11333049
  -OEChem-05052412333D

 23 25  0     0  0  0  0  0  0999 V2000
    0.2627    1.3373   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    0.9887    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.8744   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.7039   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.5860   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    0.6898   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -1.4979   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -1.6540   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.3034    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.4836   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -1.0563    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    0.4271    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.5108    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.8800    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -2.5797   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -2.7381   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.3857    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    2.2898    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.5672   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.6289    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.9787    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    1.4931    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11333049

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.16
10 -0.14
11 -0.15
12 -0.14
13 0.54
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
4 0.03
5 0.08
6 0.08
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00ACEDB900000001

> <PUBCHEM_MMFF94_ENERGY>
43.9143

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411971477394851851
10411042 1 15672386907492899758
10608611 8 18411133666724749312
10967382 1 18338517439148892422
11132069 177 18411695495670341160
11471102 20 18411415094593671052
12032990 46 18410862070272942294
12251169 10 18409446964495540634
12932764 1 17313373518021928622
13221675 6 18410011026634631434
13380535 76 18411700971817278263
14144814 61 18410573993894451122
14325111 11 18410574010937150624
14897335 6 18411979165385947919
15196674 1 18410856581130521766
15219456 202 18411984675765756590
15309172 13 18342748420207051403
15442244 35 18267021644329804658
15536298 74 18342739624351048582
15775835 57 18409169913097761473
16945 1 18266740186174130470
17804303 29 18411986866367752748
18186145 218 18040711463607609558
18522853 276 18342173358598602384
200 152 17917987291588039647
20510252 161 18272654545214365929
20528008 55 18412822486556931577
20645477 70 18342456997875203815
21267235 1 18410583897941699782
21501502 16 18410854403624391726
2334 1 18338517555076073158
23402539 116 18272642454828491636
23402655 69 18342174457767436252
23463225 33 18408603660615137470
23559900 14 18342454829697102986
2748010 2 18410857689316538790
3312278 4 18412266168091018259
335352 9 18338517413437228278
474 4 17169276047214040796
5104073 3 18410292531676029658
528886 8 18411414016367060186
53812653 166 18342453768344328360
69090 78 18341889688809246351
7364860 26 18268710515686445686
77779 3 18410294730683446978
8809292 202 18333455356318595787
9709674 26 18411986887822074950

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.33
1.76
0.6
0.54
0.14
0
-0.99
0.01
0.08
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.974

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$