6979
  -OEChem-10091910533D

 16 16  0     0  0  0  0  0  0999 V2000
    3.3439   -1.3346    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -2.1052   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.1513    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -0.8525   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5515    2.0008    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -0.2038    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.1876   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.9843    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    1.7986   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -0.3733    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.0181   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.0711    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.8818   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.5079   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    3.0074   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.6100   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6979

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.52
3 -0.52
4 0.91
5 -0.9
6 0.13
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001B4300000001

> <PUBCHEM_MMFF94_ENERGY>
44.8386

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11785732268586104732
14128692 85 18409736166345211718
16945 1 18410575097637742532
18185500 45 18052820530997788463
193761 8 18410856585663249156
20871998 184 18129095632918494566
21040471 1 18050286964360950720
21501502 16 18411423899382428092
23552423 10 18261114135704338988
23559900 14 18126001556534434262
241688 4 18336264561509705104
2748010 2 18266457800664437631
29004967 10 18192995047951258536
5084963 1 18273496758331155826

> <PUBCHEM_SHAPE_MULTIPOLES>
206.54
3.89
2.13
0.59
1.21
0.21
0
-1.53
0
-0.5
0
0.09
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.187

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$