NMPC 1055-Flavone, 4’,5,7-triethoxy-3,3’,6-trimethoxy (634724)
  -OEChem-12162303003D

 60 62  0     0  0  0  0  0  0999 V2000
    0.0837   -0.7930   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.8690    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.8037   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    2.6503    0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -0.3718   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    2.8801    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.8470    0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.9700   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.5885    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.6387   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.6863   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    0.3186    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    1.7747    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    1.5591    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -0.4549   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.7782   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.6847   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.0150    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.6408   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.8982    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    0.3538   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.5593    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -1.1854    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627    2.6683   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -3.8851    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    3.9225   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    2.8144    2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -0.5718    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -4.6470    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -2.2050    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.8900   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524   -2.2778   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -2.7316   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.3340   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.3909    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -1.8910    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    2.1062   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    2.9349   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -4.5468   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -3.5200    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    4.5563   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478    4.4962    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749    3.6681   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    3.6977    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    1.9564    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.9846    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -1.5349    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.2387    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2220   -0.5651    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813   -3.9930    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -5.0231   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -5.4924    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -2.8652    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -2.5502    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    2.7438   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    1.3918   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    2.2876   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -1.9213   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281   -1.6356   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911   -3.3033   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
634724

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
1
3
9
7
4
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.08
12 0.05
13 0.47
14 0.09
15 0.08
16 -0.15
17 0.08
18 0.03
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.28
25 0.28
27 0.28
28 0.28
3 -0.36
30 0.28
31 0.28
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.36
6 -0.57
7 -0.36
8 -0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 9 10 12 13 14 rings
6 18 19 20 21 22 23 rings
6 9 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0009AF6400000006

> <PUBCHEM_MMFF94_ENERGY>
137.9205

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338793519610470793
10411042 1 18194116550735451039
10595046 47 18189056546314839076
117089 54 18337962310532754474
11796584 16 18339920408029256130
12107183 9 17828752954817700890
12166972 35 18260832579772492628
12236239 1 18260267404920224432
12788726 201 18340778069362974529
13140716 1 18271802484354543161
13540713 4 18127671911511160905
13690498 29 18268716180663439495
13782708 43 17489019469778134647
14347332 77 18337952423696179111
14420673 8 18342739602586672499
15230672 131 18120086187407030690
15250474 111 18187632588194018498
15320295 44 18261965132298795332
17492 89 18124307466170425955
18393751 57 16545216526085130537
18681886 176 18409444762047658682
20511986 3 18260818277315183804
21033648 29 16056872507572401210
21223535 225 16153700969593442380
21267235 1 18410014325296199955
22950370 63 18337955700439876971
23522609 53 18121249642666125993
23559900 14 18269262625163329265
249057 3 18188772726080886484
3004659 81 18334574612723096242
335352 9 18269266881465532437
350125 39 18410856556268553593
5104073 3 18057887042667920747
559249 180 18337387132547549350
58902169 19 17750243530560803774
59755656 215 18127688232692658790
6700243 42 18055388874449650973
6823239 73 18200583813071920504
7237137 82 18407759244375823461
7970288 3 18341046436495818342

> <PUBCHEM_SHAPE_MULTIPOLES>
611.59
16.99
4.56
1.28
16.25
1.63
0.05
10.42
3.53
-7.69
0.12
1.58
-0.76
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.568

> <PUBCHEM_SHAPE_VOLUME>
340.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
