11473
  -OEChem-05082409543D

 13 13  0     0  0  0  0  0  0999 V2000
    2.6321    0.0002    0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.0000   -0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.0002   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    1.2079   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -1.2082   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    1.2081    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -1.2079    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.0002    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    2.1595   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -2.1598   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.1486    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.1483    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    0.0003    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11473

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.16
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.14
3 0.3
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002CD100000001

> <PUBCHEM_MMFF94_ENERGY>
19.6372

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340761649723678448
16714656 1 18410580586574207455
18185500 45 18262238940188883695
20645464 45 17989481927251390730
21040471 1 18266467498806067533
23552423 10 18043253641849145484
29004967 10 18341622537268827963
369184 2 18411973663590760194
5084963 1 18271534108468798688

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.86
1.38
0.67
1.34
0
-0.01
0
-0.4
-0.53
0.03
0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.398

> <PUBCHEM_SHAPE_VOLUME>
88

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$