56338560
  -OEChem-04262417443D

 47 49  0     0  0  0  0  0  0999 V2000
   -1.8419   -2.4732   -1.4214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    2.9710   -0.0614 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    2.3024    1.9434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    3.5133    0.8160 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    2.1440   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.0063   -2.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.7420    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.2725    0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -5.7796    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.5482    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -1.0531   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.6448    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.9001   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -2.2991   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    1.2459    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.6213    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.3307   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.1971    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.9418   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -1.0753    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -2.9854    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -3.2589    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -0.4309   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.7250   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    2.4822    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    2.2185   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    3.6722   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -4.6697    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.8440   -2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    1.5169    3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.0293    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3784   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.6174    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -3.7806    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -0.8320   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    1.2064   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    1.6808   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    1.7603   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    4.2261   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    4.1479    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925    3.7664   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.2534   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.6323   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    2.3101   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    2.3749    2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.9010    3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    1.8860    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 28  3  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56338560

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.23
11 0.04
12 0.03
13 0.08
14 0.33
15 -0.14
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.34
20 -0.15
21 -0.18
22 0.11
23 -0.15
24 -0.15
25 1.16
26 0.28
28 0.49
29 0.28
3 -0.34
30 0.28
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.36
6 -0.36
7 -0.36
8 -0.57
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 1 8 10 11 14 rings
6 10 11 15 16 23 24 rings
6 12 13 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
035BA88000000001

> <PUBCHEM_MMFF94_ENERGY>
99.8075

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18410575089069127835
11135609 201 18340498875230110969
11477941 20 17119455135318525780
11640471 11 18411127048132965823
12107183 9 18261940917753039682
12422481 6 17825649072120794888
12633257 1 18115569518404609944
12788726 201 18122618624784331615
13583140 156 16299499668289054862
13590594 115 17401488147981060995
13965767 371 18118662371309099138
14251764 75 18341343218682789353
14347329 18 18341051925711410088
14849402 71 18264772056393167530
15163728 17 18413112783575874862
17980427 23 17411585062185957751
19311894 1 17828514640363071708
20739085 24 17968668098812086636
21033650 10 17988364878966352394
22149856 69 18411707565831859259
235170 7 16200144443513046685
23559900 14 17130426783362158831
3380486 145 17183304380585902362
469060 322 18266472077969374915
474 4 18263361408891909319
5951187 136 16987436391560987489
6034566 193 18335144236512695005
6328613 192 18336541703692225152
7064713 232 18337656590533001872
7808743 9 18266465497699564784
9849439 229 18411695500081723441
9981440 41 18338503193186133739

> <PUBCHEM_SHAPE_MULTIPOLES>
571.84
10.52
5.66
2.07
1.23
5.29
-0.36
-14.47
-0.7
-2.9
-0.99
1.41
-1.29
-2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.094

> <PUBCHEM_SHAPE_VOLUME>
323.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$