5281801
  -OEChem-04252402043D

 31 33  0     0  0  0  0  0  0999 V2000
    1.4443    2.0371   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -2.6686   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.8279   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.6573    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.1402    2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939   -0.2463   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -0.3344   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.4839   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.0048    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.6659   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    0.2922   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -1.3454    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.7155   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.3409    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.1650    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.2370   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.0066    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.3335    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.0162    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    0.0555   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -0.0711   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    2.6241   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    2.3844    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    0.2052    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    0.3333   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -1.7933    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.0147   -2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -2.7857   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063   -0.1610    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.2589    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681   -0.2588   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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>
5281801

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.03
12 0.08
13 -0.07
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
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 -0.01
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 13 rings
6 11 15 16 19 20 21 rings
6 7 9 12 14 17 18 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>
120

> <PUBCHEM_CONFORMER_ID>
0050980900000001

> <PUBCHEM_MMFF94_ENERGY>
64.4087

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17895467142390555432
11287383 113 16877946061636161020
11471102 20 18410290315952919468
11796584 16 16443060573792364266
12107183 9 17410507480734282259
12236239 1 17704071794103583341
12596602 18 17418371432561455219
12670546 56 17632855326139462721
13140716 1 18194963165824064968
13544653 18 18334860485029075253
13583140 156 16878206641470161518
13862211 1 18411132511985169142
14386348 63 17894351073046057507
15196674 1 18339077078015013388
15788980 27 17530683229613419275
15961568 22 15792021146400039396
1813 80 18272102560412957572
18785283 64 17897174734702206684
19489759 90 16008744701949888397
200 152 18343577439463837533
20279233 1 17822013103279354603
20645477 70 18336820901276414190
21033648 29 18115289155429160429
21065198 48 17846221008033585379
21065201 7 16371001875931938241
21267235 1 18340208497403302278
21623969 137 18334581256220059690
21641784 216 18115041718543375860
22224240 67 18342449383799774368
23175994 123 18186522111862700293
23402539 116 15913327991854022272
23536379 177 15913614965000463740
23557571 272 17240475880147559637
23559900 14 16878220844937896834
23569943 247 17772485495086742502
26918003 58 18259704510331931705
335352 9 18411701020164082204
33824 294 18408319965436110730
34797466 226 16370736915141677190
42630746 31 18341894091324772126
4340502 62 16950278512385531338
474 4 17772457139226935304
5104073 3 18264765463865892424
542803 24 17275105032954745737
7495541 125 17095529534221689076
77492 1 17704352178195615077

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.74
1.65
1.08
2.77
0.41
0.15
0.33
1.09
-2.01
-0.05
1.83
0
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.834

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$