7673
  -OEChem-05112402473D

 14 14  0     0  0  0  0  0  0999 V2000
    3.3701   -0.0003    1.0408 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.0005   -0.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.0002   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.2081   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -1.2079   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.2078    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.2081    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.0003    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.0001   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.1558   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.1554   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    2.1482    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -2.1488    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.0005    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7673

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.27
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.48
3 0.18
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001DF900000001

> <PUBCHEM_MMFF94_ENERGY>
21.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342742952507656401
13024252 1 14273732924062145413
14390081 3 17346881122009318296
15310529 11 16371017342072215605
16945 1 18410586084369710207
20645464 45 17918275337848921318
20653085 51 14548475578027516505
20871998 184 18201161069340189479
21040471 1 18194138329849269413
23552423 10 17681848627964840573
2748010 2 18049177566013475461
29004967 10 16845304816633752367
369184 2 18412538812509414722
5084963 1 18199207116854723878

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.38
1.27
0.91
3.35
0
-0.05
0
-1.6
-0.77
-0.01
0.41
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.631

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$