2781043
  -OEChem-06042102433D

 17 16  0     1  0  0  0  0  0999 V2000
    0.4685   -1.7007    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -1.3258   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    1.0682   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    1.9589   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.2407    0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.8352   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2406   -0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8555    0.1888    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6456    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.4620   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.3138   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -0.3118    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.7819    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -2.1139    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.9583   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.5255   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.5245    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2781043

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
14 0.4
15 0.4
16 0.4
17 0.5
2 -0.68
3 -0.68
4 -0.65
5 -0.57
6 0.28
7 0.34
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
002A6F7300000002

> <PUBCHEM_MMFF94_ENERGY>
10.5556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.748

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18131074860906097485
18185500 45 18267846406572399998
20096714 4 18270114591823495404
21040471 1 17987791904411471656
21922407 69 18262499425649973370
241688 4 18127395968014152593
24536 1 17823124627835699024
29004967 10 16950284005121168701
5084963 1 18270405983842756464

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
2.45
1.63
0.99
0.63
0.1
-0.02
0.74
0.21
-0.1
-0.03
-0.15
-0.29
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.452

> <PUBCHEM_SHAPE_VOLUME>
96

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
