5585
  -OEChem-05112418443D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.8607   -0.9241    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.3797    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -1.5255   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.8216    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.9189    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.4707    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.2660    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -0.5735    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.5777    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.4325    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    1.3247   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    0.1708   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.7550    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.6387   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    2.9271    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.8305   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -0.0869   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.6635   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    2.3354   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -3.1240    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1545   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -3.1557    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.0586   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    3.3618    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    3.3622   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    3.2385    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.6587   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.8485   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -0.6589    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5585

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.17
11 -0.15
12 -0.04
13 0.14
14 -0.14
15 0.14
16 0.71
17 0.18
18 0.15
19 0.15
2 -0.23
23 0.15
3 -0.57
4 0.03
6 0.14
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
5 1 5 6 11 12 rings
6 2 4 8 10 14 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000015D100000001

> <PUBCHEM_MMFF94_ENERGY>
42.0458

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395618590933527
10608611 8 18408882957917309213
10616163 171 18123472949439396726
10967382 1 18410856598484594180
11132069 177 18341041973643917851
11471102 20 18410290311162144996
11680986 33 18263370346243728522
12032990 46 18409170986934563523
12236239 1 17846778508153490733
12251169 10 18410569621881539808
12403259 226 18335696113855895397
12507560 14 18272650125851247500
12715332 25 18202842153920687687
13140716 1 18336822116947318426
13221675 6 18409728452193752786
13380535 21 18193564586595579760
13380535 76 18412262877972203943
13690532 89 18410292467394002538
13862211 1 18338511945849388722
14115302 16 17968389995527257686
14178342 30 17906156705424058688
14251717 144 18411416202795486143
14911166 2 18411145723061718974
15196674 1 18410575063299233093
15442244 35 18411982438393757040
15536298 74 18342737433680526224
16945 1 18338799043190945252
17802600 8 18336261267100860365
17804303 29 18409453548622422212
18186145 218 18341897380942783589
193761 8 18122626325301288774
19591789 44 18410293640157821475
200 152 18130781249058644613
20028762 73 18201714081214600503
20510252 161 18272650108413240720
20645477 70 18411417319481805959
20671657 1 18337398244034613412
21267235 1 18411145705475907943
21501502 16 18196648708037238910
221490 88 18335990868807895930
2334 1 18266741461779345927
23366157 5 18041555970738257940
23402539 116 18272078358060916422
23463225 33 18409730655512001620
23557571 272 13542475245404303203
23558518 356 17682676581832633402
23559900 14 18342736364618771992
2748010 2 18337112357762012069
3286 77 18334857194973291964
335352 9 18338797818893105791
34934 24 18339637958063093368
350125 39 18410015407733882133
5104073 3 18410577314352525681
69090 78 18341046397729426895
7364860 26 18341612663698508424
74978 22 18411140281274760190
8809292 202 18260835903275313515
9709674 26 18339364187788583670
9981440 41 17689428713015015672
9999458 23 18186802486773498846

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.28
2.51
0.6
3.76
0
0
-0.07
-0.01
-1.63
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.992

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$