12998
  -OEChem-10091913113D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.0007    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.3971    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -0.3969   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -0.5033    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.5025   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.4032    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    0.4037   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.3600    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    0.3600   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.0119   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -0.0124    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.1501    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.1504   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -1.1492   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.1502    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    1.0580    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.0421   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.0588   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    1.0422    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    1.3233    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.3234   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    0.6491   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015   -0.9788   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277    0.6484    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -0.9795    0.7728 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  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12998

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
34
7
33
15
28
24
32
61
4
41
53
55
8
58
68
65
17
21
67
18
11
13
38
31
20
14
22
54
6
56
5
9
37
10
44
66
40
62
60
42
3
1
49
52
59
23
26
27
16
50
35
69
51
57
39
46
63
48
36
45
43
12
25
64
30
47
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.3
11 -0.3
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.36
4 0.28
5 0.28
6 0.28
7 0.28
8 -0.07
9 -0.07

> <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>
000032C600000002

> <PUBCHEM_MMFF94_ENERGY>
26.2407

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14123238 8 16081087077930998347
1420 363 18041003937958512131
14251718 22 14851606587483130721
15242439 84 16630524050663904690
17834072 33 13045953416335218058
17834076 25 18410575088963340458
187816 3 15554448504865704503
20645477 70 18201159833033297014
20719005 15 18410292510180034728
20767249 213 17458347454780707036
23218964 4 13901909998775922121
23402539 116 15697995232650554365
23521765 1 18341895190345691845
366044 4 18408322194176133691
42788 4 18410855460128207268
8209 1 18410855464423148620

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
14.9
0.73
0.62
0
0
0
-0.89
0
0
0
0
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.724

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$