3017054
  -OEChem-10111915023D

 33 34  0     0  0  0  0  0  0999 V2000
    0.6959   -0.3440   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.0207   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -1.3306   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.3587   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -0.9767   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.3654   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.6819   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    2.0074    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -2.8015    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    2.7935    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -2.0337    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.7411   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.6535    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.0833   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    3.0713    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -3.4518    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -3.1182   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -3.1002    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    3.0911    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.5074   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    2.9563   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.5807    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.6663   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.7246   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    0.1722    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.7783    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.5628   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.0678    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    2.4259    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -2.6378   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -2.0687   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -2.6069    0.9364 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  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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>
3017054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 0.14
12 0.14
13 -0.15
14 -0.15
15 0.14
16 0.15
29 0.15
3 -0.14
30 0.15
4 -0.14
5 -0.14
6 -0.14
7 -0.14
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 1 2 7 8 13 14 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>
002E095E00000001

> <PUBCHEM_MMFF94_ENERGY>
76.048

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329992396449333835
10967382 1 18410575058946055141
11132069 177 18413102883438874344
11471102 20 18337948983474873605
11680986 33 18410575076268498650
12382932 28 18339922735268437144
12423570 1 17101454561839108332
13140716 1 18410575089258889419
13380535 76 18411414055290804014
13897977 150 18410853278532805773
14790565 3 17543655457357483801
15442244 35 18338796689443456562
16945 1 18338517413474008199
193761 8 18338798918373071623
19591789 44 16251955235015240080
20510252 161 18199753720173569145
20588541 1 18048879898561919075
21267235 1 18338244880477205262
21501502 16 18410854394986841378
2334 1 18266741457732421895
23402539 116 18127118903974116751
23419403 2 16103514843115747003
23463225 33 18408885139586161011
23552423 10 18334859467111023156
23559900 14 18199196251759337132
238 59 16815696970222115693
2748010 2 18338518650514312311
2897 32 18409167735733991308
335352 9 18194682562382622775
528886 8 18411414033573270665
53812653 166 18342454884867156704
7364860 26 18342737395379137978
8809292 202 18334299759847672770

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.57
3.14
0.62
0.21
0.31
0
-0.1
0
0.24
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.896

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$