NMPC 437-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one (91144)
  -OEChem-11112300443D

 38 40  0     1  0  0  0  0  0999 V2000
   -0.2621   -0.6359   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    3.1433   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.1396    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -2.6091    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5296   -0.6333   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.4702    0.3905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6262    1.7746   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    0.8115   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.4491   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    2.0180   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.1755    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.5978   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.9264    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.2263    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.4852   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -2.9522   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    0.0418    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.0374   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -0.1155    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.2305    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.2347   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -0.3687   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    0.5425    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    2.6146    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.7466   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -2.9671   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -3.7290   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -3.2310    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.1466    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.1263   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.7717    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -0.9495    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -0.0814   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -0.3336    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066   -0.3425   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    2.0866   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.4171   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.6962   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 -0.14
12 -0.14
13 0.08
14 -0.14
15 0.08
16 0.14
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 0.08
29 0.15
3 -0.53
30 0.15
34 0.15
35 0.15
36 0.45
37 0.45
38 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 8 9 10 rings
6 11 17 18 20 21 22 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
42

> <PUBCHEM_CONFORMER_ID>
0001640800000002

> <PUBCHEM_MMFF94_ENERGY>
70.628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194401087870758974
10967382 1 18410573994448260998
1100329 8 18340204223667970242
11471102 20 18409449214884544741
11578080 2 12397964051135763142
11796584 16 16443063885233294050
12011746 2 18335708243344224926
12107183 9 17624709955507315923
12236239 1 17703792517712291283
12553582 1 18412543176238625934
12596602 18 17203608202906121667
13140716 1 18195245748638554928
13402501 40 18113903775426395531
13464513 79 18342458132226227774
13533116 47 18272651273002946779
13544653 18 18334862671130362701
13836976 161 18408608088884811990
13862211 1 18410291377026424666
14386348 63 17822012021332613995
14790565 3 17759252082272008268
14844126 61 16316119448031884594
14863182 85 18411991234745632422
15196674 1 18338516318399843988
15961568 22 16298675004735607204
17357779 13 18114733867908184237
17492 89 18049155563007742658
1813 80 18271821072361168085
18222031 100 18341330011494336402
200 152 18343861100494362889
20028762 73 18130785672358768366
20511986 3 17846486037839216185
20645477 70 18334572447215495255
21033648 29 17895740885930150757
21197605 99 18122634018015867563
21267235 1 18412832365224474542
21285901 2 17749385936638281159
21623969 137 18335145318818008523
21641784 216 17969522445533995372
221357 26 18261384534504063325
221490 88 18336264522976123708
22224240 67 18271799164571468834
2255824 54 18341336690068306965
23559900 14 17313107474978692113
26918003 58 18260832605067114059
2871803 45 18260267400023974394
335352 9 18411141364302851414
33824 294 18409164424535830162
345986 75 18058724698085795184
34797466 226 16370735841378624231
3633792 109 18341043044325014669
42630746 31 18342176682940147622
46194498 28 17676488384452280357
474 4 18268711786732826465
5104073 3 18267860576202370664
5283173 99 17896590701060167621
602551 16 15123216784677009133
8272917 22 18412548721320778613
9981440 41 17120836099799647937

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
11.43
2.48
0.9
9.95
0.09
-0.06
-2.98
-0.28
-3.23
0.16
1.11
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.428

> <PUBCHEM_SHAPE_VOLUME>
227.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
