NMPC 589-Apigenin-4',7-dimethyl ether (5281601)
  -OEChem-12012304123D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.2161    0.5051   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    2.5281   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298   -2.2039    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -3.2334    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    0.4657   -0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.9041    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    0.3448   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -0.6257    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.3399   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.1065    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.0075    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -1.8807    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.5007   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.4018   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    0.1504    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.2619   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.8540    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.9916   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.1245    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    0.2015   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    3.7743   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    1.7043    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -2.7621    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.4442   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    0.0795    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -2.1922   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    1.5867    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -1.7118   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    2.0690    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -2.9328    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    4.5615   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    3.9619    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    3.8479   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    1.7487    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    2.5594   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326    1.7550    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  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 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281601

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
6
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 0.08
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.57
5 -0.36
6 0.09
7 0.08
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0050974100000004

> <PUBCHEM_MMFF94_ENERGY>
85.485

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339345428088684874
10411042 1 17833551571981953035
10493431 412 18337678495299007457
11315181 36 17895192259639452508
12107183 9 18046052762710596258
12173636 292 18409727335950642639
12236239 1 17530960319913960394
12390115 104 18270132218601763745
12403259 415 18340778047950999422
13073987 5 18334292067972799890
13140716 1 17974016342750836291
14251764 75 17693945094629173729
14508225 48 17982156019036752751
14790565 3 17907866102360952441
15042514 8 18192156112718052203
15196674 1 18411419488545889190
17844677 252 18337679706221270080
200 152 17060342946045796210
20510252 161 18342460348455746107
20645477 56 18411419522493956648
20645477 70 17203340974942794918
21033648 29 18271796926181909912
21065198 57 18411418436410711970
21236236 1 18412825802609326663
21267235 1 18337398265129706571
21279426 13 18270123383938230710
21315763 129 18339078293791587832
21421861 104 17678445386886297666
23402539 116 18411975888347019870
23402655 69 18131349679142402788
23557571 272 18342746247143152932
23559900 14 18271237343625117296
245318 6 16593666424459318100
283562 15 18409728474502468043
2916195 48 18413385454170497544
3004659 81 18336268956179224446
335352 9 18194402187081518454
34797466 226 17844824753337651108
350125 39 18411141346717144377
3545911 37 18343023319952471370
4073 2 18114748239665309074
4214541 1 18411419518494388336
441001 317 18409728465031077944
495365 180 17417795233071853586
5104073 3 18261112924544953602
5283173 99 18412544301878825152
6327066 14 18189609441898332141
633830 44 18198616627792573061
7808743 9 18336824204201405209
9709674 26 18342464754792096006
9981440 41 18333735701909097995

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
12.74
3.13
0.67
14.35
0.95
-0.01
7.15
0.01
-4.43
-0.01
0.25
0
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.317

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
