11105550
  -OEChem-09042106373D

 27 27  0     1  0  0  0  0  0999 V2000
    2.2159   -0.1022    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.0172    0.0461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2392   -1.2710   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.2901    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.0906   -0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0943    1.2428   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    1.1942   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1557   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    0.0207    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -0.1212   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.2445    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -2.1506    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.3614   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -2.2244   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.3089    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2739   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    2.2159   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.1294   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    0.2562   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.0288   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.7157   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    0.6969    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.6522   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.1026   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -0.0265   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.3222    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.3625    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
11105550

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.14
11 -0.3
17 0.15
18 0.15
2 0.42
22 0.4
26 0.15
27 0.15
5 0.28
6 -0.29
7 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00A9750E00000002

> <PUBCHEM_MMFF94_ENERGY>
16.9267

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408608058482320108
10857977 72 18260832604882497523
11062470 55 16877660158484565877
124424 183 17458614601830862213
12932764 1 17418096486072119257
13839132 238 15553344505144726201
14993402 34 18411139164192905948
15310529 11 16587737642390523788
15775835 57 17894629279262739395
16945 1 18410857663451678956
20201158 50 18040151795098710691
20653085 51 15985117322165784699
20711985 344 17462285729258815452
23235685 24 18411983572169982828
23380061 451 17095251306113419953
23402655 69 18265317436236436965
2748010 2 18049447238035038716
29004967 10 18186810161938000969
3248919 1 18342741827453117043
369184 2 16660360372620427339
5084963 1 18131633387190864405
528886 8 18412267259149913366
57812782 119 15769775749467944093
63268167 104 18413389813176940563

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.9
1.2
1.1
1.06
0.07
0.36
-0.08
-0.24
-0.28
-0.11
0.25
-0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.9

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$