5281417
  -OEChem-06042102443D

 40 42  0     1  0  0  0  0  0999 V2000
    1.7534   -0.4945    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.5963    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.0068   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -1.8465   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    2.4628   -1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.1718    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.2182    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.4774    2.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609   -1.0307   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.4136   -0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0958   -0.9011    0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0663    1.3756   -0.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6733   -1.4649   -0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7045    0.6814   -0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5422   -2.7146    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    1.1490    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.7524   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.0911    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.2924   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.2400    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.6338    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -0.1338   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -0.5662   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.6305   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    0.2346   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -0.7342    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.8064    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.7288   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.4187   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -3.5178    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -2.5012    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.3668   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.0065   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    2.1005   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.4475    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.8176   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    0.5819    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.0952   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.3675    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -0.8859   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281417

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
26
67
41
59
44
68
43
48
47
16
13
63
65
64
40
31
70
25
23
19
62
61
57
53
7
55
76
71
73
1
10
52
66
45
8
12
50
21
3
72
74
20
75
51
27
36
15
60
35
17
14
49
46
5
28
38
33
4
56
69
24
39
6
30
22
42
58
37
34
11
29
54
32
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 -0.15
18 0.08
19 0.03
2 -0.36
20 0.08
21 -0.15
22 -0.18
23 -0.14
24 0.71
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.68
40 0.15
5 -0.68
6 -0.68
7 -0.23
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 donor
1 9 acceptor
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
6 7 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0050968900000002

> <PUBCHEM_MMFF94_ENERGY>
80.8954

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.214

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17386014927307241374
11796584 16 18130788980142254591
12236239 1 18131075921805360385
12553582 1 17346306107888297549
12596602 18 17847062189909974576
12788726 201 17775576316713130513
13009979 54 17843398475881346666
13836976 161 18186805815990137124
13911987 19 17969805127427956452
14251757 17 17530959142866054931
14659021 117 15953547796412630778
14787075 74 18060412556499937296
15183329 4 18336255749028026581
15375462 189 18131345311007551913
15537594 2 18272928354049253039
17134984 74 18262507217407028523
17138139 8 17984405593271590103
1813 80 18130798862192563829
18222031 100 16271633564575812349
200 152 18413108355253758401
20028762 73 18342455894781336766
20511986 3 18201715111784562033
20645477 70 18113616781236893396
20715895 44 7996323125658723111
21285901 2 17313095333058654799
2297311 6 16128389180824009544
235170 7 17603575314543988559
23557571 272 15410627972725889241
23559900 14 15936128547895170168
23596394 208 17821442435232850566
23598288 3 17844529894625810345
238 59 18040152890399936306
2838139 119 9366801628788652187
2871803 45 18334295344816308766
3004659 81 18412822469482674503
33382 64 18335704975090669939
351380 3 17989202655550984439
4098825 35 18187922847080014605
4340502 62 18339071717985511680
4409770 3 15749478030280312097
46194498 28 17530965829966644349
59682541 52 18117533216507857319
602551 16 16200426983530877062
7970288 3 17489579078489658479
8863177 126 17699563951539836687

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
11.61
2.27
1.66
4.26
1.27
0.48
3.62
-4.08
-2.85
0.48
1.35
-0.48
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.918

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
