NMPC 945-Daidzein (5281708)
  -OEChem-12012313083D

 29 31  0     0  0  0  0  0  0999 V2000
    1.3932    1.8482   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.9767   -0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.3319    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.2120    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.5382   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.3524   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.7889   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -0.8260   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.2056   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.5675   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -1.5780    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.0839    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    0.1514   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.1189    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.0475    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.2804    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859    0.0114   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.0214    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -0.0750    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    2.4940   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.6183   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    2.1178    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    0.2162   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.1580    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -2.0945    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.0295   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.0886    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -0.5021    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.2312   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.07
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.53
5 0.09
6 -0.01
7 0.08
8 0.47
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10

> <PUBCHEM_CONFORMER_ID>
005097AC00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5514

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968370256633239680
11287383 113 17022626398614723756
11471102 20 18409729564964653404
11796584 16 16370724812013326466
12107183 9 17053603811471863155
12236239 1 17775567537720803681
12403259 415 18334283284374510229
13140716 1 18194681690836778864
13760787 5 18412263939040051324
13862211 1 18410852136419917954
14386348 63 17894633656034627371
14573314 32 16877939408499587267
15196674 1 18338797797719066156
15788980 27 17167865274551991211
15848702 151 17917437462422305663
1813 80 18270977755722749436
19489759 90 16153425039091981463
200 152 18343861109147672457
20279233 1 17749113283366231387
20645477 70 18335699395316417398
21033648 29 18114727300634338365
21267235 1 18411705349016563998
21641784 216 18042423369285531164
23175994 123 18114186337061532429
23402539 116 17489867137334273476
23536379 177 15913334580866259950
23557571 272 16877938313288254229
23559900 14 16877941590638528986
26918003 58 18259706704854394289
2871803 45 18187928335610082826
33824 294 18335419041632080810
34797466 226 16153721911431886366
34934 24 18410568531287011122
3545911 37 18410856581178176426
4340502 62 16660361480938398138
5104073 3 18266171739232465232
542803 24 17418375791895160137
602551 16 16298395707080156266
69090 78 18413668028300165654
7495541 125 17168435951130641493
77492 1 17703791431576247221

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.5
1.43
0.92
2.35
0.08
0.01
0.64
0.19
-1.32
-0.02
1.1
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.631

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
