8671
  -OEChem-04242417173D

 36 40  0     0  0  0  0  0  0999 V2000
    1.2259    0.7043   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.7043   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.7043   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.7043   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3911   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3910   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.7058    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -0.7059   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    0.7058   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.3923   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -1.3924   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    1.3923   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -1.3923   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.3929    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -1.3929    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.3929    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -1.3928    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    0.6956    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -0.6956    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    0.6956    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -0.6956    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4813   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4812   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.4824    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -2.4825   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    2.4823   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -2.4824   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258    2.4808    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -2.4807    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    2.4807   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -2.4807    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    1.2394    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508   -1.2393    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508    1.2393    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0509   -1.2392    0.0048 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 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  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 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  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 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8671

> <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
5 -0.15
6 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
6 1 2 3 4 5 6 rings
6 1 2 7 8 11 12 rings
6 3 4 9 10 13 14 rings
6 7 8 15 16 19 20 rings
6 9 10 17 18 21 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>
000021DF00000001

> <PUBCHEM_MMFF94_ENERGY>
74.6858

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336819897187821848
10595046 47 18411136943694807056
10906281 52 18338537286129574154
10968037 39 18409167718875888495
11315181 36 18202848764291834393
11524674 6 16702301265126659695
11578080 2 16843304951666136602
11719270 70 18271802394018383014
12107183 9 17689997830023814240
12166972 35 18408044034713988188
12236239 1 18410855460128161797
12403259 415 18410844465012559620
12516196 113 18059853978095235752
13288520 33 18412263943809629229
13402501 40 18410573989446418436
13533116 47 13542198151816643004
13862211 1 18410853261105146599
14251764 18 18410855477308030986
14341114 176 18409453587102995945
14790565 3 18410578387493202372
14933364 13 18410858762958038400
15183329 4 18410573972266549320
15196674 1 18410573985151451137
15788980 27 18113903757834692601
15927050 60 17552915539801702932
17844677 252 18411987957110656544
1813 80 17022623065688317708
18681886 176 18341888631993993200
19141452 34 18341330075744915735
19489759 90 16443344261030691957
200 152 18131068234066815929
21130935 74 18272652333364789210
21236236 1 18341613681663851361
21267235 1 18410580582221399686
21279426 13 18338517413315740063
21709351 56 18261105288325164205
21792934 111 18341035334104773408
23402539 116 18343578560133622047
23522609 53 18194713464341014564
23536379 177 18410575076073144528
23559900 14 18341325690757529297
23569943 247 17242442812008162154
239999 70 18343306942629478454
29717793 49 17918279736227657668
3004659 81 18334577928411351492
335352 9 18410855473013064125
34797466 226 17203334446413123748
34934 24 18410852165893988230
350125 39 18411138034638099424
3545911 37 18410856559639802572
4073 2 17968663829926077530
4214541 1 18410856551503717509
4325135 7 18410855468718096725
4340502 62 16515685537537305922
4463277 17 18410575088958046213
5104073 3 18410856563934757809
542803 24 18410291414958093007
59755656 215 18410578357787361582
59755656 520 17386002892693438091
67856867 119 18263647423164002332
7495541 125 17774718757219210216
9996256 80 18412824711619295671

> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
15.6
1.77
0.62
0
0
0
0
-0.02
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.495

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$