10997105
  -OEChem-12171808073D

 28 27  0     1  0  0  0  0  0999 V2000
   -1.6807   -0.3976   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7280   -1.1767    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -0.3155    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.3792   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.5006    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.5718    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    0.1996   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    1.1599   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -1.0547    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    1.8918    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.7439    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.9213   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.1426   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.9650    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    0.3645    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -1.9770   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -2.0688   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -0.8484   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.4502    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.1664    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    0.6845   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    2.0666   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.4669   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -1.5610   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -0.8129    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -1.7713    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    2.5369    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    2.3496   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10997105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
21
29
20
35
40
8
36
39
18
10
30
1
5
28
33
38
6
4
7
37
14
16
34
22
32
15
31
19
11
23
25
26
27
9
17
3
24
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
19 0.15
20 0.15
27 0.15
28 0.15
3 0.14
5 -0.29
6 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 4 hydrophobe
3 7 8 9 hydrophobe
5 1 2 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A7CD7100000002

> <PUBCHEM_MMFF94_ENERGY>
7.3308

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18268432330458978878
12162725 195 18334293193058630124
12716758 59 17988915648413576051
12897270 3 18197211657869288910
12932764 1 18059861700593880130
13296908 3 16056600980003535718
14325111 11 18261116257260044640
15310529 11 18342741865907440654
15775835 57 18334582308587462189
18186145 218 17458064859197359682
18511873 20 18266740173526560042
20651381 22 9006764393834687826
20653085 51 18262249832252326848
20711983 171 18412268319774844053
20711985 344 15337736867591274394
21028194 46 15936406753926989042
21524375 3 18195526983287215353
23552423 10 18336541633944626538
23557571 272 17632005459422359432
3248919 1 18114175380393822714
8030462 33 18337668723657266510
9939556 21 18410855430306126782

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.59
1.64
1.1
2.08
0.31
-0.06
0.77
-1.41
-0.81
-0.21
-0.03
-0.14
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.428

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$