9117
  -OEChem-09292111303D

 34 39  0     0  0  0  0  0  0999 V2000
    0.7059    0.8706    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -0.3533    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.5896   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.5896    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.1020    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    2.1018   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.3227   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    3.3066    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    3.3064   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    2.1025    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    2.1023   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -2.7680   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.7681    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    0.9036    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.9035   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.5171   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.5173    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -2.7341   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -2.7343    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    4.2609    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    4.2607   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    3.0376    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    3.0374   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -3.7530   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -3.7530    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.9402    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    0.9400   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.5120   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -1.5123    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -3.6620   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -3.6622    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  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 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9117

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000239D00000001

> <PUBCHEM_MMFF94_ENERGY>
85.7989

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17835492975115825402
10411042 1 18410575088964262887
10616163 171 18411140281027028798
10693767 8 17767935694785325703
10863032 1 18412544309988620629
10967382 1 18410575110448752421
1100329 8 18194119620744816241
11578080 2 17345732201294080155
12553582 1 18410858758663324462
13140716 1 18410855425794817058
138480 1 14952091620686123075
14178342 30 18340194289082054584
14223421 5 18410854399281815186
14790565 3 18338537286130470596
15196674 1 18410856559639828559
15442244 35 18410572842896229578
16945 1 18410856563934756870
193761 8 18410855460128246247
19591789 44 18410578383198053187
19930381 70 17833829748117162611
20028762 73 17192358236154828414
20510252 161 17766554655844619744
20739085 24 17540555929751466265
20775438 99 17549769708443918671
20905425 154 18341619251713740358
21267235 1 18410583880756718243
221490 88 18408892849295544258
23184049 29 18410856512643244670
2334 1 18122626312389857228
23559900 14 18340762664000929640
238 59 17401155404174690279
2748010 2 18194680603592763756
335352 9 18266458702649664183
34934 24 18410848863058401642
350125 39 18410017627978110459
352729 6 18123188991876539375
484989 97 18190457169863458317
7364860 26 18267304424660062034
7832392 63 18411699867889227459
9709674 26 18341333292812797766

> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
5.81
4.39
0.62
0
0.63
0
-1.7
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.494

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$