8512
  -OEChem-09292102573D

 25 27  0     0  0  0  0  0  0999 V2000
    0.1205    2.5130    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.7972    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    2.2943   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.4000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.9868   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.6996   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -0.6871   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    1.2939   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.5810   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    0.9505    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.8230   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    1.5359   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -1.2376   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    0.1135    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -1.2703    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.9831    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -0.4007    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.9050   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -2.3133   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    0.5334    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -1.9197    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.6325    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -0.8285    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    2.7855   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8512

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.08
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 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.53
4 0.09
5 0.09
6 0.09
7 0.09
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000214000000001

> <PUBCHEM_MMFF94_ENERGY>
52.7567

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15528552399819614481
10608611 8 18409445882063821589
10967382 1 18410575114738412486
10980938 120 18410293639898884418
11132069 177 18412256212187988563
11471102 20 18410288082068752726
12032990 46 18410579461356287211
13140716 1 18338518543050420473
13221675 6 18410292480136544558
13380535 76 18411698807122099550
13897977 150 18410571760548419373
14144814 61 18410856559660901723
14178342 30 17979339078397987976
15196674 1 18410573972277124743
15309172 13 18411991260367353011
15442244 35 18267304235770996522
15536298 74 18343301466023565968
16945 1 18194401327623412902
18186145 218 18342181024735320037
193761 8 17978229688013218791
19591789 44 18410294713657071803
200 152 18131058334657848237
20510252 161 18272651212267146136
20645477 70 18412258403133168543
21267235 1 18410865347227695471
21501502 16 18339640147831769686
221490 88 18336554892619322154
2334 1 18410856576935709797
23402539 116 18271233959122309702
23463225 33 18409166580208408044
23559900 14 18343300337038095234
2748010 2 18410292493063462695
335352 9 17978791212042649575
5104073 3 18410575076104793825
528886 8 18411413977728191811
53812653 166 18342735243057340400
69090 78 18341889705931236119
7364860 26 18342175592108294096
84936 31 15911642311642693918
8809292 202 18261117352529634667
9709674 26 18411986879131887574

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.21
2.51
0.6
1.15
0.05
0
0.22
0
-0.54
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.101

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$