188416
  -OEChem-10111918523D

 32 34  0     0  0  0  0  0  0999 V2000
    2.4887    2.6860   -0.5393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.6873    0.5370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1092    0.0020    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039    0.0023   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.0008   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -0.0008   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.0005   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.0008    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -0.2372   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.2356    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.2371   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.2356    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.1845   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.1846    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.7979   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.7970    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    1.1853   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913   -1.1836    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.0014    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.7972   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.7975    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.0005    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -0.4166   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.4151    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -0.3954   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.3938    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.4579   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.4568    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    2.1080   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -2.1055    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -1.4280   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    1.4292    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188416

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 5 6 9 10 11 12 rings
6 7 13 14 17 18 19 rings
6 8 15 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0002E00000000001

> <PUBCHEM_MMFF94_ENERGY>
71.0422

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272369776393507671
10354089 29 18412545414238229964
10411042 1 18047187459291118482
10595046 47 18413670227502541953
10688039 33 17822008684017230572
11045977 3 17677056844790765169
11315181 36 17132116862168313307
11646440 116 16515410655615170517
12107183 9 17621041958599163179
12166972 35 18273497888066499112
12236239 1 18060420214341852614
12403259 415 16732974358133711557
12516196 113 18334012791486399637
12730499 353 17822012008147337362
12788726 201 17560807572077299883
13167823 11 18342737412395801759
13533116 47 18410008797552217683
13760787 19 18273213114438450983
14170010 4 18260829319665461412
14251764 18 18060419110593396803
14251764 46 18410575084663111426
14294032 229 17130170619182099401
14386348 63 16660365865699164667
14849402 71 18337956822054718756
15183329 4 18412261731447953497
15419008 47 17095237025743333085
15788980 27 18202004334813267395
15849732 13 17847061091068532676
17834072 33 18412823599090650247
17844677 252 18334298639357178165
18681886 176 17489300923632773866
19489759 90 17418376891818251099
200 152 18413106156404270976
20511986 3 18130493189427616141
20612939 158 18335423508002559556
20645477 70 18261954055325073506
21033648 29 17313369163257848717
21033650 10 17272605821566338208
21065198 48 18271527485814013771
21267235 1 18411140200182091142
21285901 2 16950843596706051350
21641784 216 17605009043827223972
221357 26 18113614577692428188
22224240 67 18187080676891557906
23402539 116 18342174458184245405
23536379 177 18411418397645067761
23559900 14 18334573593982417104
23569914 152 16308184414891438719
23569943 247 17170386308781151099
249057 3 18410292544613717415
29717793 49 17989212547013453100
300161 21 18343860009361731523
3004659 81 18131635577671573734
335352 9 18335707157208070654
345986 75 18265319630479331080
34797466 226 15985108543479835768
3545911 37 18333732428916521249
3633792 109 18260540092762963359
4073 2 17968663829435499595
4325135 7 18272652346597187973
4340502 62 18408041822879475962
474 4 18262802998428886400
5385378 56 15213573435167905241
542803 24 18059856164286031359
54446538 1 18342740723805232385
5758199 1 18411417337189104842
59755656 215 17676486120888470138
67856867 119 18200591513753479433
7495541 125 17917709153895941721
8272917 22 18410860932354632758

> <PUBCHEM_SHAPE_MULTIPOLES>
460.23
16.99
1.7
1.06
11.05
0
0
-0.01
0.01
-2.27
0
0.65
0
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.469

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$