8207
  -OEChem-09042100483D

 42 41  0     0  0  0  0  0  0999 V2000
   -8.1241    0.3485    0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -0.3932   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    0.4098   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.4838   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.4665   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -0.3711   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.3863   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.4548   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -0.4859   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.3485    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315    0.3637    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    0.4787    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -0.4986    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890   -0.3617    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -1.0426   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.0523    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    1.0590   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.0692    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    1.1327    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    1.1358   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.1084   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.1261    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.0114   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.0392    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    1.0633   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    1.0110    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    1.1156   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    1.1099    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -1.1772    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -1.0958   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -1.0330   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -0.9794    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.0023    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.0475   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    1.0632   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    1.1972    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609   -1.1038   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875   -1.1617    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -0.9277    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    0.2791    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   -1.0710   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9074   -0.2274    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8207

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
13 0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000200F00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3477

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131355228677830499
12091667 2 18260266352806022751
13533116 47 18337666421613357938
14123256 10 18410573980872321114
14251764 18 18410292497337331002
14251764 46 18410856559639809059
17834076 25 18410575088958046215
18006028 8 18413670214195997628
20621476 8 18259702285380538814
22224240 67 16056876940447895622
23402539 116 18131064957259944461
23521765 1 18341895194645920910
246663 6 16515686636837709114
28498 318 18410292484895657750
33684 2 18410855455833207499
42788 4 18410575089385398605
59567204 34 18201440213294890529
8209 1 18410012139373877052

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
25.94
0.79
0.61
1.08
0
0
0.51
-1.32
0.03
0
0.05
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.667

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$