5281635
  -OEChem-09042102053D

 26 28  0     0  0  0  0  0  0999 V2000
    0.0262   -1.6537    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    2.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    2.4273    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.4817   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    0.6220    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.5221    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    0.3553   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.8723    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.0294    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2097    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.2494   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -1.5457    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.9175   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    0.5711   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -0.8237   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    0.0831   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -1.3027   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -2.6327    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    1.9963   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -2.9404    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.1355   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -1.9550   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    2.9705    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -0.8288   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.5918    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281635

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.17
10 0.4
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
26 0.45
3 -0.57
4 -0.53
5 -0.53
6 0.09
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 9 10 rings
6 6 8 11 12 15 16 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0050976300000001

> <PUBCHEM_MMFF94_ENERGY>
54.2529

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15888559676721944074
10608611 8 18411979122610445696
10616163 171 18411984658633529222
10967382 1 18266741461768822407
11132069 177 18410570660968161408
11471102 20 18410007749864812974
11806522 49 18408885169809343607
12032990 46 18411704270283420918
12236239 1 17821726144209623120
13140716 1 17978510063425573995
13221675 6 18411136948005825991
13583140 156 14261354622441785183
138480 1 15456494805149261961
13862211 1 18338792415819472431
14115302 16 17749397026144014871
14144814 61 18411136909377409730
15196674 1 18411138004667936102
15442244 35 18121497956083884066
15536298 74 18342176631506216998
16945 1 18338516459933285191
17492 89 18337953372468057922
17804303 29 18342178885989533497
18522853 276 18411699902338435267
200 152 18130780179601180055
20510252 161 18343585105421259561
21029758 11 18341326760457339905
21267235 1 18410583898057724854
21501502 16 18337671897664498082
221490 88 18047193239583739427
2334 1 18410855434374234243
23402539 116 18341041990897848127
23463225 33 18409167688536830286
23557571 272 18272661125520871206
23559900 14 18053940650607177054
2748010 2 18339641139990268655
2871803 45 18335697243379358191
3312278 4 18340769251852988328
335352 9 17906170650987599126
34934 24 18410004412395447631
350125 39 18411141355154312465
4214541 1 18338516339843090400
474 4 17168997849476621140
5104073 3 18339359669672587914
537710 114 18409454716990754732
7097593 13 17321534991119783850
7364860 26 18197214965036688152
8809292 202 18115591585709401515
9709674 26 18410862040250765542

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
7.83
2.25
0.59
1.76
0.61
0
-1.36
0
-0.76
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.409

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$