7639
  -OEChem-09292112443D

 26 27  0     0  0  0  0  0  0999 V2000
    6.4681    0.0002    0.1453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -0.0001   -0.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    0.0001    1.1147 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.0002   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.0002   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    0.0000    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -1.2081   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.2079   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -1.2081   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.2081   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -1.2079    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    1.2081    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    0.0001   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -1.2080   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    1.2081   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    0.0000   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.8772   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    0.8765   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -2.1563   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.1560   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -2.1569   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    2.1570   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.1584    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.1587    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -2.1569   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    2.1570   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7639

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.33
4 -0.14
5 0.37
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 7 8 9 10 13 rings
6 6 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00001DD700000001

> <PUBCHEM_MMFF94_ENERGY>
37.595

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201707493340468584
10968037 39 18343301474940580791
11315181 36 18409733979748195049
11370993 70 18410294713509450203
11401426 45 18040154019633268218
12107183 9 17690845553636581018
12236239 1 17775287145091656398
12596602 18 13912618168230952292
12815109 37 18410573985156751886
128620 24 16056884619427563608
13167823 11 18411699885090332046
13533116 47 18342172220227034322
13668630 136 17203895170998213503
14123238 8 18202002122636071543
1420 363 13326854448028838252
17834072 33 18412545431312487244
17834072 8 17967531268229156415
17834076 25 18410011039503559622
19489759 90 18411418405881685001
200 152 18131632274709886809
20300324 65 18343302561667656921
20645477 70 18341897333888346398
21150785 3 17632304493111729396
23035841 295 13686296876538833356
23402539 116 18333729134734666589
23402655 69 18410578379240585598
23536379 177 18410011018429604435
23557571 272 18201725015789359201
23559900 14 18339919415295725129
26918003 58 18410575102112084074
29717793 49 18060425698719775340
300161 21 18333445443597159082
3004659 81 18409448072713147626
351380 180 18408604768468981336
3545911 37 18409450288568112617
4073 2 17967820495938685778
4214541 1 18410013221568699953
4325135 7 18060698394667268933
5104073 3 18411141324577313170
5283173 99 18335696088392300077
542803 24 18410295808720231793
59755656 520 16298102107970146163
67856867 119 18337390564532919764
7495541 125 17489021668806002315
77779 3 18410578383203243505
9709674 26 18411711975423588623
9971528 1 17748829622620516924

> <PUBCHEM_SHAPE_MULTIPOLES>
336.86
15.24
1.34
0.83
0.66
0
0.09
0
-2.19
-0.01
0
-0.31
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.106

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$