5280457
  -OEChem-04262416293D

 28 29  0     0  0  0  0  0  0999 V2000
    4.4492   -2.1187    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.5288   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.2562   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.1979    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -0.5031   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    1.0336   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.3188    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    0.4373    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.0851    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.2673   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    0.2079    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.9315   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    1.0972    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -1.1616   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.8672    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.2622   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -1.5405   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    1.8801   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.3277    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    1.4634    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    0.3830    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.6478   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.9824    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -2.0381   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    1.5673    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136   -0.4407   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -2.9398    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    2.5064   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280457

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
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 0.15
26 0.15
27 0.45
28 0.45
3 0.03
4 0.03
5 -0.18
6 -0.15
7 -0.15
8 -0.18
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 3 6 7 9 10 11 rings
6 4 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
005092C900000002

> <PUBCHEM_MMFF94_ENERGY>
47.543

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341331197110954013
10616163 171 18200875179464432159
10912923 1 18201722868637449057
10937287 8 17249787902059310892
11471102 20 18334295366501979348
12107183 9 17836933291337183033
12236239 1 18130788962466343790
12616971 3 18413672396524290907
12616999 72 17131563807450439308
12916754 54 18408601453133842215
13167823 11 18412261735822223959
13760787 5 18412259545683938535
14528608 73 18340208599686036540
15196674 1 18411700993592457253
17834072 33 18412544336106434727
17844677 252 18335709321233556917
18186145 218 17603584127516004275
19026448 5 18343302574088198605
19050596 39 18343582932405132315
19422 9 18342738520301918903
200 152 18342454842228518523
20279233 1 16370723742619106089
20281475 54 18342730845353707527
20612939 158 18334297574020380100
20645477 70 18408040693440129670
21065198 48 18413673513152529797
21267235 1 18412271618278188999
21709351 56 18339073796269460135
2255824 54 18334859411725146474
22646028 1 18341891883548031979
23048698 100 18410577283849968913
23402539 116 18130780132409326269
23402655 69 18341614836482163092
23557571 272 16414927326960196328
23559900 14 18411416215743971050
29717793 49 18202280278040880319
300161 21 18343295977050229825
3545911 37 18334580182467497605
42 15 18411700954705746959
4214541 1 18340486677807670473
474 4 18043251438584209388
5104073 3 18413672422204470259
522135 26 18334577936684827030
5281201 14 17894909607467332404
542803 24 18335140895149120049
573450 72 18130784538824245315
602551 16 15912750804073310079
633830 44 17894630348872925177
67856867 119 18342169012107757056
7495541 125 17703784860023083731
77779 3 18411702093051279055
90127 26 17603586305396999053
9709674 26 18412833468920864975
9971528 1 17894631461132571508
9981440 41 17545313537539296528

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.62
1.79
0.73
5
0.27
0
-0.58
-0.38
-1.98
0.04
0.27
0
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.427

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$