10748
  -OEChem-04182408423D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.2730    1.2165    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    0.3551   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    1.6104   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.0823    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.2857    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    0.7854    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.9730   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.4860   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -1.5340    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -0.6461    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.7709    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.8635    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -3.0475   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -2.1864   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -2.5987    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.9756    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    2.2266    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.2271   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10748

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.18
11 -0.14
12 0.71
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 5 10 11 12 rings
6 4 5 6 7 8 9 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>
000029FC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8678

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410291393499334148
10967382 1 18338798914078156293
11132069 177 18410568505084664768
11543360 7 15625933296131788248
12346645 44 18409728503965306536
12491281 212 18340497685370903145
12932764 1 17458623346215699167
13380535 21 18411429383807641287
13380535 76 18410290302583006650
13897977 150 18410571764769585621
14325111 11 18410573989546716672
14897335 6 18411131411961578671
15219456 202 18411987931356345663
15536298 74 18342738486258860542
15775835 57 18411704274583552529
16945 1 18122344575457344099
18186145 218 18130802173896750016
193761 8 14375348268130046502
20510252 161 18270969075398255977
20871998 184 18127980916938029951
21501502 16 18410848845968560547
2334 1 18410855473076646546
23402539 116 18196643218926856926
23402655 69 18270387301463220805
23463225 33 18334570218607666058
23552423 10 18335138652844232935
23559900 14 18273217500459675780
2748010 2 18410581664558602110
528886 8 18410849953990748419
53812653 166 18343016709586515336
63268167 104 18341616971065059139
6333449 129 18411979199735058829
7364860 26 18269556031601457478

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.54
2.03
0.59
1.08
0.2
0
-2.84
0
0.01
0
0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.289

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$