5481415
  -OEChem-04182411163D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.6089   -1.7184    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.7123    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.4275    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    1.4301    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.0823    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.0925    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.6514   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.6491   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.5490    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.5493    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    0.7683   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.7614   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    1.6365   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.6370   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -0.6244    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    0.6201    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    1.4872   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -1.4919   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    0.3445   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.3512   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.6270   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.6181   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    2.5053   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -2.5045   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.9083    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.9178    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    2.2262   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -2.2331   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    0.2948   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -0.3049   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -2.2737    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    2.2699    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5481415

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
21
2
32
24
22
7
25
4
33
5
23
3
6
28
26
17
9
18
27
12
20
13
19
29
31
14
16
15
10
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.54
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 0.09
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
7 0.01
8 0.01
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
93

> <PUBCHEM_CONFORMER_ID>
0053A3C700000001

> <PUBCHEM_MMFF94_ENERGY>
44.7709

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337944701798778680
10638233 991 16200428108775535056
10835480 77 18412820278954953505
10912923 1 15482665784186240429
11287383 113 18410856559877172916
12403259 415 18410576175590053344
12616971 3 16128656362085846657
12730499 353 18343867727913958086
13402501 40 18410573985151451182
13533116 47 16343707595659375614
13760787 5 17132395007922889964
1420 363 18410859854059183663
14341114 176 18272375277887716252
14386348 63 18410577283691615722
14573314 32 18335984190075527044
15242439 84 18410012100355194148
15788980 27 18343862208115877614
15961568 22 17749675194397361372
16079462 125 18337379491864403676
17844677 252 18272376342950266168
19489759 90 17749108881335865685
200 152 17489868206965538753
20645477 70 17988646246933072822
21033648 29 18271792515255790857
21623969 137 17988648492757915382
220451 1 17676209026720158323
22061861 79 18202004296095395030
221357 26 18201715115889741928
2297311 6 18260835882417473485
2303208 19 18411149021217086295
23081809 10 16056879117611276799
23402539 116 17748825211456897687
23557571 272 18261114049615394581
23559900 14 18408880742035892377
239999 70 18412829062843231246
29717793 49 16845576375153592380
300161 21 17530958056133743031
3411729 13 17314238950465996060
34797466 226 18336281105918655180
3545911 37 18408604742709610244
4073 2 18261116283019474539
4214541 1 18334014969514795221
5104073 3 18338797810260941056
5283173 99 18335700477616624933
542803 24 15626224619336243557

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
16.96
1.7
0.95
0
0
-0.05
0.01
-0.44
0
0.05
0
0
2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.623

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$