5467645
  -OEChem-05032420553D

 52 52  0     1  0  0  0  0  0999 V2000
    2.6296   -0.3743   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.3714   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    2.4217    1.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -2.4254    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236   -1.2463    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226    1.2446    1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -1.6593   -2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    1.6717   -1.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    0.2074   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7866   -0.2088   -0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9910    1.6276   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -1.6288   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.6729   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    0.6722   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    2.5994   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -2.6015   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    2.3922    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.3943    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -0.7948    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.7936    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -1.2550   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    1.2593   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.1401   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -2.1396   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -0.3249    1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011    0.3242    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.6127   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.6135   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.2631   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -0.2643   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    2.0223   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    1.6071    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -2.0228   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -1.6085    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -0.2775   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -1.6915   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    0.2773   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    1.6907   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    2.5246   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    3.6296   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -2.5277   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -3.6315   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    2.3316   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -2.3289   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291    0.7335    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -0.4508    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850   -0.9187    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -0.7340    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    0.4496    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837    0.9186    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.3779    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.3763    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 28  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5467645

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
26
11
15
7
28
24
38
25
10
12
35
33
19
4
31
14
36
9
21
5
22
39
32
6
13
2
27
23
17
30
8
37
18
34
3
16
40
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.28
13 0.06
14 0.06
15 0.06
16 0.06
17 0.49
18 0.49
19 0.45
2 -0.43
20 0.45
21 0.71
22 0.71
23 -0.14
24 -0.14
25 0.06
26 0.06
27 -0.14
28 -0.14
3 -0.57
4 -0.57
43 0.15
44 0.15
5 -0.57
51 0.15
52 0.15
6 -0.57
7 -0.57
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
21

> <PUBCHEM_CONFORMER_ID>
00536DFD00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0876

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17970070148527179396
1100329 8 18410574010921254985
11578080 2 17701247269101961056
11646440 116 18201725028637026496
12035758 1 18410856559639790049
12422481 6 18410856563934756885
12596602 18 15140690180331296847
12633257 1 18410575088958046268
12788726 201 18059028214793308624
13140716 1 18338797930514743363
13402501 40 18410574006626288021
14466204 15 18409720764698509514
15196674 1 18338799034321338749
15238133 3 18334859420410085342
16728300 4 17389360655402618530
20691752 17 17749945686893917903
21403212 168 18341614777291812561
23559900 14 18271817783007530902
3633792 109 18342170039464907405
3680242 22 18336829701864720906
392239 28 18334301959382416939
5104073 3 18338797943399645784
7064713 232 18131070437100228069

> <PUBCHEM_SHAPE_MULTIPOLES>
529.27
13.45
3.12
1.55
0.02
0
-0.27
0
-6.42
-0.01
0.26
0
0
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.335

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$