7505
  -OEChem-04162411503D

 13 13  0     0  0  0  0  0  0999 V2000
    3.1346    0.0000    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    2.1484    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -2.1485    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.0001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7505

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.15
11 0.15
12 0.15
13 0.15
2 0.07
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.48
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001D5100000001

> <PUBCHEM_MMFF94_ENERGY>
14.4732

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340758351299603920
14325111 11 18410855421816399456
16714656 1 18410856559666163359
20645464 45 17917416653796100538
20871998 184 18201162173099272823
21040471 1 18266459802208848737
23235685 24 18339357470559751561
23402655 69 18123732181672467221
23552423 10 18115869774972378660
29004967 10 16415484852285175422
369184 2 18412541011653996058
5084963 1 18272369793061433624

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.37
1.36
0.61
2.31
0
0
0
0
-0.6
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.648

> <PUBCHEM_SHAPE_VOLUME>
89.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$