134964487
  -OEChem-12282222353D

 30 34  0     0  0  0  0  0  0999 V2000
   -1.7054    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.1478   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.7908   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    0.7907   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -1.1536    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.1536    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -0.7215    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.7215    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -2.3605    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    2.3605    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    1.4343   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.7055   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    0.7055   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -1.1731   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -1.1727    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    1.1731    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    1.1726   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -3.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    3.3012   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -3.3090    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    3.3090    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.5183   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.5183   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.2353   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    1.2352   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  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 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134964487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -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
4 -0.14
5 0.14
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
68

> <PUBCHEM_CONFORMER_ID>
080B650700000001

> <PUBCHEM_MMFF94_ENERGY>
94.005

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197754714726179746
10411042 1 17834114530018783238
10608611 8 18412823612149696984
10616163 171 18339646745286944086
10693767 8 18129639973211886759
10967382 1 18410856542496869638
11132069 177 18412821399988241128
11578080 2 17316164134748179580
11680986 33 18051126201139154065
12236239 1 17749107790625149574
12403814 3 17603299371321442813
13027679 85 18340768264390357225
13132413 78 18339082725543625429
13140716 1 18410294717819748451
13221675 6 18410292510280417466
13380535 76 18412826863012815118
13583140 156 14261360132436582511
13862211 1 18410851088368906359
14614273 12 18116429246171400949
14790565 3 18339653230751364769
15042514 8 18337674212615532083
15196674 1 18410855464591921167
15209294 21 17845950528384370361
15309172 13 18411428284506867475
15442244 35 18265330612821482546
15536298 74 18342458140805476354
16945 1 18410575089026617990
17804303 29 18413111649788826708
1813 80 16807008720404180098
18186145 218 18341899528547601476
193761 8 17762055432978775587
19591789 44 18338800009358445131
200 152 17918269861543994909
20028762 73 17985833855394000159
20510252 161 18271807882537856824
21029758 11 18342731953560849273
21029758 27 18187937226097563413
21267235 1 18410020952309567562
21501502 16 18411138013537335136
2334 1 18410575123349465571
23402539 116 18342729724214191279
23463225 33 18408604760047676436
23493267 7 17676481714505238657
23559900 14 18342455933582669824
238 59 16165775582587661565
2748010 2 18410857680795110967
335352 9 18266741277127420646
34934 24 18338509845778620906
350125 39 18265900150806381912
43471831 8 18262797346072687538
474 4 17168997853745279628
5104073 3 18410855455843744994
54173680 148 18265335186434242515
69090 78 18413385436415550303
7097593 13 17826778258226635322
8809292 202 18335423495027649210
9709674 26 18341618109516683854

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
6.76
2.56
0.62
2.69
0
0
0
0
-0.79
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.618

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$