11084123
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.2138   -1.1675    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.8829   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -0.3164   -0.0308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5909    1.0669    0.3089 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0088   -0.8102    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.0233   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    0.1538    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    2.2017   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.4239   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.2557   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.1004   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -0.3822   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.1780    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -1.8342    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.8844    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.2767   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.6607    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    1.1118    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.2758    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    3.1261   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    2.4407    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.0483   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    0.9191   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.6998   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -1.7526   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -1.6103   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -0.9704   -1.8062 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  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  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>
11084123

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
7
13
14
3
10
11
5
12
4
8
6
9
2

>  <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>
00A9215B00000010

>  <PUBCHEM_MMFF94_ENERGY>
17.9633

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18334292084677583757
10857977 72 18339062869983545673
11206711 2 18188195546958290229
11769659 78 17131824400101029879
12032990 46 18411705404334232555
12524768 44 18270668887407324360
12897270 3 18410010996875718038
12932764 1 17895472527224165224
14128692 85 18339079405729012725
14993402 34 18409445903733668135
15310529 11 15769768061682212896
15775835 57 17604154709932278836
161256 15 18264479753634858077
16945 1 18260540152011569865
20201158 50 17846220990970046678
20645477 70 18050275166682206271
20711985 344 18267583494497421488
21293036 1 18187367661720244564
22802520 49 18057606464938161774
228727 97 18040724632124843744
23402539 116 18336538353253834966
23552423 10 17897436186303727155
2748010 2 18337656598954397677
369184 2 11386372547128665672
449060 23 18343581854189064503
5084963 1 18271808990897517986
7364860 26 18055070123278009040
8030462 33 17749671796739735738

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.87
1.63
0.89
0.64
0.76
0.08
-1.77
-1.17
-0.26
-0.14
0.56
-0.09
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
421.366

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
