nmpc 678-Biochanin (5280373)
  -OEChem-12012308273D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.5524    2.0354   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -2.6771    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.8226    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -0.1973    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871    0.6295   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.3391   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.4943    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.9977   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.6620    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.3127    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.3558   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    1.7227   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    1.3257   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.2342    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.2192   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -1.0253   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3125   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.0629    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.0477   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.0304    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -0.2851   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    2.6355    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    2.3672   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.3044    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.2774   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -1.8163   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    0.0027    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.0173   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7878    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6083   -0.1917   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.6415   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -1.1637   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -0.4163   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  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  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  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
M  END
> <PUBCHEM_COMPOUND_CID>
5280373

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.07
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
4 -0.36
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0050927500000001

> <PUBCHEM_MMFF94_ENERGY>
74.5475

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846483860860172098
10062212 137 18260264196310765307
11045977 3 18131345340877475856
11315181 36 17846502547271392112
11524674 6 17060617793782669918
11646440 116 18130797772045785249
11796584 16 18342742918950401486
11963148 33 18335414716743354627
12011746 2 18341606006467245837
12107183 9 17029355182017177344
12236239 1 17676206866615391232
12390115 104 18128542561685811905
12403259 415 18272641334037777840
12403814 3 17385719176144179677
12788726 201 18187642449296368912
13140716 1 18266740362974840601
13288520 33 18412265038398659213
13533116 47 18058446517555319106
13760787 19 17894628162413032651
13862211 1 18410570730363105143
14386348 63 17918277554131095974
15042514 8 18265898137210797963
15196674 1 18338516464481609489
15788980 27 18187366540665266976
15880784 105 16630236013119525783
16988056 13 14800635011090470348
17804303 29 18340484560372995441
17834072 33 18040999553382432868
18681886 176 18334858363964012364
19141452 34 17703788163042942375
19489759 90 17988924461907961385
200 152 16515399660134726700
20279233 1 17775290468916380238
20681677 155 18186801404737159058
21033648 29 17060043822832085200
21267235 1 18337113466639287803
21641784 216 14490759984442196966
2215653 11 17917711284073113422
2297311 6 18342463633857989180
23035841 295 18335701624630764802
23175994 123 17203610401882027968
23402539 116 18412821404114397094
23557571 272 18202006486782325948
23559900 14 18342735264970247560
26918003 58 16559032705182879122
3004659 81 18261114084639680164
335352 9 18410291424418615453
34797466 226 18272943739197146212
3545911 37 18411982442388004991
474 4 16951699188920528684
5104073 3 18338518663272874257
5385378 56 18268720411828938827
542803 24 17603303756546225140
59755656 215 18341615876160076814
67856867 119 18116438222985774908
7495541 125 18131068264680538136

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
13.05
1.64
0.95
8.01
0.42
-0.11
0.75
1.48
-2.1
0.02
1.28
-0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.778

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
