7410
  -OEChem-04262409063D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3824   -1.1634    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -0.0440   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1908   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -1.2233   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.1016   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    1.2462    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.0668    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.1963    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.1344   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -2.1961   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.2073    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -2.0860    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    0.1100    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.7744   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.9650   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    1.7735    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  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
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7410

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 0.09
3 -0.15
4 -0.15
5 0.42
6 -0.15
7 -0.15
8 -0.15
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 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>
2

> <PUBCHEM_CONFORMER_ID>
00001CF200000001

> <PUBCHEM_MMFF94_ENERGY>
23.4732

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266732670028855049
12897270 3 18339363075444515764
12932764 1 17603582985049344144
14325111 11 18410856542628946305
14390081 3 18342455988731767352
16945 1 18266741466158813189
19973954 147 18411421695916440712
20871998 184 18129668645927828751
21040471 1 18338798896977460353
23552423 10 18261112976015897598
2748010 2 18410575080394492061
29004967 10 18262805201556750698
369184 2 18410572890061391257
5084963 1 18272084937950690297

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.67
1.55
0.61
1.07
0.02
0
0.18
0
-0.04
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.082

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$