2950
  -OEChem-04252406043D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.0004   -2.3654   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.9787   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -2.4514    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -2.4516   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.3917    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.3919    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.0047    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.0045    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.1410    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.7540    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.0899    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.0902   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    1.7029   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.7028    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -0.3901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.3905   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.0032   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.0030    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    2.7893   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.7891    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.9159   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -0.9254   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.5458   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    1.5454    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.7279    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2950

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.4
11 0.08
12 0.08
13 -0.15
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
24 0.15
25 0.45
26 0.45
3 -0.53
4 -0.53
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00000B8600000001

> <PUBCHEM_MMFF94_ENERGY>
57.352

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15744444492888268992
10608611 8 18410853261105211552
10616163 171 18411703226580117750
10863032 1 18413388739213609481
10967382 1 18410856538164953095
11132069 177 18410849971244561584
11471102 20 18410569574267667012
12382932 28 18412262843712562560
13132413 78 18412265072758599109
13140716 1 18410573942207085842
13221675 6 18410573989446424930
13897977 150 18411134723202197685
15196674 1 18410573989446509381
15442244 35 18194682570951600970
15536298 74 18343019978256911948
16945 1 18410855455833376388
18186145 218 18341618066292307884
193761 8 17834113039590524964
19591789 44 18410858758663525827
200 152 18059564811549340829
20510252 161 18271807865426708841
21267235 1 18410583880756432418
21501502 16 18410573993746686470
221490 88 18336836389250126386
2334 1 18410855490192932869
23402539 116 18342448270896848870
23463225 33 18409449167682018076
23559900 14 18342174419930258486
238 59 16020813766374292181
2748010 2 18411136939399878852
3312278 4 18411984684361005024
335352 9 18050285860358865461
34934 24 18410847763546767362
5104073 3 18410855460138725282
528886 8 18411695482716913008
53812653 166 18342735256068959752
69090 78 18412541003359467063
7364860 26 18342176618600268070
7832392 63 18412262847938821503
84936 31 15839866188318008454
8809292 202 18334017206733879107
9709674 26 18412267233164241086

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.24
2.73
0.6
0
0.19
0
0.19
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.33

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$