637518
  -OEChem-06272507573D

 26 27  0     1  0  0  0  0  0999 V2000
    0.4957    0.3221    0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7225    0.7667   -0.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0755    1.7009    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.8510    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.2050   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.1503   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -1.0611    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.0626    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -0.9759   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -0.0190   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    0.9643   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    2.5537    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    1.9191    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.6103    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -1.7737    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.1126   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.8237    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.8617    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    0.0541    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.9006    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.9444   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.9693   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.9182   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    0.9724   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.7656   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.1519   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637518

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.14
11 0.1
12 0.1
13 0.1
17 0.15
2 -0.06
3 -0.2
4 0.23
5 0.09
6 -0.18
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 5 8 9 hydrophobe
6 1 2 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009BA4E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.8802

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272083915790756200
12423570 1 16081634591745662039
13024252 1 17967256381621520984
137420 1 12490433958299526584
16945 1 18113626663761469121
20201158 50 18412263939034757006
20653085 51 15357991056964257694
20711985 344 18123203311376800988
21040471 1 17604137212224815819
23402539 116 18337935836110345868
23552423 10 18265346005630668198
23559900 14 18187076283377267568
2748010 2 17898292963849523713
29004967 10 18060145361629758000
369184 2 18187363237998959736
4369600 1 18336815442536290345
5084963 1 14417850353905169173
68250623 7 17699857219741724669

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.75
1.26
1.16
0.28
0.27
0.12
-0.43
0.69
0.03
-0.13
-0.26
-0.31
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.98

> <PUBCHEM_SHAPE_VOLUME>
122.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$