11084068
  -OEChem-04242411393D

 27 27  0     1  0  0  0  0  0999 V2000
    2.1452   -1.8789    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    0.1385   -0.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0983   -1.0730    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.9000   -0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3830    1.4090    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.4790   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.5075    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -0.0594    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.6636   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.0556   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -0.2307    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.2572   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.9917   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -1.2438    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -1.1007   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    1.4824    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.2865   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    2.4848    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.3405   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.0772    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    1.7103   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    0.9010   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -0.8576   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.2056   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -1.6903    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -0.3728    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -0.2381    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11084068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
7
1
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

> <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>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00A9212400000002

> <PUBCHEM_MMFF94_ENERGY>
13.2107

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335984254800963516
12138202 97 17531516685471650195
12716758 59 16733262348865635235
12897270 3 18409448106735470789
12932764 1 17917993875704508041
14993402 34 17846493755489077149
15219456 202 18040436572963242259
15775835 57 18272371988079872253
16945 1 18410857693611577408
17844478 74 18041290927873723265
20201158 50 18333730225682752963
20279233 1 17967252005282019939
20645477 70 18338228272318771911
21501502 16 18266456503595117021
23235685 24 18337670914217298432
23402655 69 18340190909544017101
23552423 10 18191026707531631782
2748010 2 18195526995892328036
29004967 10 18334019401535955353
3248919 1 17894912927572036157
5084963 1 17988357173863627593
528862 383 18335133189840809970
528886 8 18342173405500240754
63268167 104 18342454846291292809
8030462 33 18412267211689125229

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.03
1.49
0.93
0.82
0.17
0.04
0.03
-0.47
-0.95
0.16
0.79
0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.867

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$