5281804
  -OEChem-05122419073D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.8638    2.0626   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262    0.7495    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -2.6266   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.8219   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -0.3258    0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.3016   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.4828   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.0433   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.6539   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.2706   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.2986   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    1.3990    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.7222   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.4055    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.9404    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    0.1547    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    0.1854   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -0.0456    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -0.0151   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.1306    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751   -0.3156    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    2.4469    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    2.6226   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.7546    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.2178    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.2726   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.1349    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -0.0796   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -2.7574   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -0.9219    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -0.9203   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    0.1393    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -0.3593   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  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 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281804

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.15
13 -0.07
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
4 -0.57
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 1 6 7 8 9 13 rings
6 10 16 17 18 19 20 rings
6 6 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0050980C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.6504

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846483860918194432
10062212 137 18260828241111633943
11045977 3 18059849601723995408
11315181 36 17846502547413790976
11646440 116 18131079251101100897
11963148 33 18334571378281634635
12011746 2 18412260627994682501
12107183 9 16956734638136610888
12236239 1 17749108885704783468
12390115 104 18057333794898310889
12403259 415 18342444933328094840
12403814 3 17458060443928885733
12788726 201 18261107418244133064
13140716 1 18267020742471088153
13288520 33 18411138038990751253
13533116 47 17458899354252748898
13760787 19 17458346363743164451
13862211 1 18410571808262545015
14386348 63 17917996074991267364
15042514 8 18337674247655654947
15099037 51 18411140251315490837
15196674 1 18338517563824386733
17804303 29 18412825823804737849
1813 80 16950849098696164654
19141452 34 17703788158542227319
19489759 90 17917993867235769433
200 152 16443060587078302388
20028762 73 18058447772102774519
20279233 1 17775008994266736702
20645477 70 16415206620472932700
21033648 29 16916773055317521537
21267235 1 18409173229355872019
21279426 13 18126851486462087893
2297311 6 18343027670517329172
23035841 295 18335420149664629698
23175994 123 17275106145478162345
23402539 116 18343014510447143887
23536379 177 16009026172811064285
23557571 272 18202286862352851776
23559900 14 18343022229189384564
23569943 247 17558003752939463591
26918003 58 16773797008864951498
3004659 81 18187368735915885844
335352 9 18410574007343797245
34797466 226 18060149764794806300
3545911 37 18412545396726181278
4072396 5 18336818719522516635
4340502 62 15123793998116762517
465052 167 17967821560726266147
5104073 3 18267308806033081025
5385378 56 18269002990427725675
542803 24 17530966886602314932
59755656 215 18340209596604057710
67856867 119 18116718602904080596

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
12.96
1.64
0.89
1.63
0.29
-0.01
0.91
-0.26
-1.47
0.02
1.14
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.772

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$