38524
  -OEChem-10171907093D

 22 24  0     0  0  0  0  0  0999 V2000
   -3.0842   -2.4092   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.4094   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -0.1040   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.1039    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -1.3769   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.3679   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    0.3680   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.9773    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -1.9702    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    1.9702    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.2636    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.2636    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.6107    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    1.6107    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -3.0205    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    3.0205    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -2.3948    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    2.3947    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 0.18
12 0.18
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.17
6 -0.17
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
6 5 6 7 8 9 10 rings
6 7 10 11 14 15 18 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000967C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.1718

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008814747741884
10616163 171 18412546539156132479
10967382 1 18410573980909270341
11132069 177 18410851062092206856
11471102 20 18410571760701361246
11578080 2 16952236621977060590
12251169 10 18410855442948292646
13140716 1 18338517567934562649
14790565 3 17616824670198599485
15196674 1 18338517421905674240
15442244 35 18194682566598578914
15536298 74 18342457015418562782
16945 1 18338516313804111878
17492 89 18410292518834305762
17802600 8 18409726248938995844
18522853 276 18412262817837218184
19050596 39 18410011060994233394
19591789 44 18124315162408389706
200 152 18131346397655487209
20510252 161 18200031720980562785
20645477 70 18342458127440819279
21267235 1 18410864252010892087
21501502 16 18410575093253013520
221490 88 18409737291563651554
2334 1 18410855507372802055
23402539 116 18409442622051853254
23402655 69 18340763732872728117
23463225 33 18409449150544288484
23557571 272 18131075900441183436
23559900 14 18340199790913990000
2748010 2 18410856568229724303
2871803 45 18334853896707401175
335352 9 18410855451538227631
34934 24 18409161091467401371
350125 39 18410014364061870092
3545911 37 18410856555350103534
4214541 1 18410855434490454177
474 4 17676496093971362636
5104073 3 18338799021436437441
58051976 100 18411419526794296367
58051976 378 18413670205790283358
69090 78 18412260615062450631
7364860 26 18413388739688558016
8809292 202 18334017215672103267
9709674 26 18340773654231636903
9981440 41 17469043714830015184

> <PUBCHEM_SHAPE_MULTIPOLES>
366.17
9.44
2.4
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.529

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$