67458
  -OEChem-10091911133D

 31 35  0     0  0  0  0  0  0999 V2000
   -0.3646   -0.1675   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.0075    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.5094   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.3383    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -1.2311    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.8910   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.2350    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.5098   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -1.8850   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.8850   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -1.2630   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    2.3564    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    1.2000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -0.0387   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.4519   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -1.2585    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.0520    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -0.2988    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -2.9440    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -2.9448   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.9396   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    3.0798   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2024   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.3623    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    2.1239   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095   -0.0440   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    2.5192   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -2.3095    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7996    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -0.6077    0.0004 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  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  2  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 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
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
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
4 0.29
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001078200000001

> <PUBCHEM_MMFF94_ENERGY>
77.5577

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410567405388472523
10411042 1 16537077971344879046
10498660 4 18409165485092266884
10608611 8 18411979161360051432
10616163 171 18411703222480394222
10967382 1 18410575080441958144
11132069 177 18411976966383791504
11680986 33 18050564342075842417
12011746 2 18411417302133086373
12236239 1 17821446868266736964
12403259 226 18411412878607265760
12403814 3 17676203572243691341
13132413 78 18411702118715854405
13140716 1 18122914397680056385
13221675 6 18410855455907216434
13583140 156 14333132948926308007
13862211 1 18410851092495003639
14790565 3 18268437828387123513
15196674 1 18410855460133436549
15209294 21 17845669061976469297
15442244 35 18193554463605855906
15536298 74 18342176657122851558
16945 1 18122344571130507431
17492 89 18337390439894939946
17804303 29 18413392055018169184
19591789 44 18411136939458264811
200 152 18060132150674313455
20028762 73 18057608879180528223
20510252 161 18271526407518902657
21029758 11 18342452673301877417
21029758 27 18188217597288816997
21267235 1 18410302418712148395
21421861 104 17898004638094281426
2334 1 18410854369264516867
23366157 5 17970073236366357330
23402539 116 18342449357164982639
23463225 33 18408323289323793532
23557571 272 18272662267845106342
23559900 14 18342174419824834918
238 59 16093155034227517989
2748010 2 18410857625160983239
2871803 45 18408317770121967718
3004659 81 18262246513514387638
335352 9 18338798892687664316
34934 24 18410849992671892663
350125 39 18337956662628582784
4214541 1 18410573963835104064
43471831 8 18262515884096916834
4409770 3 16022528961832720822
474 4 17241334719415289052
5104073 3 18410575076147030810
69090 78 18413668010893313270
7097593 13 17537141559189365018
8809292 202 18334016124465456531
9709674 26 18412550898764222278

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
7.89
2.43
0.62
2.51
0.14
0
0.18
0
-0.52
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.323

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$