8560
  -OEChem-09292113383D

 32 32  0     0  0  0  0  0  0999 V2000
    2.2137   -0.4472   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -0.4728   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.8057    1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.2990    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    1.1305    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    1.3672    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    2.1026   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    2.5759   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    3.3113   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    3.5478   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -0.1218    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.3716    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.6623    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -1.4982    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -1.8414   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -2.3090   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -1.9244   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -3.6231   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.9567   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    2.7722   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    4.0698   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    4.4892   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.5054    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -1.6142    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -1.0349    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -2.1170    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.9114   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -1.7911   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -2.0566   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476   -1.8622    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -4.1567   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -4.1867   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8560

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
22
10
3
18
46
36
4
29
30
8
12
40
21
9
32
53
26
50
7
23
43
41
27
2
24
39
13
5
35
6
52
33
51
31
49
38
11
48
44
37
15
20
34
42
16
47
17
28
14
45
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.15
11 0.63
12 0.63
13 0.42
14 0.42
15 -0.29
16 -0.29
17 -0.3
18 -0.3
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000217000000001

> <PUBCHEM_MMFF94_ENERGY>
46.2159

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 17481404394147027551
11578080 2 17916289706129066297
12553582 1 18333727996674387267
13009979 54 17987532548754128379
13083527 12 18119502557259432320
13931106 250 18121480376418569223
14863182 85 17550656051463282019
15669948 3 17827357674999655920
17539 30 18265603304036003333
18927931 339 18118413847880853498
19141452 34 18271532978929323395
20028762 73 18127687124955398661
20388580 30 18197774612492626815
20602899 9 17695615269617206105
20645477 70 17830719208732904583
20671657 53 18338796826951196351
21421566 26 18339929203647440446
21452121 199 18266443477022254746
23402539 116 17896327922313310362
23419403 2 17111219616837671761
23557571 272 18126288541478762924
23559900 14 17761209922245383322
23598288 3 18044396940610521092
2748010 2 18260546701853241520
3060560 45 17253697791134644581
4280585 95 18337094744513120426
531348 171 17831873352503226918

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.95
4.71
1.17
6.36
1.51
0.32
-10.34
-1.45
-1.72
-2.33
-0.61
-0.14
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.281

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$