21082
  -OEChem-04192416253D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.0002    2.7649    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7650   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.7060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3937   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.3929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.3930    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.3930   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.3929    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.6955   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.6957    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.6956    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -0.6956    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    2.4800   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.4801    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.4778   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -2.4776   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.2390   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -1.2391    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.2387   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -1.2387   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    3.0905    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -3.0905    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
21082

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000525A00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7651

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337662045004480235
10411042 1 15744724099564618991
10608611 8 18410570690911911872
108231 29 18271806860288174041
10967382 1 18410575067514981670
11132069 177 18411975853960842600
11471102 20 18410569570030618061
11806522 49 18339357582466310767
12032990 46 18410580582221367203
12382932 28 18412263913080285001
13140716 1 18410573942201778625
13221675 6 18410573989446463906
13380535 76 18410573985151853891
13897977 150 18410853231114098685
14144814 61 18410855473013063834
14325111 11 18410855464433782528
14614273 12 18187922807871258549
15196674 1 18410573985151451140
15309172 13 18411990164966102195
15442244 35 18194401083095347666
15536298 74 18343302565667036546
16945 1 18410855464423129094
18186145 218 18412266103608499532
193761 8 17689997838613741581
19591789 44 18410576188470349570
200 152 18131060559471915639
20510252 161 18272089379131880776
20645476 183 17824280382281951014
21267235 1 18410583880756477894
21501502 16 18410856555344828768
2334 1 18410575119022817287
23402539 116 18343291583309281318
23402655 69 18269260297823688125
23419403 2 15970106909729859003
23463225 33 18408603647587862700
23559900 14 18343021061169029838
238 59 15587628145129793357
2748010 2 18410856563934756991
335352 9 18050286959854617047
34934 24 18410846664035146082
43471831 8 18335417907354669250
5104073 3 18410575088958047200
528886 8 18411414003445163594
537710 114 18409454703826472860
53812653 166 18342735251726435248
54173680 148 18120657099950055539
69090 78 18343015622917721167
7364860 26 18197498411403465606
84936 31 15983701009650721238
8809292 202 18260553346198913899
9709674 26 18412268362872580166

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.02
2.32
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.571

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$