NMPC 151- 2,2,6-Trimethyl-2H, 5Hpyrano(3,2-c)quinolin-5one (72819)
  -OEChem-10102316583D

 33 35  0     0  0  0  0  0  0999 V2000
    1.5681    1.1298    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -3.2566    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -1.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.6648   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.2198    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.1117    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    0.8060    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.8357   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.0397   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.6561   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.2509   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    1.2498    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.0394    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    2.2008    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.5335   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -2.3289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    2.7524    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.9185   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.2550   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.7299   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.8793   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    2.3423   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.0035   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.0023    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    2.3411    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.8772    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    2.8832    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -0.0763   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -2.1417    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -3.3851    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -2.1424   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    3.8308    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    2.3425   -0.0021 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 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.3
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
27 0.15
28 0.15
3 -0.48
32 0.15
33 0.15
4 0.42
5 0.05
6 0.01
7 0.03
8 -0.29
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 4 11 12 hydrophobe
6 1 4 5 6 8 10 rings
6 3 5 6 7 9 13 rings
6 7 9 14 15 17 18 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>
00011C7300000001

> <PUBCHEM_MMFF94_ENERGY>
56.9031

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.493

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198318824263131976
10411042 1 17401769022174260746
10498660 4 18337113466048606756
10608611 8 18341890788257648528
10616163 171 18410298025023726374
10967382 1 18266458694202192929
11132069 177 18410006645747046520
12173636 292 18411415094567544405
12553582 1 17978234081897014719
13027679 85 17977950420997702205
13140716 1 18338232661316211155
13380535 21 18340216210325555372
13380535 76 18266736892176911511
138480 1 16969704387219476871
13897977 150 18121779422502152637
14178342 30 18336533993587891944
14420673 8 18122045535077711362
14790565 3 17976843170087467025
15196674 1 18410856538180777351
15309172 13 18339089189643576649
15442244 35 18264485092490151706
16752209 62 18337951298103556398
16945 1 18266740379605972806
18186145 218 18131074788092392896
193761 8 18266740190722747079
19591789 44 18267028258547856787
20510252 161 18270964655908569873
21029758 11 18052811731190294591
21501502 16 18408884031753851338
21524375 3 18268709415894749399
2334 1 18410856568256162887
23402539 116 18127116696598563279
23463225 33 18190460454780001904
23557571 272 18199482110915728110
23558518 356 18334012787397518114
23559900 14 18272371945868696996
238 59 17250299853375237701
2748010 2 18411144631855377367
3091708 16 9198313604581386363
335352 9 18050285860380139863
350125 39 18337959986927696354
352729 6 18339360751862057203
43471831 8 18335979779450419923
458136 41 18123773970743628273
5104073 3 18411136900771547808
69090 78 18339356362568945993
7097593 13 17898267451934008626
7364860 26 17836925603261482423
81228 2 18265050421506866825
84936 182 17912917284221601529
9709674 26 18343301431474222686

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.09
3.22
0.78
1.92
1.14
0
-2.52
0
-1.94
0
0.65
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.786

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
