62758
  -OEChem-10091911183D

 30 32  0     0  0  0  0  0  0999 V2000
    0.3938   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.6361    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    0.6597   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.0418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -1.7354   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.5870   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -1.3176    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -2.9872    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.2523   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    1.8574    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -1.1229    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    0.1626   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    2.9551    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    3.1941   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -2.6950   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.6816   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -2.3605    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -3.7999    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -3.1532    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -3.1532   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173    2.2535   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.5748    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.4654   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.4645    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -1.9781    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    0.3191   -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  4  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 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
M  END
> <PUBCHEM_COMPOUND_CID>
62758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
25 0.15
29 0.15
30 0.15
4 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 5 7 8 rings
6 1 2 4 6 9 10 rings
6 3 5 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000F52600000001

> <PUBCHEM_MMFF94_ENERGY>
69.4443

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257934789484293007
10608611 8 18336824204227557957
10967382 1 18338516442658431494
10980938 120 18410856568235018434
11132069 177 18410567388129287408
11471102 20 18410569583210990493
11578080 2 16808127992501018470
11806522 49 18267581484864066743
12382932 28 18412263908975098361
13140716 1 18410575046040048186
13221675 6 18339361864089697367
13380535 76 18408602590873154571
13897977 150 18410571760458800533
14144814 61 18411138030590623377
14178342 30 17979907225356997512
14251717 144 18411412929983089807
14790565 3 18193572282993293365
15196674 1 18410855468960780453
15219456 202 18408321073226209317
15309172 13 18339370754650732411
15442244 35 18123470471000459426
15536298 74 18343302565603817508
16945 1 18122344575536238020
18186145 218 18412549799146703180
193761 8 17906452130064000388
19591789 44 18194687192309914166
200 152 18130495397536542349
20201158 50 18336827502915240147
20510252 161 18272374204040748433
20645477 70 18341045225456498087
21267235 1 18411146809456602319
21501502 16 18339362959316861929
221490 88 18409176493220261338
22721475 48 18339083666146490859
2334 1 18410575123402219594
23402539 116 18270390707023912286
23463225 33 18408602539470489072
23559900 14 18268140955931005378
2748010 2 18410013247169516886
2871803 45 18409725158206992591
335352 9 18050286972818731117
34934 24 18412255151684611173
43471831 8 18408318887061702898
5104073 3 18410012126489060577
528886 8 18411414042126223520
53812653 166 18270678782980592312
7364860 26 18269837527841767670
8809292 202 18260835864673394331
9709674 26 18339365158514652023

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.74
2.76
0.62
1.32
0.68
0
-0.64
0
-0.86
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.573

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$