64950
  -OEChem-06042102353D

 18 18  0     0  0  0  0  0  0999 V2000
    1.7932   -1.4754    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.7247   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    1.3694    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.1540    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -0.3638    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.2112   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.1058    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.9797   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    0.6671   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.3170   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.2204   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    1.9803    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.5894   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.7883   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.6578    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.3831   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -0.0683    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.5503   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64950

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.16
11 0.15
12 0.15
13 0.37
14 0.15
18 0.15
2 -0.73
3 -0.62
4 0.09
5 0.54
6 -0.15
7 0.16
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 3 4 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000FDB600000001

> <PUBCHEM_MMFF94_ENERGY>
23.2459

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412544348790876500
12932764 1 17632850945135527522
13024252 1 17967252035409996999
14325111 11 18411419488234522900
14390081 3 18413387652782153376
15775835 57 18410017606514115824
16945 1 18339917220683195297
20871998 184 18059298785153613415
21040471 1 18199182889207938139
23552423 10 18336262323615608699
29004967 10 16008750186543919607
369184 2 15936403459602644233
5084963 1 18127684933582437555
7364860 26 18270679749775631486

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.72
1.42
0.63
2.76
0.08
0.01
-0.75
0.43
-0.27
-0.08
0.02
0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.658

> <PUBCHEM_SHAPE_VOLUME>
109.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
