71167807
  -OEChem-05112403443D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.2422    1.1420   -0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -0.2093   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -0.4060   -1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.3299   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    0.5816    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    0.3837    0.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1927   -1.5121   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.5122    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.9825    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    0.9464   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    1.8579    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    2.0403    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.5299    2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.1301   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -3.1651    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    2.4794   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -0.6545   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    1.3665    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -1.2640   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -2.3412   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -1.5089    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -1.1684    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.2669    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    2.7196    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    3.0594    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.1930    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -0.5383    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.5663    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -2.9016   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -4.0166   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -3.4816    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    2.4494   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    3.1330   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    2.8721    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.6722   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0381   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -1.6663   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167807

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
12 -0.15
14 0.66
16 0.28
17 0.28
2 -0.43
21 0.15
24 0.15
25 0.15
3 -0.57
4 -0.14
5 -0.14
6 0.2
7 0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 15 hydrophobe
1 3 acceptor
6 4 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043DEF3F00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7361

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15502923251142108003
11796584 16 18268994190187662894
12032990 46 18342177829279872643
12186901 62 18411142419894284103
12236239 1 17822292328252371440
12553582 1 18263635346143396299
13140716 1 18340474651736056201
13296908 3 18272644688390865928
13538477 17 18188480285804203560
13760787 19 17968094183632896498
14251764 30 18044673107298733555
14252887 29 18054507181893079410
14911166 2 18270674264754364965
15219456 202 17846488271100871512
15415430 112 18407759222515422944
15842332 3 17531793671875026386
15885798 251 18193556894889791259
16752209 62 18335690668037811115
16945 1 18338787910651895721
19141452 34 17775007959359609759
20600515 1 18196626576271820976
20602899 9 15697419080215391077
20645476 183 18113901503177393749
20645477 70 17834382798551054279
20681677 155 18337671914775984064
20715346 28 17845923130223375880
20871998 22 18125158483632166515
20871999 31 18408605876670627758
22182313 1 18198605817244272785
23402539 116 18333450933261526838
23493267 7 18338515244388994859
23526113 38 17416970513340886238
23557571 272 18342746212556574380
23559900 14 18271803472497538692
23598291 2 17894921762214217700
23598294 1 18335972121423452659
2748010 2 18198040659883383121
3759504 43 18261952926117693061
5104073 3 18272647953024876104
53748568 43 17895192169102248226
58051976 100 18409730625842752814
6049 1 18059569243190764408
77492 1 17676199144174477056
83771 10 18201164367932867394

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.32
2.68
1.17
5.91
0.38
-0.32
3.43
2.06
-5.04
-0.02
1.19
0.22
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.891

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$