NMPC 305-3',4',5',5,7-Pentamethoxyflavone (493376)
  -OEChem-10152314293D

 47 49  0     0  0  0  0  0  0999 V2000
   -0.6476    0.6352   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.9682    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    2.5313    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -1.9707   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    2.6536   -0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.5282   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.9983    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.7201    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.4755    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    0.4927   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.2124    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.9026    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -0.8069    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.6967    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -1.2228   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    1.0480    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6289   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.2966    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -0.9744   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5465   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.3313   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    0.2854   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -2.2353    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    3.5081    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -2.0751   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    0.2735    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    2.4998   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -2.5604    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2090   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.8009    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    2.5766   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749    0.2094   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   -3.2759    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763   -1.5865    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.0888    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    4.4284    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    3.2178    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    3.7441    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -1.1589   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -2.2762   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.9092   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    0.5156    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    0.9027    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357   -0.7826    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    3.4782   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    1.8081   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    2.2177    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
493376

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
2
7
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.03
12 0.47
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.36
6 -0.36
7 -0.57
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 8 9 10 12 14 rings
6 11 15 16 18 19 22 rings
6 8 10 13 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0007874000000004

> <PUBCHEM_MMFF94_ENERGY>
132.4075

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18263064643783990568
10411042 1 17829895683356682923
10835480 77 18343295964429500968
1100329 8 16969984762499664192
11045977 3 18410856538265297149
11545043 162 18333734628134981881
12107183 9 17898836964323164618
12236239 1 16877939464682347770
12403259 415 18410298016681529609
13073987 5 18187079555335712922
13402501 40 18411133606716721556
13544592 145 18411143498158006822
13583140 156 18272087231516032590
15081414 286 18130516284041773328
15183329 4 18268712714640557822
15196674 1 18409166606131335599
15361156 5 18118696649480323334
17844677 252 18335988657015718009
20645477 70 17775011155015575814
21033648 29 18341320171608347121
21065198 57 18410854399466496458
21133410 127 17901093432561832517
21236236 1 18408885140514634295
21279426 13 18339928103935430559
21315763 129 18338230569920098432
21421861 104 17532355484406049482
221357 26 18199464377012236716
22289505 5 18343582924369365100
22393880 68 18335701611482469431
23559900 14 18342452617150622616
2747138 104 17969236688843837123
3004659 81 18115878391490008958
3298306 158 18341616953780533199
335352 9 18337669698862905886
350125 39 18338239387678004096
4015057 19 18200861981061222253
4073 2 18259988179978934418
4214541 1 18409165523699330705
5104073 3 18407758127530722411
5281201 14 18342462551573378734
5283173 99 18409727365677894329
59755656 215 18264772052123944207
633830 44 18339348708815814687
90127 26 18334862731449822147
9709674 26 18340488958066254022
9995097 60 18342736347254078642

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
15.17
3.34
1.12
1.47
1.12
-0.14
2.8
-0.89
-1.51
0.37
0.6
-0.36
4.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.741

> <PUBCHEM_SHAPE_VOLUME>
282.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
