15127899
  -OEChem-10111915023D

 33 34  0     0  0  0  0  0  0999 V2000
    0.2212   -0.6227   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.2592   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.5122    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.8785    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    1.4278    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.5273    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -1.3587   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.7097   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.6808   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.7557   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -1.2002    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.7002   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9194    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -1.5069    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.6147   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -2.4461   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.1791   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -3.1642    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -3.1634   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -3.1639    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -1.8189    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -0.5291   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.8210   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.5047    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    2.7731   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    1.5045   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    3.3471    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    3.2382    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    3.3474   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -0.9420    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -2.4206    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -1.7828   -1.0240 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  8  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15127899

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.14
15 0.14
16 0.15
17 0.15
18 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 7 rings
6 1 2 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00E6D55B00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4584

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571833526173929
10967382 1 18266459999724466918
11132069 177 18339637824507624698
11471102 20 18410288133882666879
11680986 33 18265334082701130250
12032990 46 18339929216706519350
13140716 1 18411424986125244409
13380535 21 18121791778732504200
13380535 76 18267302032801095623
13897977 150 18050846916416442069
14144814 61 18410856568308936546
14325111 11 18410573989552173313
14648413 74 18337954596801931192
14790565 3 17979371763063193704
14911166 2 18265891363403332989
15196674 1 18410855447380468420
15375462 189 17896319117181792290
15442244 35 18411136935257872826
15536298 74 18342738541929755680
16945 1 18266458887275222212
17804303 29 18412548678365869654
17990270 104 18410854391013640520
193761 8 18266458895917930308
19591789 44 16468695386783270768
19973954 147 18338236088757894864
200 152 18060125545146520215
20510252 161 18272370884299794193
20511035 2 18130217263659363332
20559304 39 18337954605439305904
20588541 1 18194404385624271045
21267235 1 18410583876482746035
21501502 16 18411140276642364717
221490 88 18336271244257154491
2334 1 18410856594332071181
23366157 5 18041558165403346628
23402539 116 18198893730635306230
23419403 2 16325603118051409184
23463225 33 18409167697084560332
23552423 10 18191306189675120228
23559900 14 18342175511110693934
25 1 17901656078051428037
2748010 2 18410572847043205077
335352 9 18266459810745925821
350125 39 18410018740939454377
43471831 8 17760642964469861160
45790113 53 18410579513117259107
5104073 3 18411136926551914072
528886 8 18267016163603186971
53812653 166 18268425746068288400
589210 1 18266459995519241856
7364860 26 18269556207774068944
74978 22 18410574011032057244
7832392 63 18339921498433952169
8809292 202 18334862683909912538
9709674 26 18339361984280482758

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.53
2.85
0.62
0.12
0.43
0
-0.78
0
0.14
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.51

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$