7042
  -OEChem-04262413043D

 14 14  0     0  0  0  0  0  0999 V2000
    2.2457    2.0556   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -2.0552   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    0.6974    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.6974    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.3948    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -1.3949   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    0.6973   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6975   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.4486    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    2.4821    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -2.4823   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.2401   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   -1.2404   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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  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
M  END
> <PUBCHEM_COMPOUND_CID>
7042

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.48
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.56
3 0.07
4 0.07
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
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>
00001B8200000001

> <PUBCHEM_MMFF94_ENERGY>
17.2569

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15448582388815421733
14128692 85 18341896234028188543
161256 15 18408328782581651469
16945 1 18410856559713636103
193761 8 18410575084947915525
20871998 184 17117490312038867828
21040471 1 18122344854551064585
23552423 10 18408325509684722591
241688 4 17978506429888399448
2748010 2 18408603660710109093
5084963 1 18129934564659171387

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.2
2.33
0.6
0.16
0
0
0
0
-1.51
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.691

> <PUBCHEM_SHAPE_VOLUME>
106.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$