50891
  -OEChem-09292105423D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.9686   -0.0164    2.3863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -2.7445   -0.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    2.7445    0.0038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.0146    2.0391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -0.0002    0.1019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    0.0056   -0.9064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.0014   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    0.0028   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.2090   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -1.2069   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -0.0051    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.0116   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -1.2077   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.2082   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.0042    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.0123   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.0001   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.0044   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    2.1506   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -2.1480   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    0.0177   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.0190   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50891

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 17 rings
6 8 11 12 15 16 18 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>
0000C6CB00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1127

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041001730609046532
11132069 177 16298103194707400709
11471102 20 18409728469927399628
12236239 1 17704070694111907727
12403259 415 17676774252806033097
12403814 3 17988649567116826945
12553582 1 18197221335069547086
12670546 56 17775281647022016161
13009979 54 17417255295479753786
13140716 1 18266455598232223882
13544592 145 17676489393621985523
13581323 91 15285634425812521272
13583140 156 18270964656388559057
14386348 63 17675926482101515863
15219456 202 17967532406179315973
15375358 24 17676204697314080384
16945 1 18410854361355005934
1813 80 17914628163702141870
18186145 218 18341897437077999948
19049666 15 17604703357370206588
200 152 18343857810364732965
20279233 1 17748828505338234215
20600515 1 16153989153018704269
20645477 70 18335975372671718422
21065201 7 16298382439963023579
21267235 1 16343705469122705479
22112679 90 17203328909588265192
2255824 54 18343302561599254214
23048698 100 18202282524029343837
23175994 123 18114184111872691436
23402539 116 15936407862097356763
23526113 38 17968650506805318418
23557571 272 17095532819982095921
23559900 14 16732984202462490970
23598291 2 17846791680043032945
4409770 3 15680032188738081366
474 4 18200307874524682448
573450 72 16917345909671242111
602551 16 16153431687722604608
6049 1 17821733801387355924
633830 44 18058465355519100668
69090 78 18040428919532299155
7615 1 17775560931607590745
77492 1 17703790322952335069
8272917 22 18341895160354969190
9981440 41 16479062141141002768

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
9.82
1.83
1.65
2.03
0
-0.71
0
0.4
-3.69
0.05
2.46
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.437

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$