25890
  -OEChem-10091916043D

 33 37  0     0  0  0  0  0  0999 V2000
    4.8001   -1.3479    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.1230   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.2292   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.8758   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.4896   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    0.4837   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.5869   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.8952   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -1.8548   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -2.4711    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -2.1193    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.3943    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.3124   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362    0.9668    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.3880    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -2.9130   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    3.0424    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -3.5278    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    3.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -2.9181    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.4686    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.2218    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.3720   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    1.6970    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -0.7265    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.9022    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
6 2 3 4 8 11 13 rings
6 2 3 5 6 12 14 rings
6 2 4 5 7 9 10 rings
6 3 6 8 15 16 18 rings
6 7 9 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000652200000001

> <PUBCHEM_MMFF94_ENERGY>
77.7283

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412255155795104983
10616163 171 18339363097077880591
10906281 52 18337691766504884752
10967382 1 18410573980919787364
1100329 8 18410007771366250666
11471102 20 18410853278311181781
12011746 2 18410576162736878278
12236239 1 17846779611875670261
12403259 226 18338512062372447533
12838862 33 18339059567201544228
13132413 78 18413108364049369557
13140716 1 18410285956481973546
138480 1 18194401095927644770
13862211 1 18410569561493820562
14178342 30 17692232454822568552
14790565 3 18265060304517603172
15196674 1 18410574006631575365
15230672 131 13506978153281468859
15442244 35 18411418427266882984
15536298 74 18342458153189289796
1601671 61 18411702062617281848
16945 1 18266740173336642886
1813 80 17240198850282736548
19591789 44 18410292531654936247
200 152 18131348622601410433
20028762 73 18201995572991320303
20905425 154 18196372507517712222
21267235 1 18411145718366104071
21279426 13 18338516318099138092
21421861 104 17825384085497004395
21452121 103 18271234028279630088
221490 88 18336272348259051867
23227448 37 18341893047521489175
2334 1 18266741466396157540
23402539 116 18343293760683731006
23463225 33 18409166618878976948
23558518 356 17540248070358165466
23559900 14 18341894091620047598
2748010 2 18338518659236057196
2871803 45 18408601439837503140
3004659 81 18260833679399840142
335352 9 18338235968414356502
34934 24 18411412912523496223
350125 39 18410011018757041700
3680242 22 18262798458627063906
4214541 1 18410573968467707457
474 4 18041000699431806141
495365 180 17346027991655276704
5104073 3 18410575106185389129
6138700 20 18337956680293956566
7364860 26 18413389834435486231
9709674 26 18410580612613627671
9981440 41 17257364670581667432

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
8.68
2.71
0.61
3.22
0.08
0
-0.04
0
-0.95
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.466

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$