38015
  -OEChem-10171906503D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.0903    2.4593   -0.1685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.9679    0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    2.0496    0.1062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    0.3125    2.2828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.3694   -0.6471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.2565   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -0.1040   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.8638   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -1.5350    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.0187    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.0796   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.7076    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -1.6911    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.1657    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.0674   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -0.5698    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    0.1900   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -0.0004    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -0.1740   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -2.6791    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.0844   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829   -0.7107    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.18
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 -0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000947F00000002

> <PUBCHEM_MMFF94_ENERGY>
48.7128

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412542094212893809
11471102 20 16128657449118760688
11725454 13 17128698436913718290
12236239 1 17603868922396835631
12403259 415 17846499252809813008
12500047 106 18342458153521976158
13140716 1 18121791792561957403
13538477 17 18113616806716572784
13581323 91 18335698364434257750
15219456 202 17561081436181745328
15375358 24 17846210059803427033
15375462 189 17531248391422497392
15653759 3 18130788984036190834
15669948 3 18262517112425635382
15775835 57 18186805755359694481
16752209 62 18336543906277673127
16945 1 18410004463913917207
18175812 5 17703791461308689580
18186145 218 17846786191169618459
19049666 15 17845384258025479254
19422 9 17603865628183553467
200 152 16008744753468364471
20279233 1 17775290464595097671
20510252 161 18342184357888645065
20600515 1 18339910601970462969
20645476 183 17676491695719343835
20645477 70 16486700164550088804
212916 134 18340756066371682265
21486144 27 17131828811090224592
21639500 275 15410606030069971770
22112679 90 17894903057657932300
23175994 123 17060072453326653472
23402539 116 18413106164741121796
23419403 2 16976967116929668549
23493267 7 18342742927144067090
23526113 38 17416698942458624526
23557571 272 18272378593539165405
23559900 14 18271533001005644206
23598291 2 17531517699089116250
23598294 1 18334572472985331915
2748010 2 18267882609485221551
350125 39 17689163305484318509
43471831 8 18335136458427493131
474 4 16807585121667528892
495365 180 17202752718408899722
7364860 26 17981888536572946583
77492 1 17603585248402157127
90316 7 18114731664405610829

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
7.93
2.23
1.35
2.82
0.69
-0.37
-2.54
-0.64
-2.63
-0.01
1.97
-0.13
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.413

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$