5284469
  -OEChem-05221310273D

 26 27  0     1  0  0  0  0  0999 V2000
   -0.2918    2.2796   -1.4905 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -2.5509   -0.0119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -1.0343   -2.6041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.3781   -1.7036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.5743    0.6133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.5531    2.8643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.1982    0.7788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.2083   -0.3900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.8933   -0.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1663    0.0729    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -1.0613    0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0260   -0.1922   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    1.2753    0.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6437   -0.0724    1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4604   -1.2421    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.6898    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -0.1045   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -2.3424    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    1.6792    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.0092    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.8748    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    0.0460    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   -0.5729   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.8138   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -2.4182    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -3.2360    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284469

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.14
11 0.43
12 0.58
13 0.29
14 0.29
15 -0.28
16 0.29
17 0.29
18 -0.3
2 -0.29
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0050A27500000001

> <PUBCHEM_MMFF94_ENERGY>
103.6618

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18197793119221335934
10948715 1 17979907534156902753
12423570 1 17185888731200221970
12491281 212 17898039981696488916
13024252 1 12689531337961814232
13132413 78 18124882248446939728
144361 1 18059019504572394239
14817 1 14467757208265186379
15881359 60 17620701350243597729
16945 1 18341337781000367834
20511035 2 17773857732219250067
21524375 3 17844245348663119656
22344851 12 15050628182083308365
229495 10 11882290520896661368
2334 1 18334584507779191439
23419403 2 17556827301050411130
2748010 2 18114733867960541583
528886 8 17899163566362731717

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
3.73
2.75
2.25
2.18
0.44
-0.05
0.14
0.02
-0.25
-0.21
-1.03
-0.21
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.527

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$