522266
  -OEChem-10221922503D

 40 42  0     1  0  0  0  0  0999 V2000
    0.2892    2.7360   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.3091   -0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3085    0.3031    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.9503   -0.6089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3008    0.4008    0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3491   -0.5821   -0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9699    1.8089    0.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3628   -2.1364    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.3315    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    1.0520   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.1246   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.5745   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -2.7398   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -2.0065    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    2.4224    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -2.6477    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.7681   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -1.2530   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    0.1197    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -0.6206   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -2.8915    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -1.9740    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    1.3708    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.0645    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.2137    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    1.0244   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186    0.6224   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    2.1036   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.2654   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.0448    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.2550   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.7190   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.7685   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -3.7869   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.7903    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    3.4076    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    2.5811    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    2.9184   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -2.1868    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -3.6707    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  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
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
23
20
16
26
32
11
30
33
35
21
31
24
15
25
28
12
27
3
1
34
14
22
17
8
18
4
10
19
13
7
5
29
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.09
13 0.14
14 -0.28
16 -0.3
17 0.1
18 0.1
2 -0.19
3 -0.19
38 0.4
39 0.15
4 -0.19
40 0.15
5 0.09
6 0.14
7 0.28
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
5 5 6 7 11 12 rings
7 2 4 5 6 8 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007F81A00000006

> <PUBCHEM_MMFF94_ENERGY>
56.0899

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17693105067169298700
10967382 1 18337670819432463118
10980938 120 18339085886876665493
11086676 242 17693118278383271656
12382932 28 18412258415796595690
12423570 1 17603871100114066702
13140716 1 18267022932587976016
13172582 1 18269274547623193187
15490181 7 18196086874664590127
15775835 57 18336834198489517493
15852999 172 17683763908585378223
16945 1 18334863787932571068
18219364 16 18337121136949543217
193761 8 18337950215751036655
20510252 161 17548980412911754081
20511035 2 18055912336436640108
21501502 16 17834965548018340820
21639500 275 18339062810349791389
22802520 49 16754691065955435516
2334 1 18050851314436566540
23388829 49 17981038613736145691
23419403 2 16383325073396561222
23557571 272 14620500204624681873
23559900 14 17261605483342322700
25 1 18409729530499550165
2748010 2 18121780792200912494
2897 32 18411422855425514542
305870 269 18339349885510421952
350125 39 18050296065211865785
5084963 1 17982176930393480100
5255222 1 18408880767335834159
53812653 166 18412261765575472856
568465 68 18117306785077520954
63268167 104 18341614780752985737
7364860 26 18342170059710407935
81228 2 17257378435919500515

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.87
3.34
1.08
1.74
0.64
0.36
-0.52
-0.05
-1.58
0.31
0.17
-0.34
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.378

> <PUBCHEM_SHAPE_VOLUME>
184.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$