69029
  -OEChem-04262410493D

 13 13  0     0  0  0  0  0  0999 V2000
    0.0004   -2.3695    1.4717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.3683   -1.4733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.3820    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -1.3833    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.8080    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.8067    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.8524   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.3221   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.4873    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.4880    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.8551   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.8545    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.6238   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69029

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.29
11 0.15
12 0.15
13 0.54
2 -0.29
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.57
8 0.86

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00010DA500000001

> <PUBCHEM_MMFF94_ENERGY>
20.4612

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855455959996421
12423570 1 12813919101096425115
12524768 44 17837772231810420231
13140716 1 18410573942202064456
16945 1 18122060905730973362
193761 8 18410575088958221605
20511035 2 18409176519042305980
20588541 1 18046630284875817168
20645476 183 17822875146471244724
20645477 70 18268140956200258405
20871998 184 18272366417333346014
21501502 16 18410576188475059173
22344851 341 18336820918424245304
2334 1 18410855494488160013
23419403 2 16034269817165173445
23526114 1 18411980264850083565
23552423 10 18333730186948893464
23559900 14 18269277851508169894
241688 4 18410855430063423553
2748010 2 18411982459562645012
5084963 1 18342176665322682155
66348 1 18411417280526452213
68250623 7 18410858762958311234

> <PUBCHEM_SHAPE_MULTIPOLES>
272.88
3.6
3.31
0.98
0
0.45
0
0.77
0
0
0
0
-0.84
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.642

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$