101499440
  -OEChem-10111918523D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.7299    2.7396   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -2.7408   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -2.7413    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.7401    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.0015    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0029    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -0.0007    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0037    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -0.0029    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.0006   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.0014   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -1.2076   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    1.2084   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.2075    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    1.2083    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -1.2065   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.2107   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    1.2096    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313    0.0039   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.0021   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.0033    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -0.0043    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.0007   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -0.0004   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.1379   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904    2.1436   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.1420    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   -2.1363    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.0031   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174    0.0056   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  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  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 22  2  0  0  0  0
 17 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101499440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
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 14 15 18 20 21 rings
6 8 13 16 17 19 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>
060CC23000000001

> <PUBCHEM_MMFF94_ENERGY>
72.5118

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410574002336673056
10616163 171 18340487862818302311
11370993 70 18410573989447087539
11405975 8 18410575110438157787
12107183 9 17689997830023807664
12236239 1 18410573985151451141
12467345 10 18410855455833194501
12670546 56 18410008810552826041
12788726 201 17417535696424133587
13167823 11 18410854364911910567
13533116 47 18411698755640598779
13583140 156 18130784602742242043
13760787 19 18272368689328977470
14289901 80 18410855503077835083
14341114 176 18411142437037398780
15250474 111 18340189865028888743
15788980 27 18409169926019645211
15848702 151 18334294253688770476
17492 89 18411983520462330143
17834072 33 18410292518775244086
17844677 252 18411989048053221344
1813 80 16877949304120159766
18681886 176 18272365404406860002
19141452 34 18260830418755135143
200 152 18272651251063990474
20645477 56 18334294258442744965
20645477 70 18271810073467134262
21033648 29 17202464646283243352
21065198 57 18410574015216222263
21267235 1 18410582785539486115
21709351 56 18411695513193128060
221357 26 18410008823337994761
23402539 116 18412539916954384981
23536379 177 18410856542459920602
23557571 272 18201444661814910989
23559900 14 18411976987800618856
23569914 2 17619854687642377673
23569943 247 17097483203170515098
239999 70 18272939302253297310
300161 21 18410005537687539107
3004659 81 18410013196305590778
34797466 226 18059586822808534900
350125 39 18411138038911487028
351380 180 18409730668391947033
3545911 37 18410856559650540460
3633792 109 18261943078121375207
4073 2 18113623434336862474
4214541 1 18410856546971314917
4340502 62 18413388748194297930
474 4 17604715598027468180
5104073 3 18410855464423129994
5283173 99 18410854317867795601
542803 24 17676490557420673916
59755656 215 18410014308406546182
59755656 520 16805322197656055203
67856867 119 18336547239045843900
7495541 125 17846494885023336369
77779 3 18410856563934756865
8272917 22 18341335509453441078
9709674 26 18411426098110674334
9971528 1 17749111097386205052

> <PUBCHEM_SHAPE_MULTIPOLES>
460.23
12.5
2.61
0.88
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.323

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$