6775
  -OEChem-04252402103D

 14 14  0     0  0  0  0  0  0999 V2000
    3.1876   -1.6130   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    1.6131    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -2.6664   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.6665    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.0256    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    2.0258   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.6718   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.6716   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    1.4376    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.6684    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    0.6684    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.4193    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.4191   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 13  3  0  0  0  0
  6 14  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6775

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.14
10 0.54
11 0.15
12 0.15
13 0.49
14 0.49
2 -0.14
3 -0.57
4 -0.57
5 -0.56
6 -0.56
7 0.08
8 0.08
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001A7700000001

> <PUBCHEM_MMFF94_ENERGY>
25.221

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050285868959349121
11206711 2 18265901426406238557
12423570 1 12315456471111959675
13140716 1 18410853218450619834
13380535 21 18411428297144096076
13380535 220 18335424560179376292
13380535 76 18196367009775177711
13897977 150 18410853218377071756
16945 1 18410855460444646917
193761 8 18410575084663078917
20510252 161 18127976510386025904
20588541 1 18052820251967501390
21501502 16 18410011039498271878
2334 1 18410855494746363012
23402539 116 18125711542207372566
23463225 33 18408321060415063026
23526114 1 18410857663725953092
23552423 10 18333733511522722846
23559900 14 18198627640975391382
241688 4 18410293579853745098
2748010 2 18411136935358067166
528886 8 18267297634427439578
53812653 8 18192155021299934572
54173680 148 18338237046493767691

> <PUBCHEM_SHAPE_MULTIPOLES>
270.15
4.56
3.04
0.6
0.23
0
0
0
0
-0.38
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.991

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$