7896
  -OEChem-04262401013D

 16 15  0     1  0  0  0  0  0999 V2000
    1.2637   -1.3081    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.2382    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.0150   -0.3309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3116    0.5298    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.3443   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.8995    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.1135   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.5958    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.5516   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.4288   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.3498    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    0.4854   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.9860    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.9005   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.9336   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    1.1180   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7896

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
15 0.4
16 0.4
2 -0.68
3 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001ED800000004

> <PUBCHEM_MMFF94_ENERGY>
4.7185

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294991479856795367
14390081 3 18131349747540366545
20096714 4 18271243927693748788
21040471 1 18265897037128782358
23552449 11 18042109982268540234
24536 1 17095534971454873005
29004967 10 18040721372023197921
5460574 1 8718835283916498261

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.24
1.03
0.63
1.21
0.23
-0.03
-0.58
0.13
-0.45
0.08
-0.02
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.891

> <PUBCHEM_SHAPE_VOLUME>
75.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$