152169
  -OEChem-12282221593D

 28 31  0     0  0  0  0  0  0999 V2000
   -0.4038   -0.2362    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -0.0005    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -1.5938    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -2.3516    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.1892    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.7774    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.2790    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -2.0241   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    2.1043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.1426   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    2.3519    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -1.0528   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.3205   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.1202   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    1.3052   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.9529   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.9525    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -3.0801   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    2.9530    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -2.0495   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    3.3793    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.3920   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.2744   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.1757   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    1.9379    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    1.9367   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.7997    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152169

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 0.29
5 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 5 rings
6 1 2 6 7 10 12 rings
6 1 3 6 8 9 13 rings
6 2 5 7 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0002526900000001

> <PUBCHEM_MMFF94_ENERGY>
64.2731

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409438198246068299
10411042 1 15384156544157713008
10608611 8 18339358664275868760
10967382 1 18338798896892934407
11132069 177 18411976953609626960
11471102 20 18338230475430967389
12382932 28 18412263930270580307
13132413 78 18411703230859247917
13140716 1 18410571799060596674
13172582 1 18410292497316231992
13221675 6 18410294674838316139
13380535 76 18411134710475655263
13897977 150 18411133632496691381
14790565 3 18267041469651734988
15196674 1 18410855468749757894
15442244 35 18410572842980515218
15536298 74 18343584057807844104
16945 1 18266740186237459974
17804303 29 18412827971710158042
193761 8 17617940674199189254
20510252 161 18200035182275771545
20588541 1 18411139091194298837
21267235 1 18410583906542177390
21501502 16 18337672022023292878
2334 1 18266741457473855106
23402539 116 18342446041808958678
23419403 2 16113376551836384177
23463225 33 18408321094711471832
23559900 14 18343022199435693996
238 59 17612264673471067773
25 1 18335694988885174037
2748010 2 18339079401212336990
335352 9 18266740181900230134
34934 24 18410003312857394168
350125 39 18193282012297307825
5104073 3 18410292527407403650
528886 8 18411695482737934050
53812653 166 18413386535927106784
7364860 26 18198061374447445670
7832392 63 18412824694207038487
8809292 202 18334018276201906266

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.29
2.61
0.62
0.35
0.02
0
-0.51
0
0.26
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.015

> <PUBCHEM_SHAPE_VOLUME>
155

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$