71034
  -OEChem-09042105043D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.7238   -1.5816    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.7702   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    2.5050   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.5771    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -0.8174    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    1.2844    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.0297   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.7519   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.2123   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    1.2864    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.1758   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.5897   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -0.8054   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -0.1226    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -2.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    2.3725    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -2.5959   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -1.8666   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    1.1344   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254   -1.3446   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171   -0.7323   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -0.7322    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963    0.4912    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.09
6 0.08
7 0.08
8 0.4
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001157A00000001

> <PUBCHEM_MMFF94_ENERGY>
60.1143

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852136013645109
10616163 171 18412265068622114615
10967382 1 18410575067625848903
11132069 177 18411979156727363657
11401426 45 18411696599429443839
11471102 20 18410852148719082135
11806522 49 18338232773423112991
12032990 46 18410860970861495811
12236239 1 17821446868155947692
12403814 3 17603301540443431597
13140716 1 18266746959543557793
13214271 11 18413105069846292391
13221675 6 18411699885058417255
13288520 33 18412829079648138238
13380535 76 18409731759355799282
13862211 1 18410849984256252230
15196674 1 18410575050303515943
15442244 35 18122061996700516242
15536298 74 18342459201451700806
16945 1 18122344567004455623
17804303 29 18341614853651606073
18522853 276 18412545418200822953
200 152 17988922275395100203
20510252 161 18271807856831363041
20645477 70 18271243811598283078
21029758 11 18342452664775311329
21029758 27 18188215402528925741
21267235 1 18410582811557521547
21421861 104 17897159109463146882
21501502 16 18267867172749858226
221490 88 18191593162262918787
2297311 6 18271818908372844860
2334 1 18410573998463802827
23402539 116 18343013415193625038
23402655 69 18341888550801123125
23463225 33 18408603660340850351
23557571 272 18272941517844089318
23559900 14 18341047403163256750
2748010 2 18411418397613536199
2871803 45 18335980895967655070
3312278 4 18411420600736521761
335352 9 18050285860612118519
34934 24 18409724028725636479
3545911 37 18410857650614353743
4214541 1 18410855434379710369
474 4 17096376214537328380
4990 188 18060147518204494374
5104073 3 18410292467288475962
537710 114 18409736174518739741
53812653 166 18342735234419855073
69090 78 18272085010970681951
7364860 26 18197214973885131065
8809292 202 18188212125474257787
9709674 26 18411143523669698302

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.65
1.9
0.6
4.22
0.21
0
-0.29
0
-0.53
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.762

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$