7222
  -OEChem-10261500113D

 14 15  0     0  0  0  0  0  0999 V2000
   -1.8133    1.3712   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -1.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.3963   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.6706    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.2216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -2.4825   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    1.1823    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -1.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.4113    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  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 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7222

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.04
4 0.23
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 3 4 9 rings
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>
00001C3600000001

> <PUBCHEM_MMFF94_ENERGY>
15.8672

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.294

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410855507425569221
16945 1 18410575110443438693
18185500 45 18410573942275702698
193761 8 15456212230164505696
19973954 147 18410295808788939989
21040471 1 18410856538281121060
23402655 69 18268412552783876029
23552423 10 18333453140183776270
241688 4 18264208019612060160
2748010 2 18338797801718504596
29004967 10 18334580156734545786
5084963 1 18272654575184002760

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.21
1.64
0.62
0.29
0.1
0
0.07
0
0.01
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.643

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$