158573
  -OEChem-09042103223D

 54 53  0     1  0  0  0  0  0999 V2000
   -5.2418    1.6416    0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682    1.0907   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8322   -0.9370    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -0.1025   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.2122    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    0.1438    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.1021   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.0533   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.1514    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426    0.2313    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9491   -0.0322   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -0.4616   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.1869    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    0.0095   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724   -0.1977    0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7737    0.1526    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267   -1.2394   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0669   -0.0154   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085    0.1454    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2101   -0.8242    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.1497   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.5116   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.2623    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.3918    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.5030    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.1786    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.1040   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    0.5647   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.5356   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -1.1382   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.1739    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -0.5176    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.1272    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -1.0444   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    0.6648   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589   -1.5404   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -0.1111   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -0.5179    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.1952    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    0.7479   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -0.9808   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4247   -0.2011    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    1.1387    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505   -0.5913    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3034   -2.2466    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8472   -1.2127   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    2.0301    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    0.7327   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585   -0.9966   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990    1.7460    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    1.1142    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4832   -1.6140    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   -0.6441    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887   -1.8071    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 47  1  0  0  0  0
  2 15  1  0  0  0  0
  2 50  1  0  0  0  0
  3 17  1  0  0  0  0
  3 52  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  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 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158573

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
15 0.28
17 0.28
18 0.14
19 -0.29
2 -0.68
20 -0.3
3 -0.68
47 0.4
50 0.4
51 0.15
52 0.4
53 0.15
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00026B6D00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9664

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 12973888105322390325
14202775 3 18113623382892765834
14251764 18 17894347774469002307
14251764 46 18113617889480958522
14251920 1 18410573985151470627
15061470 23 18260545619837883828
15510794 2 18412267225228505646
155225 1 12175625074574173595
18335252 98 18060140921092523030
21095086 128 17894347774769760530
21362267 2 17059757993529430496
21362267 20 17894912966491617714
21362267 313 18263358089203644576
22224240 67 17675924308895602082
232437 2 18187364329400791674
23521765 1 18341895195152355684
23528940 14 18338519755588069563
23581129 1 18409448089539575814
33684 2 18408040715246840254
59521270 166 16370717125087755647
67123 10 18410575093880754492
8209 1 18187083958019523644
9663363 56 17489870432750465929

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
43.42
0.92
0.77
36.51
0.07
-0.03
-7.9
6.15
-1.52
0.06
0.26
-0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.042

> <PUBCHEM_SHAPE_VOLUME>
249.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$