>
3.0518303

>  <MLFER_A>
1.097

>  <Classification>
0

$$$$
FC(F)(F)c1cc(ccc1)-c1oc(C)c(n1)CN(CC(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  2  3  0  0  0
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  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  2  3  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  3  0  0  0
 25 26  2  3  0  0  0
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 27 28  2  3  0  0  0
 27 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <VC-4>
0.087537132

>  <VC-6>
0.056597397

>  <SPC-4>
11.334679

>  <SwHBa>
1.107406

>  <SHCsats>
1.186833

>  <SHother>
6.1662841

>  <SssCH2>
-2.4758835

>  <ETA_Shape_Y>
0.23786999

>  <ETA_dBetaP>
-0.34615001

>  <nAtomP>
11

>  <MDEC-24>
8.5597401

>  <MDEC-33>
5.5169764

>  <MDEC-34>
5.8423905

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
S(=O)(=O)(CCC)c1cc(Oc2cc(-n3c4c(nc3C)c(ccc4)C(F)(F)F)ccc2)ccc1
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 33  2  3  0  0  0
  8  9  2  3  0  0  0
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  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  3  0  0  0
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 13 28  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 23  2  3  0  0  0
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 16 20  2  3  0  0  0
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 22 23  1  0  0  0  0
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 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.049560592

>  <VC-6>
0.015917368

>  <SPC-4>
6.7112041

>  <SwHBa>
18.767254

>  <SHCsats>
1.3820865

>  <SHother>
6.5551763

>  <SssCH2>
0.75820059

>  <ETA_Shape_Y>
0.28404999

>  <ETA_dBetaP>
-0.11364

>  <nAtomP>
25

>  <MDEC-24>
1.831314

>  <MDEC-33>
7.7036209

>  <MDEC-34>
1.9413359

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S1\C(=C\c2ccc(cc2)CNc2cc(ccc2)-c2c3c(ncc2C(=O)c2ccccc2)c(ccc3)C(F)(F)F)\C(=O)[N-]C1=O
  MOE2013           2D

 44 49  0  0  0  0  0  0  0  0999 V2000
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    2.4980    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 43  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 23  2  3  0  0  0
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 26 27  1  0  0  0  0
 26 31  2  3  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  CHG  1  42  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
7.424912

>  <SwHBa>
32.82391

>  <SHCsats>
0

>  <SHother>
10.222496

>  <SssCH2>
0.44205266

>  <ETA_Shape_Y>
0.33508

>  <ETA_dBetaP>
-0.01136

>  <nAtomP>
25

>  <MDEC-24>
2.6217942

>  <MDEC-33>
17.16242

>  <MDEC-34>
2.3039756

>  <MLFER_A>
0.197

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@@H]3[C@@]2(CCCC3(C(=O)CC(=O)[C@@]2([C@@H]3CCc4c(cc(O)cc4)[C@]3(CCC2)C)C)C)C)cc1
  MOE2013           2D

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   -4.4807   -2.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2403   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7100   -5.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 38  2  3  0  0  0
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 13 36  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  6  0  0  0
 20 30  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 29  2  3  0  0  0
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 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  3  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <VC-4>
0.40824828

>  <VC-6>
0.2621887

>  <SPC-4>
11.639527

>  <SwHBa>
17.286877

>  <SHCsats>
6.8308196

>  <SHother>
2.5233107

>  <SssCH2>
9.3336115

>  <ETA_Shape_Y>
0.26549

>  <ETA_dBetaP>
-0.28205001

>  <nAtomP>
7

>  <MDEC-24>
15.370173

>  <MDEC-33>
8.8318958

>  <MDEC-34>
10.702311

>  <MLFER_A>
1.089

>  <Classification>
0

$$$$
S(=O)(=O)(CC)c1cc(ccc1)-c1cc(ccc1)-c1c2c(ncc1)c(ccc2)C(F)(F)F
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    0.7512    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  3  0  0  0
 19 20  1  0  0  0  0
 19 27  2  3  0  0  0
 20 21  1  0  0  0  0
 20 24  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <VC-4>
0.049560592

>  <VC-6>
0.015917368

>  <SPC-4>
6.6964374

>  <SwHBa>
24.110094

>  <SHCsats>
0.97842222

>  <SHother>
7.2495837

>  <SssCH2>
0.14917634

>  <ETA_Shape_Y>
0.27105999

>  <ETA_dBetaP>
0

>  <nAtomP>
25

>  <MDEC-24>
2.2874799

>  <MDEC-33>
9.0935946

>  <MDEC-34>
1.9937414

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(Cc3ccccc3)c(c2ccc1)-c1cc(OCc2c3n(ccc3ccc2)C)ccc1
  MOE2013           2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
  9 17  2  3  0  0  0
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 17 22  1  0  0  0  0
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 19 20  2  3  0  0  0
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 22 23  1  0  0  0  0
 22 39  2  3  0  0  0
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 34 35  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
6.4462476

>  <SwHBa>
40.439678

>  <SHCsats>
0

>  <SHother>
9.5798101

>  <SssCH2>
0.90353614

>  <ETA_Shape_Y>
0.31908

>  <ETA_dBetaP>
-0.051279999

>  <nAtomP>
17

>  <MDEC-24>
2.7619689

>  <MDEC-33>
13.804522

>  <MDEC-34>
2.246419

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(N(C)c1ccc(cc1)C(O)(C(F)(F)F)c1n(ccc1)CCOCC)c1ccccc1
  MOE2013           2D

 33 35  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 22  2  3  0  0  0
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 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0.064257108

>  <VC-6>
0.056930531

>  <SPC-4>
8.8197803

>  <SwHBa>
16.432659

>  <SHCsats>
2.5257766

>  <SHother>
6.9792976

>  <SssCH2>
0.74935848

>  <ETA_Shape_Y>
0.18272001

>  <ETA_dBetaP>
-0.19697

>  <nAtomP>
16

>  <MDEC-24>
6.3068891

>  <MDEC-33>
1.4867477

>  <MDEC-34>
2.7969213

>  <MLFER_A>
0.60100001

>  <Classification>
0

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)NC23CC4(C[C@H](C2)C[C@H](C4)C3)C(OCC)=O)C)cc1
  MOE2013           2D

 35 40  0  0  1  0  0  0  0  0999 V2000
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    6.4756    2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 34  2  3  0  0  0
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  9 33  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  6  0  0  0
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 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <VC-4>
0.38090083

>  <VC-6>
0.13719629

>  <SPC-4>
9.7183809

>  <SwHBa>
8.8589191

>  <SHCsats>
7.7718935

>  <SHother>
1.2592586

>  <SssCH2>
11.151045

>  <ETA_Shape_Y>
0.23904

>  <ETA_dBetaP>
-0.40713999

>  <nAtomP>
7

>  <MDEC-24>
15.525011

>  <MDEC-33>
5.9623985

>  <MDEC-34>
9.3149548

>  <MLFER_A>
0.91399997

>  <Classification>
0

$$$$
Clc1cc(ccc1N(Cc1nc(oc1C)-c1cc(Cl)ccc1)CC)C(O)(C(F)(F)F)C(F)(F)F
  MOE2013           2D

 34 36  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  2  3  0  0  0
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 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  3  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  3  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <VC-4>
0.054948311

>  <VC-6>
0.05209782

>  <SPC-4>
9.781333

>  <SwHBa>
13.7203

>  <SHCsats>
1.1404688

>  <SHother>
4.1153011

>  <SssCH2>
0.68986654

>  <ETA_Shape_Y>
0.28187999

>  <ETA_dBetaP>
-0.29412001

>  <nAtomP>
11

>  <MDEC-24>
4.0514774

>  <MDEC-33>
7.2861762

>  <MDEC-34>
3.8440068

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCn1ncc3cc(ccc13)CC(=O)[O-])c2CCC
  MOE2013           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    3.0063   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  29  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.4697719

>  <SwHBa>
11.093408

>  <SHCsats>
3.7041092

>  <SHother>
3.6094255

>  <SssCH2>
2.5239513

>  <ETA_Shape_Y>
0.32907

>  <ETA_dBetaP>
-0.23485

>  <nAtomP>
10

>  <MDEC-24>
1.5046141

>  <MDEC-33>
7.3646069

>  <MDEC-34>
1.6844742

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(N(C)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
  MOE2013           2D

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    2.5980    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  3  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
M  END
>  <VC-4>
0.077755839

>  <VC-6>
0.071104087

>  <SPC-4>
9.7560463

>  <SwHBa>
8.119338

>  <SHCsats>
0

>  <SHother>
5.7252812

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.15903001

>  <ETA_dBetaP>
-0.20370001

>  <nAtomP>
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>  <MDEC-24>
4.7051058

>  <MDEC-33>
0.79370052

>  <MDEC-34>
2.3471363

>  <MLFER_A>
0.85399997

>  <Classification>
0

$$$$
ClC=1c2n(C=CC=1)c(-c1cc(Oc3cc(S(=O)(=O)N(Cc4ccc(OC)cc4)C)ccc3)ccc1)c(n2)C(C)C
  MOE2013           2D

 40 44  0  0  1  0  0  0  0  0999 V2000
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    1.5000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2130    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1809    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7223    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  1  0  0  0  0
  3 37  2  3  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  2  3  0  0  0
  9 10  1  0  0  0  0
  9 35  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  3  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  3  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <VC-4>
0.022807524

>  <VC-6>
0.023729863

>  <SPC-4>
7.9705997

>  <SwHBa>
36.854919

>  <SHCsats>
1.4429559

>  <SHother>
7.9163165

>  <SssCH2>
0.30131334

>  <ETA_Shape_Y>
0.32174

>  <ETA_dBetaP>
-0.09375

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
10.822397

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
0

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(OCc2ccc(cc2)[C@@H](CC#CCC)C(=O)[O-])ccc1
  MOE2013           2D

 45 49  0  0  1  0  0  0  0  0999 V2000
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    3.0246  -10.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246  -10.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -9.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  3  0  0  0
  6  7  2  3  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  3  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  2  3  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  3  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 34 31  1  6  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  3  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  3  0  0  0
M  CHG  1  42  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
7.1774402

>  <SwHBa>
33.468838

>  <SHCsats>
2.5035315

>  <SHother>
9.9736605

>  <SssCH2>
0.92666531

>  <ETA_Shape_Y>
0.3082

>  <ETA_dBetaP>
-0.022220001

>  <nAtomP>
25

>  <MDEC-24>
2.6945081

>  <MDEC-33>
16.656857

>  <MDEC-34>
2.3395011

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2C)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -1.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0888    0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7767    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3921    0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7589    0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7690   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0266   -1.7339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5576   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4487   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2344   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6897    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6795    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2141    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2446   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3534   -0.2089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1357   -2.2292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2547   -2.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  3  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  3  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  3  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.4539504

>  <SwHBa>
18.655256

>  <SHCsats>
0

>  <SHother>
6.6526065

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.30364999

>  <ETA_dBetaP>
-0.088710003

>  <nAtomP>
25

>  <MDEC-24>
1.7414583

>  <MDEC-33>
7.9527645

>  <MDEC-34>
1.8727652

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
Oc1cc2c(CC[C@H]3[C@](CCC[C@]23C)(C(=O)N2CCC(CC2)(\C=C/C)c2ccccc2)C)cc1
  MOE2013           2D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    6.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    5.9920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9179    6.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2146    5.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100    4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    3.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    4.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6073    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    8.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    9.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    8.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4179    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1719    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259    9.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9259    9.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4733    8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4779   10.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4686    7.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    5.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7607    5.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0621    5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0667    7.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7700    8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  2  3  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  3  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  3  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <VC-4>
0.27629292

>  <VC-6>
0.14432172

>  <SPC-4>
8.3843975

>  <SwHBa>
25.900557

>  <SHCsats>
5.3728662

>  <SHother>
3.7659373

>  <SssCH2>
8.7461605

>  <ETA_Shape_Y>
0.20523

>  <ETA_dBetaP>
-0.25735

>  <nAtomP>
7

>  <MDEC-24>
13.920075

>  <MDEC-33>
3.7228265

>  <MDEC-34>
5.727005

>  <MLFER_A>
0.546

>  <Classification>
0

$$$$
Clc1c2ncc(C)c(c2ccc1)-c1cc(Oc2cc(ccc2)C(=O)N2CCOCC2)ccc1
  MOE2013           2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0948   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6928   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2909   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2940   -2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9964   -2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6959   -2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5884    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5854    1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8890   -0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1865    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4871   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4901   -2.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1926   -2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8920   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0978   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  3  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  3  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  3  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
M  END
>  <VC-4>
0

>  <VC-6>
0

>  <SPC-4>
5.0157557

>  <SwHBa>
32.855923

>  <SHCsats>
2.6105094

>  <SHother>
6.2763186

>  <SssCH2>
2.4038455

>  <ETA_Shape_Y>
0.33719999

>  <ETA_dBetaP>
-0.098480001

>  <nAtomP>
26

>  <MDEC-24>
0

>  <MDEC-33>
12.101068

>  <MDEC-34>
0

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(c(c2ccc1)-c1cc(NCc2ccc(cc2)CC(=O)[O-])ccc1)-c1ccccc1
  MOE2013           2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.9718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -2.7541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  3  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 36 37  2  3  0  0  0
 37 38  1  0  0  0  0
M  CHG  1  29  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0038967479

>  <SPC-4>
5.7905221

>  <SwHBa>
33.66069

>  <SHCsats>
0

>  <SHother>
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>  <SssCH2>
0.3386465

>  <ETA_Shape_Y>
0.30858001

>  <ETA_dBetaP>
-0.01974

>  <nAtomP>
23

>  <MDEC-24>
2.7070467

>  <MDEC-33>
12.699549

>  <MDEC-34>
2.1987269

>  <MLFER_A>
0.44

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(ccc1)Cc1cc(ccc1)-c1n2c(nc1CC)C(=CC=C2)C(F)(F)F
  MOE2013           2D

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 11 12  1  0  0  0  0
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 27 28  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.4685001

>  <SwHBa>
21.824162

>  <SHCsats>
1.1111312

>  <SHother>
5.9059353

>  <SssCH2>
0.99897683

>  <ETA_Shape_Y>
0.29029

>  <ETA_dBetaP>
-0.085940003

>  <nAtomP>
15

>  <MDEC-24>
2.0576859

>  <MDEC-33>
7.9527645

>  <MDEC-34>
1.8727652

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
S(=O)(=O)(N(C)c1ccc(cc1)[C@@H](C(F)(F)F)c1n(ccc1)CCOC)c1ccccc1
  MOE2013           2D

 31 33  0  0  1  0  0  0  0  0999 V2000
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 12  9  1  1  0  0  0
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 17 21  2  3  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
M  END
>  <VC-4>
0.038394514

>  <VC-6>
0.022903018

>  <SPC-4>
6.4365516

>  <SwHBa>
18.953665

>  <SHCsats>
2.54987

>  <SHother>
6.7125692

>  <SssCH2>
0.58908641

>  <ETA_Shape_Y>
0.22774

>  <ETA_dBetaP>
-0.16935

>  <nAtomP>
16

>  <MDEC-24>
2.6630371

>  <MDEC-33>
3.1026716

>  <MDEC-34>
1.8119491

>  <MLFER_A>
0.022

>  <Classification>
0

$$$$
Clc1cc(ccc1SCCCOc1ccc2c(onc2C(F)(F)F)c1CCC)CC(=O)[O-]
  MOE2013           2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  3  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  1  32  -1
M  END
>  <VC-4>
0.013498731

>  <VC-6>
0.0030184081

>  <SPC-4>
5.1003523

>  <SwHBa>
11.614006

>  <SHCsats>
3.1801991

>  <SHother>
2.6355038

>  <SssCH2>
3.6839762

>  <ETA_Shape_Y>
0.29725999

>  <ETA_dBetaP>
-0.24219

>  <nAtomP>
10

>  <MDEC-24>
1.4314169

>  <MDEC-33>
7.3646069

>  <MDEC-34>
1.6844742

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
S(=O)(=O)(C)c1cc(Oc2cc(ccc2)-c2n3c(nc2-c2ccccc2)C(=CC=C3)C(F)(F)F)ccc1
  MOE2013           2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   -0.7447   -1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3021    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9923   -4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5346   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9324   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2503   -2.1334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6145   -5.0653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3983   -3.9172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  2  3  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  3  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  3  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  3  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  3  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 26 27  2  3  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
M  END
>  <VC-4>
0.064497903

>  <VC-6>
0.020896472

>  <SPC-4>
6.8766718

>  <SwHBa>
28.19873

>  <SHCsats>
0

>  <SHother>
9.427515

>  <SssCH2>
0

>  <ETA_Shape_Y>
0.28839999

>  <ETA_dBetaP>
-0.03472

>  <nAtomP>
31

>  <MDEC-24>
2.4799387

>  <MDEC-33>
10.236419

>  <MDEC-34>
2.0703316

>  <MLFER_A>
0.003

>  <Classification>
1

$$$$
FC(F)(F)c1c2ncc(C(=O)c3ccccc3)c(c2ccc1)-c1cc(OCc2ccc(cc2)C(CC#CCC)(CC#CCC)C(=O)[O-])ccc1
  MOE2013           2D

 50 54  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -0.5615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -2.0457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -3.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -6.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -9.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -7.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8053   -9.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9525   -7.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366  -10.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366  -10.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -11.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787  -11.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4366  -10.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945   -9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9365  -10.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9457   -8.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2492   -8.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5528   -7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9274  -11.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238  -12.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219  -12.7230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5 22  2  3  0  0  0
  6  7  1  0  0  0  0
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  7  8  2  3  0  0  0
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  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  2  3  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  3  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  3  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  3  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 49  2  3  0  0  0
 49 50  1  0  0  0  0
M  CHG  1  47  -1
M  END
>  <VC-4>
0.075998731

>  <VC-6>
0.024730081

>  <SPC-4>
8.6776171

>  <SwHBa>
39.410389

>  <SHCsats>
3.4272509

>  <SHother>
9.9371004

>  <SssCH2>
1.4250367

>  <ETA_Shape_Y>
0.25433999

>  <ETA_dBetaP>
-0.029999999

>  <nAtomP>
25

>  <MDEC-24>
7.419796

>  <MDEC-33>
15.020523

>  <MDEC-34>
4.1044431

>  <MLFER_A>
0.24600001

>  <Classification>
0

$$$$
FC(F)(F)c1noc2c1ccc(OCCCN(C)c1ncc(cn1)CC(=O)[O-])c2CCC
  MOE2013           2D

 32 34  0  0  1  0  0  0  0  0999 V2000
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   18.2416    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  28  -1
M  END
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>  <VC-6>
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>  <SPC-4>
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>  <SwHBa>
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>  <SHCsats>
3.6375582

>  <SHother>
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>  <SssCH2>
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>  <ETA_Shape_Y>
0.30790001

>  <ETA_dBetaP>
-0.28906

>  <nAtomP>
10

>  <MDEC-24>
1.3605951

>  <MDEC-33>
5.7913489

>  <MDEC-34>
1.6566747

>  <MLFER_A>
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>  <Classification>
0

$$$$
