NMPC 490-7-methoxy-2,2-dimethyl-2H-1-benzopyran (28619)
  -OEChem-11112301023D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.3038    1.0998    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.4252    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.0847    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.3574   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    0.9055   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.9061    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.0389   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -1.7769    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    1.0743   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.3982   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.9947   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    0.3433    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -1.6279    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    2.0000   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.6096   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.5025   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.6105    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    2.0006    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    0.5032    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.8602    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.1617   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.8000    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.2590   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -0.2588    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    1.0600    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28619

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.28
15 0.15
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 0.42
4 -0.29
5 0.08
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00006FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
50.5326

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570721235100348
11132069 177 18409160030847654744
11543360 7 15697709411082537632
12382932 28 18411420604841526635
12491281 212 18271815604999532475
12932764 1 17968099672680481659
13024252 1 15719387365451065347
13214271 11 17095523997908416341
13380535 21 18411430504794261442
13380535 76 18411416211333043454
13897977 150 18411698789852215317
14144814 61 18411982442382606945
14325111 11 18410855477550741024
14897335 6 18411131429120530750
15219456 202 18187928326740573327
15309172 13 18409172103594425107
15536298 74 18271808982661387958
15775835 57 18411141328898633857
16945 1 18266458702723724647
17844478 74 17895207571224314529
18186145 218 18341337716829059452
200 152 18059565941020283639
20279233 1 17967816020371382913
20645477 70 18264762164872189567
20715346 28 17895200943952587759
21501502 16 18412541007174873626
23402539 116 17775000180682894572
23402655 69 18269822156644348269
23463225 33 18334290964245013962
23559900 14 18272936051316182780
25 1 18411699850703862638
2748010 2 18410863161052438198
305870 269 17895185576275130130
5104073 3 18410291450003608578
528886 8 18411412921245364714
53812653 166 18342737433833409840
63268167 104 18411134701969844027
6333449 129 18341331179625155647
7364860 26 18269838610485106926

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.62
1.68
0.84
3.95
0.59
0
-2.27
0
-0.22
0
-0.78
-0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.107

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
