91469
  -OEChem-04262422493D

 32 34  0     1  0  0  0  0  0999 V2000
    1.4328    1.7860    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    0.1418    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -0.4123    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    0.3529   -0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3065   -0.9213   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.4948    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.6256   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.1485   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.6888    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.6788   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    0.2981   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.1895    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.9454    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -1.4210   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.1095    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.1092   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -0.3784    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -0.2289    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.6104   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -1.3437    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.6818   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    2.4130    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.2832    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -2.7068   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    0.5612   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.3065    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    1.9679    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -2.2526   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    0.2286   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.6405    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -0.7022   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5024   -0.2692   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91469

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.08
2 -0.53
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
4 0.14
5 0.14
6 0.28
7 -0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001654D00000001

> <PUBCHEM_MMFF94_ENERGY>
53.8663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040990804898392248
11287383 113 17385446539803936564
11471102 20 18411136944185404476
11796584 16 16877938305014941394
12107183 9 17053604911046872411
12236239 1 17489870444838620163
12596602 18 17060334171174383603
13533116 47 17418094273900861087
13760787 5 18272086114829966164
13862211 1 18412822465667917390
14251764 18 18272657831824488537
14252887 29 18059581252415195934
14386348 63 18113057138334541019
14573314 32 17748822986563605047
15048467 5 15626501718427004232
15196674 1 18340206272172217520
15375462 189 17988922262615667568
15961568 22 16009600208201912436
17834072 33 17917709127751519791
17844677 252 17967256390317431805
1813 80 18129678425536687396
18785283 64 18044378459609618924
19141452 34 18334581278433582187
19489759 90 16443062790063994951
200 152 18272649035040207193
20279233 1 17894917321175867531
20645477 70 18336826394819355326
21033648 29 18188755219772919957
21033650 10 15214428794794401430
21267235 1 18341900658540868174
21641784 216 18189071840805059900
22094290 60 16877661240879738445
2297311 6 17095527279637873061
23175994 123 18333735723684419277
23402539 116 13830126183523927905
23557571 272 17168140118004446797
23559900 14 17458062672578925604
26918003 58 18335141998602261603
2871803 45 18261674779561126130
300161 21 17346591963304381959
33824 294 18408321060642429634
34797466 226 16805617961825656390
3545911 37 18410856581252055446
465052 167 18342745121434875807
474 4 17558531759070086928
5104073 3 18268986484730815856
542803 24 17060620001237109779
7495541 125 17676776464745728644

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
11.78
1.33
0.95
2.23
0.06
0.04
-1.87
-0.17
-1.28
-0.06
1.1
0.01
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.893

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$