8150
  -OEChem-04192423243D

 23 22  0     0  0  0  0  0  0999 V2000
   -0.0007    0.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.4091    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -0.4091   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.5153   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.5146    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.3912   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.3915    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.3903   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.3899    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -1.1618    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -1.1627   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.1612   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -1.1623    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.0488    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.0277   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.0491   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    1.0280    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -0.2732    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.0410    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    0.9896   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    0.9892    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -0.2738   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    1.0407   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 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>
8150

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
29
40
63
42
48
7
60
36
37
22
58
35
28
11
45
16
51
49
18
20
6
57
10
34
46
8
44
54
59
3
12
47
27
1
55
30
9
25
50
2
5
21
26
24
31
52
53
32
23
33
43
19
38
15
62
41
56
17
39
61
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
3 -0.56
4 0.28
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

> <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>
00001FD600000004

> <PUBCHEM_MMFF94_ENERGY>
18.7646

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088958059202
14123238 8 18410855473013076748
17834076 25 18410575084663085412
18342897 14 18410012134715185824
20645477 70 17702953530728189158
20719005 15 18410573989451712674
22485316 2 18410571790423461699
23402539 116 18272926124850073133
366044 4 18409448094135710803
42788 4 18410856559639822052

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
10.08
0.76
0.58
0
0
0
-1.44
0
0
0
0
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.549

> <PUBCHEM_SHAPE_VOLUME>
111.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$