NMPC 597-ar-turmerone (160512)
  -OEChem-12012304153D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.9172   -0.9502   -1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.1148   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9516   -1.8531    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.8581   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -3.2303    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.3967   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -0.2143    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.8059   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.4239   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.7562   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.9387    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.4114    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    1.1139    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    2.6571   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    2.3389    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.7835   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -2.4811   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -1.5510    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -2.7700    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.9825    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -4.1601    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.4292    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.9071   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.5763    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.1257   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.4514    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.7066    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    2.6284   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    3.5404   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.7619    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    3.2122    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394    2.2007    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.5639    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    1.4403   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    0.9298   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.2546   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160512

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.28
14 0.14
15 0.14
16 0.14
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
4 -0.14
6 -0.15
7 -0.15
8 0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
3 13 15 16 hydrophobe
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0002730000000002

> <PUBCHEM_MMFF94_ENERGY>
37.628

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18041846108210220264
10498660 4 18411981394833034549
11471102 22 14780090013543491472
11640471 11 18336252522499810473
11725454 13 16627681903869928722
12173636 292 18265339588743695703
12363563 72 10303819765161661157
12491281 212 18043531831587441752
13132413 78 18051688837760643578
13134695 92 17757824533515206055
13294875 104 18342732984379335490
13464514 151 18342471309212220302
13618510 140 18411138043449534713
13764800 53 18262528107773879107
13839132 238 18268154326016348990
13965767 371 17895464860750051980
14123255 52 18408605880918511893
14787075 74 18266737077467342131
15775835 57 18411698794205373757
17134986 127 18411141311681834965
17357990 137 18040998492209019084
1741750 31 18264208183036958744
17834072 32 18266462181674179848
1798214 55 18409173211881071397
18981168 100 18263381277078103523
19765921 60 18343865540973673627
20510252 161 18049728708664333395
20671657 1 18337674096582511871
21041028 32 17614281061478882466
21524375 3 18411978070111401631
21713013 43 14907893933721006525
21864079 5 18199757942622520521
2255824 54 18194119616703654043
22854114 111 18338235951561541147
23402539 116 17836079344602257694
23557571 272 17689724477331562542
25 1 18341346508479466646
2637199 183 18057064440039273121
305870 269 18334855034931906362
312423 11 18129379303114038583
474 4 18408315579936702937
49207404 50 18115047224722174945
526903 126 18270678800376739193
549884 4 17917996048757356937
568465 68 13840806903816283344
6333272 397 18408887364838240761
633830 44 18271814458760469261
6442390 28 18193582127395537131
7364860 26 18266457607554764302
81228 2 17612887297399795138
84936 182 18342454820347578392
9981440 41 18265886033359553098

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.67
3.07
1.27
4.54
0.99
-0.16
-6.32
-0.51
-1.25
0.78
-0.09
-0.05
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.887

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
