1550884
  -OEChem-10261502393D

 36 36  0     0  0  0  0  0  0999 V2000
    0.5424    3.9063   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.1324    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    0.5453   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.7066   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    1.1413    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -1.3761    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.8500   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -1.9246   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.3492   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.0259   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    3.2907   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.0040   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.3322    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -2.3117   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.6398    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.6296    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.9361    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.5960    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.1842   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.3411   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.4358   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0978   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.3360    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    1.8318    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -0.6539    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -2.1938    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -2.6734   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232   -2.3997    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -1.1250   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.9699   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.7908   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.7700   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.4295    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -3.0824   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -1.8875    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -3.6476    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1550884

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.03
11 0.5
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
30 0.15
31 0.06
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.14
7 -0.12
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017AA2400000001

> <PUBCHEM_MMFF94_ENERGY>
23.8779

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338516310047773430
11056379 131 18267031548967312636
11370993 144 17274824597861573242
12553582 1 18335690641972524026
12757275 245 18338796698355001558
13257819 37 17681543745701710693
13533116 47 17836648896601141779
14251731 5 18410574028291392082
14251764 30 17823716315700914875
15042514 8 18338241444571810393
17780758 139 17703511008829984722
1813 80 18341066201638804878
20291156 8 18408603690606191878
20645477 70 17758939803937017503
20871998 22 18266174109595664393
22445834 79 17622171582696175481
23557571 272 18056762031882806132
23559900 14 18339348692163758368
23598288 3 18263093149075966101
27216 239 10879990298119582295
458136 41 17469896939894584361

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.15
3.84
1
16.31
3.3
0.01
-10.18
0.53
-1.3
-0.44
-0.54
-0.34
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.931

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
