9106
  -OEChem-10201908443D

 38 43  0     0  0  0  0  0  0999 V2000
    0.7154    0.4407   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.4407   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.7715   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -0.7715   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    1.6727   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -0.7421   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.5090   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    0.5089    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.9603   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.9603   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.6906   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    1.6907    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    2.8750   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -1.8965    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -1.8965   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    0.5769    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    0.5770    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.8166    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -1.8165   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -0.5782    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314   -0.5781    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.9342   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -2.9342   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.6495   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.6495    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.8309   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    3.8309    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -2.8949    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -2.8948   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.5404    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630    1.5404    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -2.7252    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -2.7251   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -0.5088    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -0.5088    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  2  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 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
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
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
6 1 2 3 4 11 12 rings
6 1 2 5 6 15 16 rings
6 1 3 5 7 9 13 rings
6 2 4 6 8 10 14 rings
6 7 9 17 19 21 23 rings
6 8 10 18 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0000239200000001

> <PUBCHEM_MMFF94_ENERGY>
93.5221

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339630236276430880
10411042 1 18410575084663364739
10906281 52 18266480787308254730
10967382 1 18410574028101150085
1100329 8 18337953518491054075
11607047 403 15832789019087204795
12011746 2 18409448085271001975
12107183 9 17616530662242958538
12166972 35 17821733831858159788
12236239 1 18410857659151430339
12403259 226 18410568487599256096
12788726 201 18059310819562559248
12838862 33 18338496604199638753
13140716 1 18341051826388968593
13402501 40 18410855460128324206
13544653 18 18334301971755583209
13583140 156 14692288374630739707
138480 1 14879751447807588196
13862211 1 18410571786128513895
14341114 176 18410298016507677187
14787075 74 18260269654950370090
14790565 3 18410863156710095396
15042514 8 18194964045986288320
15196674 1 18410575084663202341
15352361 1 18410575088968641185
15927050 60 17693940004907363004
16087824 20 18265896853200569605
17492 89 18050566541384629387
1813 80 17530962488661650156
18681886 176 18342450491031197450
19141452 34 18131630114441875791
19591789 44 18410572889934953062
200 152 18202281407564511713
20028762 73 18202279242796487527
21236236 1 18341050718556301417
21267235 1 18410581686028014246
21279426 13 18336825286717208677
21682296 61 18200602384474130286
21792934 111 18340192021106999368
221357 26 18408599279927895775
221490 88 18191310575042581331
22182313 1 18265027258722580124
23402539 116 18342452647141716255
23522609 53 18122377698156226596
23559900 14 18410847798386859169
3004659 81 18187083953961926694
3178227 256 18335715961596024939
335352 9 18410573973168701181
34934 24 18339919437350634542
350125 39 18410857659162402088
3680242 22 18335140834697903083
4073 2 18041284373421619555
4214541 1 18410855434669737285
465052 167 18342462568468768710
5104073 3 18413388717780958920
59755656 215 18337108973386273071
6138700 20 18409449155066479362
8863177 126 17824558589253241203
9709674 26 18191307280918891731

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
11.59
2.86
0.62
0
1.02
0
-5.21
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.646

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$