13940
  -OEChem-09292114073D

 26 28  0     1  0  0  0  0  0999 V2000
   -1.8134    2.7582   -0.1991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -2.7585   -0.1978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    0.0000    0.9437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.0007   -1.8970 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.7101    2.4021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -1.7088    2.4028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.0000    0.0101 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2835   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -1.2836   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.0000   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    0.0004    1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.7886   -1.3071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1652   -0.7891   -1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1801    1.1233   -0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1799   -1.1235   -0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2560   -0.0003   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.6695    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.6689    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    1.5033   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -1.5036   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.0988   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -1.0996   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.2327   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    2.5840   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -2.5843   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.2331   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13940

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 -0.65
11 -0.65
14 0.43
15 0.43
16 0.58
19 0.28
2 -0.29
20 0.28
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 1.67
8 -0.46
9 -0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 acceptor
1 11 acceptor
7 12 13 14 15 16 17 18 rings
7 7 8 9 12 13 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000367400000001

> <PUBCHEM_MMFF94_ENERGY>
78.4794

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17749381546859970026
10948715 1 18047475525807933668
12423570 1 12645284563492918845
12491281 212 18188210883917407773
12592029 89 17168696424038839681
13024252 1 15140967265703724541
13132413 78 16989128656120035993
13140716 1 18266741470358737522
13581323 91 18041005054523330511
144361 1 18266714983548604885
14713566 1 18188757418706024007
14817 1 13780571580579605882
15881359 60 18341065024934017913
16945 1 18410570690927359583
20691752 17 17340641479864154199
22344851 341 18052540972014387161
2334 1 17978228592738400022
23419403 2 17770200975963320747
23559900 14 18272367603466921572
2748010 2 18049170968611484127
296302 2 17561078154900707712
5845 1 8892903612463843011

> <PUBCHEM_SHAPE_MULTIPOLES>
403.18
4.56
2.38
2.12
2.26
0
0.92
0
-0.79
-0.97
0.24
-0.13
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.511

> <PUBCHEM_SHAPE_VOLUME>
243.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$