15146
  DSViewer          3D                             0

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.7409    1.1491    0.5966 O   0  0  0  0  0  0  0  0  0  1
   -1.9053   -0.7445    0.2077 O   0  0  0  0  0  0  0  0  0  2
   -0.8840    1.2133   -0.4596 O   0  0  0  0  0  0  0  0  0  3
    1.6893    0.0322   -0.2889 C   0  0  2  0  0  0  0  0  0  4
    0.4313   -0.7797    0.0228 C   0  0  0  0  0  0  0  0  0  5
    2.9463   -0.8043   -0.0895 C   0  0  0  0  0  0  0  0  0  6
   -0.8345    0.0403   -0.1160 C   0  0  0  0  0  0  0  0  0  7
   -3.1840   -0.1064    0.1270 C   0  0  0  0  0  0  0  0  0  8
    1.6481    0.4172   -1.3141 H   0  0  0  0  0  0  0  0  0  9
    0.3637   -1.6392   -0.6531 H   0  0  0  0  0  0  0  0  0 10
    0.4703   -1.1343    1.0600 H   0  0  0  0  0  0  0  0  0 11
    3.0344   -1.1403    0.9496 H   0  0  0  0  0  0  0  0  0 12
    3.8403   -0.2085   -0.3034 H   0  0  0  0  0  0  0  0  0 13
    2.9481   -1.6806   -0.7446 H   0  0  0  0  0  0  0  0  0 14
    2.5369    1.6620    0.3752 H   0  0  0  0  0  0  0  0  0 15
   -3.9469   -0.8369    0.4087 H   0  0  0  0  0  0  0  0  0 16
   -3.3773    0.2261   -0.8974 H   0  0  0  0  0  0  0  0  0 17
   -3.2309    0.7366    0.8229 H   0  0  0  0  0  0  0  0  0 18
  1  4  1  0  0  0
  1 15  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
9
3
2
5
11
7
6
4
14
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.4
2 -0.43
3 -0.57
4 0.28
5 0.06
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00003B2A00000001

> <PUBCHEM_MMFF94_ENERGY>
8.0847

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187643669303814323
11062470 55 13262399964138777343
12932764 1 17967806154742002099
14325111 11 18412826919021242291
14390081 3 18343581858747756401
16714656 1 18334860515093774799
21040471 1 18265053715868231814
23552423 10 18041000660856319118
29004967 10 18188214294321595499
3248919 1 16487263183333788471
5084963 1 18187086130903703772
5460574 1 9655576305290606590

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.48
1.09
0.66
0.96
0.2
0
-0.77
-0.19
-0.23
-0.03
-0.06
0.05
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.063

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
