7411
  -OEChem-04192400233D

 15 15  0     0  0  0  0  0  0999 V2000
    2.5033   -0.1844   -1.4634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.1869    1.4632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    0.2199    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    1.2919    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -1.0889   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.4732    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    1.0550    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -1.3259   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.2540   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    2.3173    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.9390   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.5463    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.8896    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -2.3450   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.4384   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  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
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7411

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.15
11 0.15
13 0.15
14 0.15
15 0.15
2 -0.29
3 -0.14
4 -0.15
5 -0.15
6 0.72
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001CF300000001

> <PUBCHEM_MMFF94_ENERGY>
18.4366

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272081751206269513
12423570 1 8476042414481687317
12524768 44 18198907100520202413
12716758 59 18271530792674976918
12932741 1 17704073984236295380
12932764 1 17894633664287257156
15310529 11 16732704960588985101
16945 1 18410573981167713701
20645464 45 17917419930587167418
21040471 1 18266741285844085253
23552423 10 17897730005016160469
2748010 2 18122623027151332525
29004967 10 16774080686911809272
369184 2 18339062865588280073
5084963 1 18131081415041917908

> <PUBCHEM_SHAPE_MULTIPOLES>
188.96
3.89
1.29
1.13
0.8
0.03
0
0.13
0
-0.66
0
1.27
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.127

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$