80046
  -OEChem-10271507463D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.2864    0.0723    1.0088 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    0.0810   -0.9933 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.1689    0.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2977   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    0.2964    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -1.0529   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.2641    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.0563    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    1.2665   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.7428   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.7352    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -0.9108   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.7093   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -1.5807    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    1.4316   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.2400    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.8782    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -0.9183    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.7169    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -1.5785   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.4281    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    2.2447   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    0.8875   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80046

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
28
46
3
41
50
10
42
9
13
35
12
47
51
8
38
49
30
2
17
48
56
16
24
54
15
22
18
40
21
25
23
20
4
53
55
5
19
39
11
14
33
45
27
31
29
36
44
37
32
34
26
6
7
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
4 0.23
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000138AE00000001

> <PUBCHEM_MMFF94_ENERGY>
-6.6221

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410576188485686633
12162725 195 18410572885639836357
12897270 3 15841555158384374299
12932764 1 18410866459539452330
14325111 11 18410573993752039182
15775835 57 18410858762958129349
17834069 15 17822004264141681588
18186145 218 18408604734140729302
20279233 1 15502367950345631546
20711983 171 18342739615391920468
21293036 1 16487261018870659872
528716 315 16845578625489446001

> <PUBCHEM_SHAPE_MULTIPOLES>
196.76
7.45
1.4
0.99
0.01
0
0
1.83
0.02
0
0
0.01
-0.04
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.728

> <PUBCHEM_SHAPE_VOLUME>
141.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$