16704
  -OEChem-04252412273D

 19 20  0     1  0  0  0  0  0999 V2000
    3.4331    0.1178    0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.9488    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.1997   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -0.3431   -0.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2712    0.0957   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8235    1.0985   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.1950   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.8692    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -0.6537    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.9032   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.4251   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.5355   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.7795    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.0190   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -1.0056    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -0.7013    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -1.9466    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.7236    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.5003    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
39
9
31
40
30
24
7
47
20
5
26
29
45
8
16
46
1
41
38
4
34
18
43
12
15
36
37
32
3
33
44
21
28
35
27
42
13
19
14
17
11
2
22
25
23
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 0.1
11 0.1
12 0.1
13 0.1
14 0.1
15 0.1
2 -0.3
3 -0.56
4 -0.05
5 -0.05
6 -0.05
7 -0.05
8 0.38
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000414000000006

> <PUBCHEM_MMFF94_ENERGY>
16.9299

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936414442023852871
11062470 55 11239998962095550355
12162725 195 18411139138423309672
12932764 1 17240757389352061174
14325111 11 18411982451125704103
14390081 3 18413108359553721121
170605 34 18409167714322685642
177051 138 12396303659749426465
190213 19 18272932717429589477
20281407 28 8862944974202093759
21293036 1 15769773576114297939
22485316 2 8646771071080701092
3248919 1 18412822486446350239

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.76
0.98
0.7
1.2
0.1
0.01
1.34
-0.32
-0.25
-0.03
-0.04
0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.924

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$