3763
  -OEChem-05062413343D

 12 11  0     1  0  0  0  0  0999 V2000
    0.6123    2.2006   -0.2347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0301   -0.7397 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -1.6627   -0.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -0.1099    1.3213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.1659    0.8122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.6718   -1.1259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.1055    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.4569   -0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4906   -0.3365    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.2138   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.2389   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.2268   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
9
7
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.96
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.56
8 0.57
9 1.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000EB300000001

> <PUBCHEM_MMFF94_ENERGY>
9.3627

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17989202616690264337
14390081 3 11169909494177335719
15310529 11 16298385764410258835
18185500 45 18343017791854866335
20653091 64 18187089498074096737
23552423 10 18271522117226096087
23552449 11 18188478181296738585
29004967 10 18335420144942387873

> <PUBCHEM_SHAPE_MULTIPOLES>
165.43
3.5
1.5
0.93
1.82
0.82
-0.07
-0.79
-0.11
-0.66
0.13
0.03
-0.1
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.983

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$