69359322
  -OEChem-05132404093D

 39 41  0     0  0  0  0  0  0999 V2000
    1.1516    1.2901    1.2634 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.1043   -1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    2.1423   -0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.3217    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -2.7261    0.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.6056   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.5360    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.9501   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.6274   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.9442   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.1930    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.0327    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.3164   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -2.1758   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.0421   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -3.0203    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.0232    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.4747   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.7148   -2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.4560    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    1.1815    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    3.2339    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -0.0602   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    1.3504   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   -1.8951    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.4834   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -3.9926    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.2677   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -0.6960   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -0.2747   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -1.7616   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    2.0062    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    1.5181    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    4.1157   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    3.4482    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    3.0158    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6924    0.2424   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855   -1.1459   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    0.4423   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69359322

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
12
10
13
34
28
5
38
32
27
6
31
37
15
33
11
7
16
14
9
18
23
17
2
8
36
20
22
21
35
19
30
4
25
24
3
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.08
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.14
16 0.16
17 0.19
18 -0.15
19 0.14
2 -0.17
20 -0.15
21 -0.15
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
4 -0.36
5 -0.62
7 0.31
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042256DA00000001

> <PUBCHEM_MMFF94_ENERGY>
96.9062

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.559

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409731759809031881
10646746 165 18410573985657957292
10670039 82 18042417858688872812
11646440 116 18337964488823471857
11725454 13 18060131068158256878
12011746 2 18408319999632059005
12236239 1 16732701679291960756
12403259 415 18412548686618441093
12596602 18 16733551636092822136
12788726 201 16954809762770423146
13140716 1 18045508766352607241
13402501 40 18272085049688879784
13464514 151 18126571119708355932
13878862 14 17323785670395865605
13965767 371 17461997657233976293
14251757 17 18131356276143591232
15042514 8 18116158955379628579
17349148 13 17894630387791609047
1813 80 15936957528460633018
18186145 218 18273222984415390498
19049666 15 18343310266786329246
20645477 70 17203619159889738470
21033648 29 18272079505049728416
21279426 13 18125445211797115566
212916 134 18336253617996195562
21524375 3 18412548712493921759
221357 26 17989208118369758413
22393880 68 18198342853597564237
22956985 138 17315623007159962931
23402539 116 18336258050534469775
23559900 14 18340218461795884254
350125 39 18189617133625056823
351380 180 18343298201590055625
3524813 1 18343577456164016273
469060 322 18262254252523404169
495365 180 17775562053327563798
5104073 3 18117000988408005353
5265222 85 18263096564846246838
57527295 17 17914634769040018414
59755656 215 18409729534705093575
633830 44 18201717344824515045
7226269 152 18202274785215844688
7808743 9 18190747625384831956
84936 182 18124029031481512528
9981440 41 18187082824195897315

> <PUBCHEM_SHAPE_MULTIPOLES>
443.47
10.08
2.74
1.28
0.86
0.31
-0.22
-4.35
-0.78
1.63
0.68
-1.4
-0.04
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.547

> <PUBCHEM_SHAPE_VOLUME>
241.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$