7045
  -OEChem-04242423343D

 16 17  0     0  0  0  0  0  0999 V2000
    1.1940    1.3892   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.3892    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.7035    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.3810   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.6934    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -0.6935   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.4691   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    1.2410    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -1.2411   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.2613   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7045

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
3 0.31
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 9 10 rings
6 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00001B8500000001

> <PUBCHEM_MMFF94_ENERGY>
30.0314

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574015242615597
14325111 11 18410856563945559713
16945 1 18410856559681987591
18185500 45 18339359793920664007
193761 8 15744725193721060807
19973954 147 18410858758684241569
21040471 1 18410856538244171812
23402655 69 18268412561415943669
23552423 10 18260831526719190062
241688 4 18408039598080810737
2748010 2 18410855481618822695
29004967 10 18334299794085799498
369184 2 18410853261242069363
5084963 1 18272088292362333531
528886 8 18411414016382793475

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.47
1.61
0.6
0.2
0
0
0
0
-0.07
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.29

> <PUBCHEM_SHAPE_VOLUME>
104.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$