67817
  -OEChem-10101915303D

 22 21  0     0  0  0  0  0  0999 V2000
    0.5708    0.8049    1.8239 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.6784    1.8325 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.8607   -0.3851 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.7134    1.2854 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.7633   -0.5816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.7765    0.9943 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.1468   -1.7001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.5508   -1.1223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.4053   -1.7510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.3208   -1.4622 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -0.1644    0.9763 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.5666    0.4905 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.8511   -0.9286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    0.0780    0.8520 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.7200   -0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    0.0254    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.9766    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    0.9495    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.4636   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.3152   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.4598   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.5249   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 21  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67817

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
51
30
12
22
19
18
48
25
11
28
3
26
43
41
49
50
38
46
31
21
29
4
37
14
8
35
5
44
32
36
15
47
24
34
2
39
27
7
20
40
17
42
23
10
45
13
16
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.22
15 -0.57
16 0.68
17 0.68
18 0.68
19 0.68
2 -0.34
20 0.74
21 1.02
22 0.73
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
000108E900000001

> <PUBCHEM_MMFF94_ENERGY>
12.4722

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17749934579702237283
10863032 1 18411416176730263901
10948715 1 17531796949056483197
12011746 2 11891595911183130922
12491281 212 18408608028391448016
13221675 6 16200437987168413251
13299463 15 18343016696606550753
13464513 79 18123189275819712683
13571099 52 16660916678085472789
144361 1 17846488279337118066
15775835 57 17967530155721948020
16945 1 17560223812706414396
17844478 74 18060422438739383507
18186145 218 18272650168785128620
18511873 20 9943812183379742607
19422 9 17775573030852307903
20525323 117 17458339728408809205
21731516 1 15769764732845149039
23402539 116 18335974342026753564
23419403 2 17466811671527742521
23557571 272 18408038507322524205
23559900 14 18268139869520778242
296302 2 18187652447942816516
3286 77 17822279206694732988
353137 74 18343297054791628672
5084963 1 17458345212791941206
528886 8 18341891904922518339
57812782 119 13695585576803787103

> <PUBCHEM_SHAPE_MULTIPOLES>
345.05
5.23
1.63
1.5
0.08
0.09
-0.06
-0.02
0.54
-0.14
-0.01
-0.03
-0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.901

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$