8179
  -OEChem-05082402213D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.0007    0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.3155    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.3154   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.4217   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.4210    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.4848   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.4853    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    0.4839   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.4837    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541   -0.4213    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -0.4217   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.0682    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.0691   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.0676   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -1.0686    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.1423    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.1213   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.1428   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.1216    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    1.0968   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    1.1438    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    1.0967    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.1435   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    0.1630   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -1.0502    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -1.0963   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783    0.1625    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -1.0507   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -1.0966    0.8553 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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8179

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001FF300000005

> <PUBCHEM_MMFF94_ENERGY>
14.2748

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18259985972914142737
14123238 8 18410293609696937269
1420 363 18410017641126951387
17834072 33 18342175608781650820
17834076 25 18410575088958065698
187816 3 15841835555546145051
20645477 70 17560809762837739766
20719005 15 18410575084668379648
20767249 13 18410575088958059201
20767249 213 18187366553618805596
23402539 116 18131626790358533333
23521765 1 18341895190345678855
366044 4 18408603669158099611
42788 4 18410855460128272229
8209 1 18410292510174753524

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
15.2
0.78
0.59
0
0.02
0
-1.04
0
0
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.188

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$