NMPC 440-5,7-dimethoxyflavone (88881)
  -OEChem-11112300453D

 35 37  0     0  0  0  0  0  0999 V2000
    0.5745   -0.7655    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    2.1019    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -2.6244    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    3.0387    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.7218    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.5522    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    0.8792    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    0.3361    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    1.8926    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.6792    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    1.6101    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.0066   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -1.5263    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.2499    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.8337    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -1.1730   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    0.5097    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4971   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.6556   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    2.7048   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -3.8986    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.6444    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    2.4697    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -0.1378    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    1.7386    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -1.8427   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    1.1619    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -2.4037   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -0.9084   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    3.7488   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    2.1948   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    2.6763   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -4.0665    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -4.0385   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -4.6573    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88881

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.15
11 -0.14
12 0.03
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 0.09
6 0.08
7 0.08
8 0.05
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 8 9 11 rings
6 12 15 16 17 18 19 rings
6 5 6 7 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00015B3100000004

> <PUBCHEM_MMFF94_ENERGY>
84.7236

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268691871908193194
10411042 1 18193839477657035699
105312 117 17823687561010542349
10616163 171 18412266116752357878
11552529 35 17632013155919636663
12236239 1 17531533088431528736
12293681 160 17841698626705095249
12403259 226 18196931291326417649
12969540 114 18045484345031984357
13140716 1 18342181102150700905
13583140 156 17917984010306878436
13675066 3 18201997750881597208
138480 1 16320904510135177905
14508225 48 18265602364229359053
14790565 3 17764032367744844281
15042514 8 18409455812661017979
15196674 1 18411982460179686920
15352361 1 18339643472194966162
15375358 24 18200592497617014236
17492 89 18410294748481046814
1813 80 17748829639642007148
19141452 34 18342746234316526691
200 152 16916776336894230380
21065198 57 18412545380036623704
21065201 7 18409725154149551626
21267235 1 18410020952298927218
21339142 51 18411134714944851797
22122407 14 15769781277038315666
221490 88 18265900352722365106
23366157 5 17897164843693301532
23402539 116 18335978701703376140
23557571 272 18343308058835288790
23559900 14 18270399383200715350
2748010 2 18341323491855495217
335352 9 18339362937863417084
3421961 26 17908144635326951643
34934 24 18262513680699111336
4214541 1 18411700967775206744
5104073 3 18343862213107275186
54173680 148 18411140246857110009
559249 180 18188768328166016730
573450 72 18187635887055332226
58779409 54 18410003343396925637
59755656 215 18410292484732562783
633830 44 16805899415670148556
77779 3 18412546509671090290
9709674 26 18272093734534608982

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.24
3.4
0.74
11.14
1.16
0.08
2.91
0.37
-5.39
0.24
0.13
-0.11
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.556

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
