57503811
  -OEChem-05042421133D

 24 26  0     1  0  0  0  0  0999 V2000
   -3.0283   -0.7100    0.2065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8547    1.9105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.6293    2.8045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    2.0834   -1.2221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0598   -2.7196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.5355    0.4192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -2.8497   -0.0625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -2.9719   -0.7932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    0.9205    0.8568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3452    1.4608   -0.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5966   -0.2252    0.6376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2954   -0.2777    0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7883    0.4407    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.7822   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.1417   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.3942   -0.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9220   -1.4816    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -1.5284   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.6970    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    2.5512   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.4701    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.5142   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.0627   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.3364   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57503811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 0.14
12 0.43
13 0.58
14 0.58
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 11 15 16 rings
8 9 10 11 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
036D704300000001

> <PUBCHEM_MMFF94_ENERGY>
75.1352

> <PUBCHEM_FEATURE_SELFOVERLAP>
11.021

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18340486660379777581
10948715 1 18116135710525713229
12423570 1 12737796268957479169
13024252 1 15141226793561271192
13140716 1 17977387457800747963
13898156 1 16986587542565957736
141345 1 13221458471809876591
144361 1 18041282152907260929
14614273 12 18336542815160476358
14817 1 12505788036938829053
15881359 60 17895765104717515008
16945 1 18262230144296276207
20511035 2 17896895256916228902
22344851 262 18190181380637444059
22344851 341 17677880241339372257
2334 1 18337671914670365446
23419403 2 17608670313623995740
23559900 14 16883016782232253442
2748010 2 18189332368634585630
528886 8 18118674650425204815
5845 1 12532481550635925525
81228 2 17339599237098310994

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
3.71
2.79
2.22
1.93
1.82
-0.34
-1.2
0.01
0.12
0.35
-1.18
-0.5
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.105

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$