160539
  -OEChem-10091911153D

 28 31  0     0  0  0  0  0  0999 V2000
   -0.0095   -0.9932    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.1280    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -2.4210    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.2955   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.4850    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.2621    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.9306    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.7875    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.1103   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    1.9804    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.3143    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    1.2925   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    1.4573   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -0.7650   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.6164   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.9516   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -2.9517    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.7609    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.7602   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    2.8678   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -0.6269   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    3.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -2.3973    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    1.8578   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    2.5337   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -1.4168   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    1.0419   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160539

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -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
3 0.14
4 0.14
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 5 rings
6 1 2 6 7 8 9 rings
6 2 5 7 10 11 13 rings
6 6 8 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0002731B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0611

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16176790031356731750
10608611 8 18340766035154618120
10616163 171 18339365287521679686
10967382 1 18338797810266228006
11132069 177 18411975862719640720
11578080 2 16914523626626548563
12382932 28 18412826923353029138
12553582 1 17618226542843716870
12730499 353 17827911829325019613
13140716 1 18410575058893301570
13221675 6 18409448093919036674
13380535 76 18412824655431182559
13583140 156 16877935027775636625
14144814 61 18410011026776945912
14790565 3 18267879289038255889
15196674 1 18410856551049900452
15309172 13 18339088094537432633
15442244 35 18337669711816366234
15536298 74 18342738507712377104
15775835 57 18334861580155902416
16945 1 18194682789704672165
17804303 29 18412548691277138820
1813 80 16807006525617830642
18186145 218 18269277871996348188
193761 8 18050287264924148485
19591789 44 18337956675487221371
20510252 161 18272371945035559361
20645476 183 17896341227483553902
21267235 1 18410302423123173218
21501502 16 18338234972250968812
2334 1 18410856568229795625
23402539 116 18342727512068533573
23463225 33 18335983090838264084
23559900 14 18343301436676245646
238 59 16309886389886578837
2748010 2 18410577262258996885
335352 9 18194401091590168094
34934 24 18409440410475654272
43471831 8 18262798450032224435
474 4 17024320823775431836
5104073 3 18410292519118207872
528886 8 18411131416082453281
53812653 166 18342453742479670000
54173680 148 18265335186581929067
69090 78 18412822478109382863
7364860 26 18052820238961585591
81228 2 18119801663002689033
8809292 202 18335987544677340570
9709674 26 18342179977085508142

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6
2.44
0.62
2.31
0.55
0
-0.84
0
-0.91
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.016

> <PUBCHEM_SHAPE_VOLUME>
154

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$