7151
  -OEChem-06042102333D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0390    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -1.5070    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.3843    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.1713    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.2404   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    1.1102    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.3913    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.9987   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    0.3199   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.7044   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.2675   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.0017    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.8163   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.5619   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    0.1877   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.1880    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.7209   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7151

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 -0.62
4 0.09
5 -0.15
6 0.16
7 0.63
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 3 4 5 6 8 9 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>
00001BEF00000001

> <PUBCHEM_MMFF94_ENERGY>
27.8426

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338790242655224017
12897270 3 18411981398837448692
12932764 1 17489580182000288146
13380535 76 18410290315710618594
14325111 11 18410575058909196832
14390081 3 18341893004355187200
16945 1 18338516447064168581
19973954 147 18339645538084356292
20871998 184 18129105687453096583
21040471 1 18338797806134778017
23402655 69 18269258103116570437
23552423 10 18261674783339356019
2748010 2 18338238154637144959
29004967 10 18334299811434564699
369184 2 18335137574954744995
5084963 1 18128530466619380627
6333449 129 18341610451346843061

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.59
1.46
0.59
2.39
0.1
0
-0.67
0
-0.21
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.059

> <PUBCHEM_SHAPE_VOLUME>
108.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
