527272
  -OEChem-06052503283D

 26 26  0     1  0  0  0  0  0999 V2000
    0.5905   -0.0321    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1696   -1.4928    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    0.9361   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -1.7149    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.7531   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.6708   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    0.1731   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.5971    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    1.6284    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.0126   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    0.1768    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -2.1652    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.7861   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    0.8287   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    1.9714   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.5835    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -2.7485    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -0.8995   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.9878   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.5506    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.1551    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    0.7272    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    2.6474    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    1.4146    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.1400   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.3197   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527272

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
7
2
12
4
11
6
8
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
5 0.14
6 -0.28
7 -0.28
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00080BA800000001

> <PUBCHEM_MMFF94_ENERGY>
11.9642

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267578181553986280
12423570 1 11565992657914308238
12716758 59 18342181041978603102
12932741 1 17918283055884085780
12932764 1 17774730839199655486
13839132 238 18272930522775420520
14325111 11 18411415094567394656
14390081 3 18272928289260570873
15219456 202 17989207066619254824
15310529 11 15267350642659331819
15775835 57 18333729083332410544
16945 1 18337113470301161331
19837323 101 18342458132004694739
19973954 147 18342177833764867480
20645464 45 18201995542973027528
20653085 51 16916796119518747417
20871998 184 18198908195874272959
21028194 46 18338517430611711905
21040471 1 18336266743094322999
21930827 45 18411710880290674554
22802520 49 18129678408266841822
23235685 24 18335424521646087221
23402539 116 18126825287293645887
23552423 10 18041280989219498354
23559900 14 18271250409833542582
2748010 2 18264213508849322175
276578 36 18194979439159769865
29004967 10 16917353662123978586
3248919 1 18261108599523195006
369184 2 16415485973113481583
5084963 1 18201169831062449294
6333449 129 18342452664300265273
81228 2 18265617756949250235

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.21
1.63
0.97
1.3
0.31
0.08
-1.23
-0.21
-1.16
-0.2
0.68
-0.06
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.455

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$