138352
  -OEChem-05251303303D

 33 33  0     0  0  0  0  0  0999 V2000
    0.0156   -0.4262    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.1061    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1079   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -1.8420   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    0.1205   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.1224    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.8401    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.3843    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    1.1880    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.1683    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.1900   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -0.3825   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -0.1649   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -2.3066   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -2.2064    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -2.2049   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.3660   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    1.2034   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.1730   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.2053    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.3642    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.1696    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.2564    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -2.2223   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -2.2208    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    2.5753   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
12 -0.15
13 -0.15
2 0.18
3 0.18
32 0.15
33 0.15
4 -0.04
5 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
4 2 6 7 8 hydrophobe
4 3 9 10 11 hydrophobe
5 1 4 5 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00021C7000000001

> <PUBCHEM_MMFF94_ENERGY>
28.5467

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334010588326406481
10857977 72 18341885303589562960
11132069 177 18411130355573768746
12251169 10 18272660064532015369
12382932 28 18341889710030979338
12553582 1 18410862057197934951
12932764 1 18040435537696834293
13296908 3 18187087221698978363
13705890 14 15357699699542047048
14128692 85 18338244871887049980
14144814 61 18413671305333572539
14178342 30 18343016722382064915
14289901 80 15769769186652537607
15310529 11 16732987539345858493
15375358 24 18339061753186520849
15375462 189 18260556640169687779
16945 1 18410573985151646020
17844478 74 17530977899088469889
18619055 16 18259980440205241270
20201158 50 18408597063244950242
20279233 1 18410562990040500099
20281407 28 18411138030342690489
20281475 54 18410298007738310031
20645477 70 18336257934185484159
21501925 9 18270109257489964155
23552423 10 18191310579131813733
23559900 14 18410004408955048682
2748010 2 18121780805080539381
305870 269 9871209205720465484
3248919 1 18411981368640782753
3312278 4 18408609175078955826
369184 2 15267341816712392133
581208 293 18201428203721239638
7364860 26 17984707971901479144
74978 22 18340488962656321485
8030462 33 18338800013874581884
81228 2 18191300477190015552

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.9
1.65
1.11
0.12
0.22
0
1.31
0
0
0
0.01
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.667

> <PUBCHEM_SHAPE_VOLUME>
157.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$