7531
  -OEChem-10261502143D

 25 25  0     0  0  0  0  0  0999 V2000
    1.9558   -1.1641   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    0.0081   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.0433    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -0.0227    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.0199    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.2405   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.1935    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.2201    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.2128   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.2007   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    0.0158   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7910    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.9546    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -0.0400   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.9263    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    0.8515    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.2040   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.2830   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    2.1677   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    2.1314    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -2.1725    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.1238   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.1599   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -2.1327   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.0309   -0.7285 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  5  1  0  0  0  0
  2  6  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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7531

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
2 0.28
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001D6B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.5453

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16343982507282096241
12162725 195 18260830431592239444
12716758 59 18342739563957807979
12897270 3 18341619264561731740
12932764 1 17132113550099661679
13024252 1 17748827423560168867
14325111 11 18411697651707039425
15310529 11 17489866007784118509
15775835 57 17458062646788100997
16945 1 18410864260574186609
20201158 50 17988921171556921566
20279233 1 17632573855367755951
20645476 183 17967802847902313235
20653085 51 18114474370210366425
20711985 344 16197932088658103792
21028194 46 16515404075186832395
21061003 4 16988565748746996762
23402539 116 18339344323374558988
23552423 10 18335703814774299107
23559900 14 18201430334547362258
2748010 2 17692522734292351171
29004967 10 15985105218979514978
3248919 1 18412547612834107121
369184 2 16515404092509106761
5084963 1 18411700950331580553
57812782 119 18272926120507522322
8030462 33 17632308843116741904
9939556 21 18186801404573465990

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5
1.39
0.94
1.14
0.08
-0.03
0.01
-0.43
-0.45
-0.18
0.39
0.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.553

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
