101297
  -OEChem-04262413573D

 27 28  0     0  0  0  0  0  0999 V2000
    0.0780   -0.2723    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.8610    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.1385   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.0700    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -1.0532    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.9193   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.3175   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.7271   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -2.3522   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.9360   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -0.6837    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.2946    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -2.1396   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    3.0056   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    1.9489   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.8097   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -2.7132    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -2.7789   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -2.7813    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.4172   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -1.2892    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    0.0826    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.2902   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -0.7440    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -2.1762    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -1.6246   -1.0173 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  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101297

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 -0.15
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 8 rings
6 1 3 5 7 9 11 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>
00018BB100000001

> <PUBCHEM_MMFF94_ENERGY>
42.3979

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516464143804486
11132069 177 18341605997318012211
11206711 2 18335701585633356461
11471102 20 18410288138309548445
11769659 78 18411132532773950060
12032990 46 18408890654667255379
12423570 1 11878579793844209921
12524768 44 18412549842017235311
13140716 1 18339080517914780066
14115302 16 17968105243189897790
14144814 61 18410292484610743154
14325111 11 18410575071804908065
15196674 1 18410855451596398885
15536298 74 18343020017070035600
16945 1 18410855507404658436
17804303 29 18342177718111596986
17844478 74 18040441014107236305
193761 8 17689998259800130927
200 152 18060124432697333965
20201158 50 18412262822179833614
20510252 161 18272931579147608184
20871998 184 18201436939310368575
21267235 1 18410302410132808786
21501502 16 18411705391338547884
21501925 9 18410282614997384616
22721475 48 18411987961420843884
2334 1 18050287264818731394
23402539 116 18270951380402216615
23463225 33 18409731767897838892
23552423 10 18189618426420606636
23559900 14 18198059180600015014
25 1 17757254999751570741
2748010 2 18122907791640553175
43471831 8 18118683218848641467
5084963 1 18201999902243481257
528886 8 18339639074095136048
7364860 26 18270400615598308208
8809292 202 18333736844185606490

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.18
2.18
0.62
0.8
0.05
0
1.49
0
-0.2
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.113

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$