16724
  -OEChem-10261507463D

 25 25  0     1  0  0  0  0  0999 V2000
    2.0994   -1.8828   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    0.0723   -0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1138   -1.0487    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.4395    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -0.0565   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.8967    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    1.5310    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.4813   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -0.2537   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    0.6138   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.0004    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.0032   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -2.0174   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.0746    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.6824    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    2.2171   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    2.5367   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.5937   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.1684   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -0.3400   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.1259   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.1492    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.6616   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.0948    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    0.1400    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16724

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.14
24 0.15
25 0.15
3 0.06
4 0.14
5 -0.28
6 0.49
7 -0.29
8 -0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000415400000001

> <PUBCHEM_MMFF94_ENERGY>
13.5415

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334856151633894284
12138202 97 17603863459399207147
124424 183 17386270060938354272
12897270 3 18409164432724877108
12932764 1 17846498127792287905
14993402 34 17988637523532351477
15775835 57 18060426806742372209
16945 1 18410576218640128496
17844478 74 17894923931404790577
20201158 50 18261108582132316147
20279233 1 17748826319563793123
20645477 70 18337664218564049727
20711985 344 17607515830678370692
21501502 16 18265893549425784708
23235685 24 18335700589401409888
23402655 69 18337655435714463485
23552423 10 18190462653766373138
2748010 2 18193272997034268708
29004967 10 18260835903285661521
3248919 1 17967250892774798389
5084963 1 18202277043767118553
528886 8 18340203085095377042
63268167 104 18412542115492278665

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.49
0.91
0.72
0.15
0.02
0.07
-0.51
-0.92
0.05
0.85
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.416

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$