439238
  -OEChem-09042105363D

 21 20  0     1  0  0  0  0  0999 V2000
    1.5142    0.9823    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    2.3276   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -0.8449   -1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    1.6789    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.7255    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.1011    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.9798   -1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.2715   -0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4641    0.6223    0.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5778   -0.9645    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    1.4746   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -0.5287   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.2126   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.0813   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.4875   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.8661    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -0.8387    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.2129    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    3.1172   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -1.5810   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.8826    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439238

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
18 0.4
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 -0.57
8 0.06
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 4 11 anion
3 3 6 12 anion
3 5 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0006B3C600000001

> <PUBCHEM_MMFF94_ENERGY>
14.9933

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.008

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17036967023606365861
10353120 184 18260555549490606747
12423570 1 14374985102833174701
12524768 44 18127692836190633638
12716758 59 17981325595193174286
16945 1 18194131715372903484
20711978 78 17346594222694699384
20711983 138 18408036334063992707
20711985 344 18262785285988694713
21501502 16 18342737420932930408
23552423 10 18260834838202213852
23559900 14 17982162320075866594
241688 4 18335139790952382001
2748010 2 18338508741977352677
81228 2 18409445852157338625

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.01
2.02
1.19
1.09
0.82
-0.08
-2.33
0.03
-1.11
-0.04
0.13
0.07
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.35

> <PUBCHEM_SHAPE_VOLUME>
132.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$