5447
  -OEChem-04262408253D

 17 16  0     0  0  0  0  0  0999 V2000
    0.0045   -0.3782    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.7226    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.7182   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.8104   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.8062    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.1016   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    0.1010    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.4228    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    1.4584   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    1.4235   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.4520    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.5203   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    0.8385   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -0.5212    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.8368    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -1.1449    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.3615   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
6
20
16
18
2
26
7
25
8
3
4
14
23
12
21
19
9
24
5
22
10
13
11
15
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
16 0.4
17 0.4
2 -0.68
3 -0.68
4 0.23
5 0.23
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000154700000001

> <PUBCHEM_MMFF94_ENERGY>
6.663

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11743836971484556898
12932741 1 18188196680602932661
14325111 11 18410852165914755936
29004967 10 18060415811525744096
5460574 1 9871750217054609744

> <PUBCHEM_SHAPE_MULTIPOLES>
136.17
5.26
0.94
0.78
0.01
0.06
0
-0.94
0
0
0
0
-0.05
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
224.187

> <PUBCHEM_SHAPE_VOLUME>
94

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$