NMPC 499-8,8-dimethyl-2H, 8H-pyrano-(3, 2γ)-chromen-2-one (65188)
  -OEChem-11112301053D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.1483    1.1425   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    1.2486   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.3211    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.4496    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.4175   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -0.9804   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -1.0591   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.9190    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712    0.9218   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -1.7350   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.6442   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    1.1529   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.9135   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.4758   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5556    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8175    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    0.6566    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.5013    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.0124    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6304    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.6352   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    2.0153   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.5043   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -2.8182   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.7323    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.2391   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -2.6386    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -1.2896    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65188

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.18
11 -0.15
12 -0.15
13 0.03
14 0.08
15 -0.18
16 -0.14
17 0.71
18 0.15
2 -0.23
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 0.42
5 0.08
6 0.03
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
3 4 8 9 hydrophobe
6 1 4 5 6 7 10 rings
6 2 13 14 15 16 17 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000FEA400000001

> <PUBCHEM_MMFF94_ENERGY>
57.4439

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260823800463336933
10608611 8 18409444795347314508
10967382 1 18410856516901366534
11132069 177 18408316692132662072
11471102 20 18411695470222297238
11543360 7 15841261640308959060
12236239 1 17917991638612063625
12403814 3 17966969422367316421
13140716 1 18410577279449753651
13221675 6 18410291397788968210
13380535 76 18411699880811221558
13583140 156 16660353797125996865
13675066 3 17821453434644089091
13760787 5 18341892948541561981
14144814 61 18411702071223118787
14289901 80 16298680412125383083
14897335 6 18411415115936801078
14943859 89 18334575737234375115
15196674 1 18410575088995248806
15219456 202 18408886230534429399
15309172 13 18410579453130375627
15375358 24 18410008827711674150
15442244 35 18195809561843524794
15536298 74 18342177756782328318
16945 1 18266740186522432995
18186145 218 18410579452745188822
200 152 17632573851115012671
20645477 56 18259701207491674469
20645477 70 18340764840879617878
21267235 1 18411146839331625218
21501502 16 18411980290620121047
231179 274 17894621531088788725
23402539 116 17632856408381472252
23402655 69 18343016683695294772
23463225 33 18408604755800266366
23559900 14 18342176653308146542
2748010 2 18410578421947925367
296302 2 18410012143362973734
335352 9 18266459802298708350
34934 24 18335975415462641814
350125 39 18266464385519065987
3545911 37 18410294722209492046
4028521 119 18334286544575915125
474 4 17677054676101299420
4990 188 17917441921278555118
5104073 3 18410292523307862010
53812653 166 18342454872198350728
633830 44 18059020483893626583
69090 78 18341608209458531551
7364860 26 18269274573910214982
77779 3 18411421713106807442
9709674 26 18411143562509098238

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.73
1.77
0.79
1.95
0.39
0
-2.56
-0.01
0.25
0
-0.82
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.288

> <PUBCHEM_SHAPE_VOLUME>
179.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
