6536885
  -OEChem-09042103253D

 44 43  0     0  0  0  0  0  0999 V2000
   -4.0837    3.6075    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.2525    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.2721   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    0.1763   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -1.8594    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -1.0084   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4406   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.0050    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    1.3625   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.6666   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6213   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    1.4794   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.8485    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -1.0120    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    2.5302    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    1.9492   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.8955   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.3766    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893    0.5064   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -0.1536    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.6638    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -3.1241   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.2106    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.7358    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7838   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.6871   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.8603   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693   -0.4322   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.4612    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    0.8701    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    1.7007   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    1.0630    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.2518   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -2.0431    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    1.0580    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    2.3497    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0565    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.9242    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    2.2315    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800    2.8828    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173    1.1107   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    2.6878   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    2.4125   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    4.3255    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6536885

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 -0.29
13 -0.29
14 -0.29
15 0.28
3 0.14
33 0.15
34 0.15
37 0.15
38 0.15
44 0.4
5 0.14
6 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0063BEB500000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9488

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18341888601987464905
12390115 104 18131354068852148115
12555020 224 13973686165034658374
12596602 18 17676201347841100363
13075007 39 13479142328068102478
13167372 99 18408317783835135722
13955234 65 16733807719945839162
14251752 14 18272367560438367698
15183329 4 16773805796326198386
15188451 53 8358262522935363466
15326923 133 17630874096550102632
15348495 7 12107786315495320750
1768 23 18263380143096363696
20526848 3 18186519942898434334
20621476 91 10809347766988134078
20765182 5 18409730651407484261
21637258 2 12463302392963199238
21774942 28 18341614837532429732
312425 54 12468898867791941836
445580 204 18409168840184430848
5911458 16 18260275169973637420
7062679 6 18411416211068974578

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
18.57
3.28
1.16
18.39
2.63
-0.13
15.44
-4.8
-3.88
0.44
0.91
0.15
-3.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.046

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$