NMPC 439-5,7-Dimethoxy-6-methylflavone (14583632)
  -OEChem-11112300453D

 40 42  0     1  0  0  0  0  0999 V2000
   -0.8580    0.8141    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -2.1004    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -3.0166    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    2.6440    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.2812   -0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3118   -1.5767    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.7016    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.5793    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -1.8755    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.0681   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.8659    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    0.2581    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.6998    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.5379    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -0.4042   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    0.8614    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.0963    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.0827   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    1.1827    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997    0.7106   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -2.7094   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    3.1621   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.3768   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -2.4116    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -1.4972    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.6982    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.0249   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.2307    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    0.0224   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    0.9374    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -0.7960    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -0.4509   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    1.7978    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544    0.9600    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -2.2316   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -2.6539   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -3.7621   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    3.5066   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    2.4082   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    4.0146   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14583632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
11
9
12
3
8
10
13
14
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.36
5 0.42
6 0.06
7 0.09
8 0.08
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 8 9 rings
6 10 15 16 18 19 20 rings
6 7 8 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
00DE875000000001

> <PUBCHEM_MMFF94_ENERGY>
88.3489

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905325122536611426
10595046 47 18201715189462906997
10693767 8 18058447612920037366
10906281 52 18339091462298227232
10967382 1 18410573977015203858
11471102 20 18410008801910234883
11796584 16 14692856886788427557
12107183 9 17625268507314109649
12236239 1 17917990560089819833
12403259 415 17967248672830510181
12633257 1 18188194486148730306
12644460 14 18114455682580756922
12730499 353 18335426798021010683
13140716 1 18334013916826087762
13167823 11 18201716233161123887
13583140 156 16805592690343406265
13836976 161 18410009957704681188
14528608 73 18412823625055834461
14790565 3 18410862070484510577
14848178 96 18338232790170900745
15196674 1 18337107985485337235
15342168 16 18188773971499803821
15475509 8 17483422740875655174
15536298 74 18272367534098721803
15848702 151 18129943360720837599
17818456 19 17272580408508299825
17844677 252 18337677408651000669
1813 80 17984711012891234462
18186145 218 18335417941882809735
200 152 18202556268739979403
204376 136 18261955253741846017
20612939 158 18410854348095772093
20645477 70 18410289190386781223
21033648 144 18189042243577988285
21033648 29 17240751874977985557
21033650 10 15912790322146385243
21267235 1 18270968925454669507
21709351 56 18339357440621516413
22182313 1 18190198942674607459
2255824 54 18411135797023409330
23402655 69 18271522095434774445
23557571 272 16081357498052318991
23559900 14 18342455946156751234
29717793 49 17917140599395197669
335352 9 18409730673530485166
34797466 226 15626218070023093297
350125 39 18336264557246762828
42630746 31 18411696569354305170
474 4 18409728473932177579
495365 180 17988069119287170232
5104073 3 18261387922468226464
5281201 14 18261388897652746517
543358 83 18342460318021618562
602551 16 16081668741605633403
6034566 193 17681570442838692077
633830 44 18411700967928272199
7164475 11 17915744180308941888
8272917 22 18341614793437512190
9709674 26 18411984654396739951
9841814 1 18188202092583550946
9971528 1 18200870669679673026
9981440 41 17407937239155511001
9999458 23 18260831470927105694

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
11.14
2.91
0.95
11.1
0.19
-0.18
-4.18
-1.55
-4.49
-0.42
0.47
-0.06
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.579

> <PUBCHEM_SHAPE_VOLUME>
233.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
