10877097
  -OEChem-05092401293D

 20 19  0     1  0  0  0  0  0999 V2000
    0.8931   -1.5690    0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -0.2844    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.0877   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.2722    0.2146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7073   -0.1951   -0.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972   -0.6484   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    1.7173   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    0.6197    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    0.2165    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.1418   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -1.6969   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.5740   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    2.4184    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.8461   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.0174    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.5423    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.6715    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -1.8318   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.3806    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.6173    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  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  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10877097

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
23
3
17
22
4
13
5
16
12
11
7
14
19
9
20
21
8
15
6
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
5 0.28
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00A5F8A900000001

> <PUBCHEM_MMFF94_ENERGY>
13.7661

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338508759162431793
11062470 55 16732699467378509037
12897270 3 18410569587105018124
14325111 11 18411136926973977704
16714656 1 18341330080050088004
21040471 1 17978506438531438460
23235685 24 18261108603596577066
23552423 10 18116717313601066218
24536 1 18122042239739866397
29004967 10 18334018319478314987
5084963 1 18272934933812250704
5460574 1 9295294940723575938

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.75
1.37
0.64
0.43
0.22
-0.01
-0.26
0.13
-0.21
-0.05
-0.03
0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.329

> <PUBCHEM_SHAPE_VOLUME>
95.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$