6427485
  -OEChem-03252317593D

 37 40  0     1  0  0  0  0  0999 V2000
    2.4315   -0.7331    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.4040   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7845   -1.1023   -0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287    0.0516   -1.1315 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7029   -1.3496   -0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0235    0.9375   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    0.4766    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4503    0.4983   -0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    0.8122    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.7854    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.2729    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.7617    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -1.7774    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.2729   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.7834    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.2867   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.0009   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -2.0694   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    2.0101   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.7455   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    0.3728   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.0001    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.6493    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.9660    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -2.7477   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    2.3344    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    1.2209    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.1718    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.5271    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -1.9753    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.6838    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.5300    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    0.6795   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.1973   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.7843   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    1.9034    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    2.6551   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
13 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0062135D00000001

> <PUBCHEM_MMFF94_ENERGY>
82.8365

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18334857216537669114
10948715 1 18408888459791300008
12251169 10 18262512598356686306
12382932 28 18408042892394462713
12423570 1 7996038433128411254
12491281 212 18186528712673299140
13024252 1 13335552706323274508
13027679 85 17400354551487574938
13571099 52 17703210837443532377
13581323 91 18261111906769254209
14817 1 9148396738789732878
15775835 57 18341337785311133371
16945 1 18268983361688249582
18186145 218 18126571111503725245
19010151 120 16154822638408429565
20511035 2 18270950280684821246
20525323 117 18334855064880451047
21501502 16 18410567371176180375
22344851 262 18040721389097591684
22344851 341 18335143059543949930
23388829 49 18046062928502423199
23419403 2 16900127372801562032
23493267 7 18272382953015360264
23559900 14 17988931107008754500
241688 4 16758610240334052754
25 1 18129665184321246953
2748010 2 18337681819170989751
369184 2 18333445447965888391
528886 8 18041837427922871022
53812653 166 18343586265199592257
7364860 26 18341899528600699910

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.22
1.9
1.14
0.56
0.32
-0.07
-1.14
0.42
0.3
0.2
-0.22
-0.15
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.389

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$