NCGC00261443
  Marvin  10161415332D          

 20 22  0  0  1  0            999 V2000
    0.5185    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    2.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.5383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3056   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.6183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9731   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -1.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7889   -1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    1.3262    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  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
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
  7 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261443

>  <Compound Batch ID>
NCGC00261443-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-ER>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
0

>  <SR-ATAD5>
1

>  <SR-HSE>
0

>  <SR-MMP>
0

>  <SR-p53>
0

$$$$
NCGC00261600
  Marvin  10161415332D          

 18 19  0  0  0  0            999 V2000
   -1.7862   -2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.1229    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261600

>  <Compound Batch ID>
NCGC00261600-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-ER>
1

>  <NR-PPAR-gamma>
0

>  <SR-ATAD5>
1

>  <SR-p53>
1

$$$$
NCGC00260926
  Marvin  10161415332D          

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    9.3498   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353   -1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.7615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   1  -1  21   1
M  END
>  <Compound ID>
NCGC00260926

>  <Compound Batch ID>
NCGC00260926-01

>  <NR-AR>
0

>  <NR-AhR>
1

>  <NR-ER>
0

>  <SR-ARE>
1

>  <SR-HSE>
1

>  <SR-p53>
0

$$$$
NCGC00261266
  Marvin  10161415332D          

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -1.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    0.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261266

>  <Compound Batch ID>
NCGC00261266-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-Aromatase>
0

>  <NR-ER>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
0

>  <SR-ATAD5>
0

>  <SR-HSE>
0

>  <SR-MMP>
0

>  <SR-p53>
0

$$$$
NCGC00261897
  Marvin  10161415332D          

 18 19  0  0  0  0            999 V2000
    0.9923   -2.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  9 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261897

>  <Compound Batch ID>
NCGC00261897-01

>  <NR-AR>
1

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-Aromatase>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
1

>  <SR-ATAD5>
1

>  <SR-HSE>
0

>  <SR-p53>
0

$$$$
NCGC00261559
  Marvin  10161415332D          

 25 29  0  0  0  0            999 V2000
   -2.0160   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    1.1432    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261559

>  <Compound Batch ID>
NCGC00261559-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-Aromatase>
0

>  <NR-ER>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
0

>  <SR-ATAD5>
0

>  <SR-HSE>
0

>  <SR-MMP>
0

>  <SR-p53>
0

$$$$
NCGC00261121
  Marvin  10161415332D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 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
  5 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261121

>  <Compound Batch ID>
NCGC00261121-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-ER>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
0

>  <SR-ATAD5>
0

>  <SR-HSE>
0

>  <SR-MMP>
0

>  <SR-p53>
0

$$$$
NCGC00261374
  Marvin  10161415332D          

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261374

>  <Compound Batch ID>
NCGC00261374-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-Aromatase>
0

>  <NR-ER>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
0

>  <SR-ATAD5>
0

>  <SR-HSE>
0

>  <SR-MMP>
0

>  <SR-p53>
0

$$$$
NCGC00261612
  Marvin  10161415332D          

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    0.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469   -0.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -2.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  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
  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
  7 12  1  0  0  0  0
  3 13  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
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261612

>  <Compound Batch ID>
NCGC00261612-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-AhR>
0

>  <NR-Aromatase>
0

>  <NR-ER>
0

>  <NR-ER-LBD>
0

>  <NR-PPAR-gamma>
0

>  <SR-ARE>
0

>  <SR-ATAD5>
0

>  <SR-HSE>
0

>  <SR-MMP>
0

>  <SR-p53>
0

$$$$
NCGC00261002
  Marvin  10161415332D          

 38 42  0  0  1  0            999 V2000
    2.4714    0.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6464    0.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.2269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8214    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -0.2269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.9414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4161   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.9884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -2.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -0.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -0.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -0.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.2269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7089   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.2020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7089    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    1.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    3.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  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
 17 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  8 24  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  6  0  0  0
  1 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Compound ID>
NCGC00261002

>  <Compound Batch ID>
NCGC00261002-01

>  <NR-AR>
0

>  <NR-AR-LBD>
0

>  <NR-ER-LBD>
0

>  <SR-ARE>
1

>  <SR-ATAD5>
0

>  <SR-HSE>
1

>  <SR-MMP>
1

>  <SR-p53>
1

$$$$
