NMPC 554-acropyrone (102367304)
  -OEChem-12012303543D

 28 28  0     0  0  0  0  0  0999 V2000
    0.4800   -1.4604    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    2.0206   -0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -2.5102    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    1.3631    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -0.3532   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.2969   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.2636    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.8183   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    0.8130   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -0.4206   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.4972    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.3693    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -1.5143   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.4002    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.8847    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.3859    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.7077   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -0.5587    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.5485   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -1.1854   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -2.4204   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.2133   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.7691   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.1480    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    3.8126    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    2.4505    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    3.1394    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    1.4051    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102367304

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
14
12
7
15
6
8
3
5
10
13
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.14
11 0.71
12 0.14
13 0.14
14 -0.14
15 0.28
16 0.71
17 0.15
2 -0.36
24 0.15
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.08
7 -0.12
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 1 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
061A004800000001

> <PUBCHEM_MMFF94_ENERGY>
51.1031

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967541168128773825
10465860 228 18410016541430746216
10980938 120 18409168805096516925
11471102 20 18333447638483618502
12236239 1 18272928319715589215
12251169 10 18411416193957716175
13140716 1 18189329242383723306
14178342 30 18044091491052504490
15279307 12 18341046419051640127
15342168 16 17824548710211132325
15375462 189 18262230032806656474
15442244 35 18266178318705468145
15501101 241 18040436564130623940
15669948 3 17774717688310462823
15775835 57 18341618173613931197
16945 1 18261379053851343838
17844478 74 17313103012555157767
18186145 218 18336824298832720988
201361 129 18411140272342122616
20233049 118 17489586731835964616
20559304 39 18410576150089456832
20645477 70 18410291419506632079
20671657 1 18412265059942060908
20871998 22 18121780522114370998
21041028 32 18047184155701066962
21524375 3 18268994369868998396
21665062 11 18338809909237022129
2255824 54 18334577979608145876
22854114 111 18409169934641481537
23402539 116 17131826534984625293
23419403 2 13561235078622509378
23557571 272 16558463205335688242
23558518 356 17901104445452979850
23598291 2 18271800276160994085
2748010 2 17899137397707479742
474 4 18263078992916544620
5104073 3 18336269032876297617
633830 44 18267871751538729420
7364860 26 18412825789777061998
7615 1 18200857561465658239
77492 1 18272645753748633167
7832392 63 18343017791907594238
84936 182 18128251392645985448
88987 49 16916774236596992927
9981440 41 17477190000727403688

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
7.62
2.32
0.91
6.25
0.65
0.06
1.61
-1.29
-2.18
-0.3
0.32
-0.07
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.672

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
