68253
  -OEChem-05082404453D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.7926   -0.3826   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.4458    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6534   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.8169   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.3945   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    0.8673   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    1.7173   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.2132    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    0.2066   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.9815   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    3.1445   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -3.0503    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.4982    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -2.4395    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    1.8255   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    1.2896    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -0.2376    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    0.0819    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -0.2504   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.2823   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    0.0764   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.3911    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -1.7305   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    3.3438    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    3.3432   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    3.8756   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -3.4175    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -3.4183   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -3.5239    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.4403   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68253

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
11 -0.15
12 -0.15
13 0.14
14 0.14
15 -0.15
17 0.15
18 0.15
2 0.14
25 0.15
26 0.15
33 0.15
5 -0.15
6 -0.15
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 9 10 hydrophobe
5 1 3 4 5 6 rings
7 3 4 7 8 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00010A9D00000001

> <PUBCHEM_MMFF94_ENERGY>
57.608

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261950851368816645
10967382 1 18410575093411379494
10980938 120 18410291415058423722
11132069 177 18410001169964210122
11471102 20 18410288120828959925
11578080 2 17199066021651218273
116883 192 17765427652057270589
12553582 1 18123193402708420639
12654215 9 18261663814129837460
13132413 78 18271534082884196089
13140716 1 18266742578481418816
13380535 76 18336542823576675499
13380536 305 18338524165437099044
13897977 150 18337670944102526607
14144814 61 18413110567325212465
14251717 144 18411975884020494863
14790565 3 18338253651296841572
15219456 202 18187362138661372717
15442244 35 18053105025605650633
15490181 7 17689160432008324434
15490181 8 17835516403306764318
15501101 241 18260552224948400173
16945 1 18410855468733972615
17844478 74 17894916226302007421
18186145 218 18342182218857729557
19049666 15 17968375624708856555
193761 8 17906171750778788320
20201158 50 18335700524718502570
20511035 2 17754182191036932338
20588541 1 18334016103074853438
20606313 2 18410288120902806428
20645476 183 17680722715552787508
20645477 70 18337101281500759559
21501502 16 18195528082339640680
21524375 3 17974566110932303968
21639500 275 18339631352050061949
22289505 5 18263627486447748749
2255824 54 18339365274299063636
23184049 29 17760081822555629874
2334 1 17906171007300975278
23388829 49 18271808986423462457
23402539 116 18272360932955540638
23419403 2 15737040930809876432
23463225 33 18408603664978780480
23598291 2 18060419101618444767
25 1 18335139816695590942
2748010 2 18122619453464216262
3060560 45 18341325677930389982
350125 39 17904772420015559179
528886 8 18339356469900800642
53812653 166 18340486772159677688
54173680 148 17257372943020689378
633830 44 18129961081497541933
7364860 26 18413107281421971270
77492 1 17703790319068869799
81228 2 17617090304928792377
84936 182 17843964977345532209

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.92
2.75
0.83
4.47
0.29
0
-0.14
0.01
-2.37
0
0.81
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.752

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$