181294
  -OEChem-12282222023D

 32 35  0     0  0  0  0  0  0999 V2000
    0.5693   -0.6321    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    0.7036    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.4496    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    0.7555    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -0.5910    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    1.6792   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -1.0876   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.2746   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.0901   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -2.8217    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -2.4864   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.8177    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.8804   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    3.1318    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    2.2933   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    1.5251   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    0.1939   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.3818   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -3.4966    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -2.9225   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    2.8520    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.9011   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.8065    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    3.3817   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    3.3809    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -4.4131   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    1.8198   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    2.9186   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    2.9173    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.3375   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.0009   -0.0012 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  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181294

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
31 0.15
32 0.15
6 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 5 rings
6 1 2 6 7 8 9 rings
6 1 3 7 10 11 15 rings
6 4 5 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002C42E00000001

> <PUBCHEM_MMFF94_ENERGY>
79.9117

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17695327567788048720
10411042 1 17690280404982449315
10493431 412 18267869560820701312
10608611 8 18263642875236338013
10967382 1 18410573980988372135
10980938 120 18410012113234840649
11471102 20 18338230449861389831
11578080 2 16663448750612223254
11680986 33 18408612465013621595
116883 192 17476638681165059063
12553582 1 17690566286273371611
13140716 1 18337954467667881016
13380535 76 18337669831679733650
13583140 156 16807268427584203681
138480 1 18122624955391389634
14223421 5 18335988597223733971
14790565 3 18337967765241031468
15042514 8 17832144201176478778
15196674 1 18410856585494216741
15309172 13 18338807817745964169
15442244 35 17980200790466140425
15475509 8 16621544077507683165
15536298 74 18271525312507684302
16945 1 18266458891564914758
193761 8 18338796826793044451
19591789 44 18410579500264226526
20510252 161 17910399711841636929
20645477 70 18335694993459703117
20739085 24 18191330219959781881
20905425 154 18053103917419549500
21267235 1 18123759660203059951
21501502 16 18339922624010555399
21524375 3 18188767382945884504
221490 88 18336836294835010691
2334 1 18410855447253822400
23366157 5 18041564641876275970
23419403 2 17389919207230069246
23463225 33 18265613178218596475
23558518 356 17469316397918467224
23559900 14 18267575806416024562
238 59 17756946148478807349
25 1 18408603656030078389
2748010 2 18410012091786371510
3071541 12 18339646620410788182
3091708 16 9261089121246561274
335352 9 17762055445874298877
352729 6 18050007997444369095
43471831 8 18408882975028385859
5104073 3 18336831892788535993
54173680 148 17689435314189221178
5939293 188 18123183498539540722
6138700 20 18339086974258148966
7364860 26 18339923705920431287
7832392 63 18052537673453143057
81228 2 17187556690286986315
8272917 22 18340773641857924653
84936 182 18202279186739957304

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
5.4
3.75
0.62
2.61
1.14
0
-2.5
0
-2.04
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.607

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$