3767
  -OEChem-06042102313D

 17 17  0     0  0  0  0  0  0999 V2000
    1.8074   -1.4510    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.7510   -0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.2716   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.6185   -0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -0.1299    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -1.2013   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.1419    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.3392    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.9500   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.2884    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -2.2084   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    2.0119    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.7512   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.2585    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.6434   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.8490   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.3490    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3767

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.37
16 0.36
17 0.36
2 -0.42
3 -0.62
4 -0.73
5 0.09
6 -0.15
7 -0.15
8 0.54
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 3 5 6 7 9 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>
3

> <PUBCHEM_CONFORMER_ID>
00000EB700000001

> <PUBCHEM_MMFF94_ENERGY>
26.1081

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.877

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412262869529787020
12932764 1 17561073722257152675
14325111 11 18411138000262173024
14390081 3 18341611533689313584
15775835 57 18410017597913651217
16945 1 18340198691375527153
20871998 184 18059297681352273607
21040471 1 18198901414220697465
23552423 10 18263923250311258083
29004967 10 16081090359365120783
369184 2 15936404554819330705
5084963 1 18127684929276901275

> <PUBCHEM_SHAPE_MULTIPOLES>
184.98
4.33
1.44
0.62
2.29
0.07
-0.01
-0.6
0.34
-0.28
-0.06
0
0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.804

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
