6857797
  -OEChem-09042103173D

 44 44  0     0  0  0  0  0  0999 V2000
   -6.3973    0.8711   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    0.1086    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.7938   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.6725   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.0700    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.1758    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.9051   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -0.5309   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -0.1150   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    0.2966    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -0.9784   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197   -0.4393   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -0.2166    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -0.3879    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    0.6621    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    0.4389    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5873    1.4001   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257    1.1564    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.9405   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.5432    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.6428    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -1.2109   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.5218    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.0915   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.3057    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    0.8126   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.0571   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    0.5540    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -1.3057   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -1.7662    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -1.4403    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.8633   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    0.7189   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.3330    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.6021    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    1.2224   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -1.8388    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -1.3754   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -1.3276    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134   -0.7866   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089   -1.1707    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.8567    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    2.2824   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650    1.7931    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  3  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857797

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
11 0.18
12 0.2
13 -0.04
14 -0.15
15 -0.15
16 -0.2
17 -0.01
18 -0.18
41 0.15
42 0.15
43 0.15
44 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 18 hydrophobe
5 1 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0068A44500000001

> <PUBCHEM_MMFF94_ENERGY>
2.8934

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17704076205230454779
11638347 137 14273449272465560816
12091667 2 18408322195004074759
14123256 10 18410857650566764008
14251764 18 14129057010699333592
14251764 46 17846780711271305494
14428016 248 17821736048473104884
14617042 71 18264209274898532260
14729087 3 18412261719058839333
15510794 2 18272657852661560790
155225 1 18342176644707818433
15690457 1 8214144049710465264
1754911 235 16271926026184218192
20621476 8 18413389821851466254
21095086 128 9367349232701968476
21150785 3 13398630549957665403
21360443 89 17531253916053584067
21362267 2 17631716267440049272
21362267 313 18189329088186751184
22224240 67 14634870859758320560
23521765 1 18341895195141929486
246663 6 11169911684800476098
28498 318 17846782893246651790
33684 2 18131914858769374042
4325135 7 14333410047415558120
59521270 166 9799699178376310451
59567204 34 18272934874268959977
59682541 35 16443067214117842624
636775 8 14836111196990717533
67123 10 18411136952364077302
8209 1 17489588965704170202

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
36.25
1.07
0.73
36.09
0.14
0.03
12.42
2.65
-0.58
-0.07
-0.69
0.03
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.52

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$