19787048
  -OEChem-10111918503D

 32 34  0     0  0  0  0  0  0999 V2000
    2.1281   -2.3764   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2789   -2.0808    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.8438   -0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.2565    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    0.1053    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3349    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.0285    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.2183   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.2192    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.1427   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.1436    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.8017    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    1.1977    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.2148   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -0.6698    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    1.7354   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    0.5987   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    1.1237   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369   -1.2888   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975   -0.1195   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.2463   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.2477    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.1139   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.1154    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    2.5023   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    2.1751    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -2.1361   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    2.7320   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577    2.0341   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -2.2568   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4821   -0.1773   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19787048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 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
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 4 5 8 9 10 11 rings
6 6 12 13 16 17 18 rings
6 7 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
012DED2800000001

> <PUBCHEM_MMFF94_ENERGY>
71.2198

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122343481464835354
10595046 47 18411982490065285329
10906281 52 17386306340701320060
11287383 113 18408886256541460625
11315181 36 18412546531409898377
11719270 70 18342452622000068946
11796584 16 18273216383272780999
12107183 9 17692254032653770489
12236239 1 17917713496123643392
12516196 113 18342175578764579857
12596602 18 18130788957939489243
12616971 3 17917983984130860790
12788726 201 17275111591501877651
13167823 11 18412261744543994927
13533116 47 18202282472943663802
13583140 156 18272370927534063091
13760787 19 18201997750760447015
14341114 176 18410015429345452941
14933364 13 18410013238848971325
15048467 5 18411136931226941857
15183329 4 18411419484224502873
15788980 27 18060698399146858789
17349148 13 14996283608905215975
17834072 33 18412544318884347911
17844677 252 18410862040482744157
1813 80 16877947118176809551
18222031 100 16298385772957865941
19141452 34 18113901593451055531
19489759 90 18409167727687596569
200 152 18343864415681627337
20028762 73 18201155460709617062
20645477 70 18410575050831212062
21065198 48 18201162061392803585
21267235 1 18271248219141700086
220451 1 18201443601015628031
22224240 67 18261106418244148664
23402539 116 18408319999853735053
23536379 177 18411138026395960865
23557571 272 17023182669640831695
23559900 14 18410288155547667465
23569914 152 16452863656785287847
23569914 2 17619291746780044313
23569943 247 17315064459721664947
239999 70 18343306942376446302
29717793 49 17703515415439744452
300161 21 18334852810360068231
3004659 81 18410013204684379410
314173 85 16805041813643261461
335352 9 18410298030547587716
34797466 226 18059304243856443557
3545911 37 18411138051849396273
4072396 5 16702302325745781964
4073 2 18041284364926572026
4214541 1 18410855435049603877
42630746 31 18411982464664675254
4325135 7 18410574015221692047
4340502 62 18412826910378794038
465052 167 18272374157175792846
5104073 3 18411983555069313611
542803 24 17894632569154914733
59755656 215 18409735049748861790
67856867 119 18263647423596512549
7495541 125 17846214509916956113
8272917 22 18341334405377749238
9971528 1 17822013124670048853

> <PUBCHEM_SHAPE_MULTIPOLES>
437.78
15.9
1.79
0.9
5.98
0.69
0
0.04
-0.01
-1.77
0
0.2
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.461

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$