5281220
  -OEChem-05072419553D

 31 33  0     0  0  0  0  0  0999 V2000
    0.4661    0.4893    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -1.8080   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.8182   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    2.9712    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.7420   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.2248    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.5613   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.6477    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.8805    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.6246   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -0.6300   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.4535    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.8494    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -0.7481    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    0.5806   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    1.8079    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -0.3347   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.5143    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.3321   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    0.1526    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    0.5758    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -2.5363    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    2.7912    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.5711   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.5220   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.8396    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518    0.3358    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -2.5354   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    2.7632    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722    1.1846   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065    1.3033    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281220

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.08
12 -0.18
13 -0.15
14 0.03
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
31 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 1 7 8 9 10 rings
6 14 17 18 19 20 21 rings
6 7 8 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
183

> <PUBCHEM_CONFORMER_ID>
005095C400000001

> <PUBCHEM_MMFF94_ENERGY>
61.3143

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834961867453888510
11471102 20 18411981347588140854
11543360 7 15267065899365405384
11595378 159 14706919644602020806
11796584 16 13542474137181466980
12236239 1 17703790289225722835
12403259 415 18114186345181572143
12616971 3 17989209226703020195
12730499 353 18333735697882986571
13140716 1 18337111267378967514
13675066 3 17967537899505778122
14790565 3 17686911918262482692
14848178 96 18199183073997754856
15081414 286 18335707169413218188
15196674 1 18411703222284936059
15375358 24 18113613486986473359
1601671 61 18114185297848291140
1813 80 17484818017026863718
18186145 218 18341059604954263718
19784866 34 18341331192620717032
19862831 5 17203610389171062475
200 152 17917707989943940971
20157964 124 18340207402159969163
20612939 158 18413953884264512804
20645477 56 18040437672854899043
20645477 70 18413392016543078086
21033648 144 18410287051334708717
21033648 29 17603579712727565069
21033650 10 15338300998507890226
21065201 7 16515408439042676771
22122407 14 18199485289825154161
231179 274 18259701198722229234
23402539 116 16988838354901077215
23402655 69 18201437021241671260
23557571 272 16950570939296887415
23559900 14 18342176670440705482
2838139 119 18194114128453082653
335352 9 18411984676794359646
34797466 226 14333124216978013008
474 4 18413392054997005466
5104073 3 18334011730756156834
57724786 102 18335993024897757297
602551 16 16154003433589745771
633830 44 18059310815224750686
8272917 22 18271248226898321382
90127 26 17967533479963350953
9971528 1 17988642957172636018

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.99
2.2
1.08
5.56
0.11
0.11
5.5
0.46
-3.23
0.02
1.88
0.12
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.471

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$