5281783
  -OEChem-09042103083D

 29 29  0     0  0  0  0  0  0999 V2000
    4.8907    0.3262   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    0.6225   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.6172    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.5864    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7257    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.5916   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.0272   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.0324    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.2848   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -0.9062    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.0161    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888    0.3728   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.4683    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.6764   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    1.6874    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.5360    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -2.6198   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    2.0704    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0720   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.9565    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.0386   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -0.3400   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -0.0467    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.5218   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526    2.4058    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    2.1172   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    2.0192    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.3443   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    1.7439   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  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
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281783

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
19
11
21
20
2
17
8
13
15
16
6
3
4
9
7
5
22
12
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.28
13 0.71
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
005097F700000001

> <PUBCHEM_MMFF94_ENERGY>
43.0809

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408602561514992295
100836 57 18334017194054698885
11471102 20 18342739598423132190
117890 112 18407759231116030397
12500047 106 18411979195815047147
14252887 29 12613023977637935776
15048467 5 18408885139591806133
15196674 1 18411138051860043202
15501527 16 18410014338713741289
17834072 33 18131345328419653335
18222031 100 13326852231825759098
200 152 17775565342987351147
20281389 69 18113897126933072101
20645477 56 18334011688402302645
20645477 70 18130228146811657838
20871999 31 17988350572894792903
212847 35 18412259519550280840
22289505 5 18272931592232963108
23402539 116 18335977653193428654
23402655 69 18272649047645586287
23559900 14 18340769247906576794
2916195 48 18260265261404587113
293599 30 18410575093253013517
29717793 49 17203334360228610180
300161 21 18411414012277782067
34934 24 18411414016372536139
3545911 37 18411984667676761105
4047638 21 18187086144031393602
4072396 5 18341038654462529282
42 15 8862942788433044123
4214541 1 18410575089638625659
42788 4 18410012143357620969
5104073 3 18334013895366946059
542803 24 17167866365568597575
7495541 125 12685388369547591165
77779 3 18410857663900325131
8272917 22 18272091539410876750

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
12.74
1.67
0.63
9.73
0.05
0
6.88
0.83
-0.31
0.03
0
0
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.22

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$