11094871
  -OEChem-05062403083D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.6948    0.9447   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    2.3102    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -0.4624   -0.7454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6991   -1.1139   -0.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8124   -0.6998    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.0923    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    0.0336   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -2.5104    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.1960    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.1803    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    0.5745    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.7584   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -1.1588   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -1.7712    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.3514    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.2162    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.1022    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.3217   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.1083   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -2.9089    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -3.1907   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -2.5203    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.2489    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.1579    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    1.6514    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.2395   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    0.4058    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  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
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11094871

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
10
7
8
2
9
11
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A94B5700000001

> <PUBCHEM_MMFF94_ENERGY>
8.3247

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18334861627622108204
12932764 1 17346027966006889286
13024252 1 13695863714675363391
14325111 11 18411135823362522470
15775835 57 18335139748334933944
16945 1 18338811077662987007
20510252 161 18343587308866095937
20645464 45 18201725011530880070
20653085 51 16771835346771310577
20871998 184 18272093845887442415
21524375 3 17912635817966388341
23402539 116 18343012324825962775
23500284 214 18059581230476259416
2748010 2 18048334257727536615
3248919 1 18338502089500389478
369184 2 16588021307658156495
75552 356 18408603699111775942

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.68
1.97
0.8
8.53
0.04
0.02
-0.88
-0.91
-2.22
-0.22
-0.05
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.923

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$