NMPC 443-5’-methylgenistein (5748551)
  -OEChem-11112300463D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.0155    2.2165   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -2.3898    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.6703    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093    1.0513    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -0.3478    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -0.1078    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    0.6005   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.2345   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.4992    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.0660    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.3527   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.6264   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.8427   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.6715    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.6717    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.3879    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    0.0814   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.1528    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.1539   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.1182    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -3.1939   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    2.6723   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.7189   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -1.4163    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.5967    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.0490   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.1817    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.3640   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -4.1522   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.7205   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -3.3793   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677    0.2649    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -0.5178   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 18  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 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 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748551

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.08
11 0.03
12 -0.15
13 -0.07
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
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
3 -0.57
32 0.45
33 0.45
4 -0.53
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 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 9 13 rings
6 11 16 17 18 19 20 rings
6 6 8 10 12 14 15 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>
10

> <PUBCHEM_CONFORMER_ID>
0057B74700000001

> <PUBCHEM_MMFF94_ENERGY>
75.9015

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917134080088484296
10062212 137 18187364371712297571
10366900 7 17418375779205541280
10411042 1 17977948213680911395
10616163 171 18409168831030357650
11045977 3 18059568122478775632
11132069 177 18412263943229438969
11524674 6 17418370277563919454
11646440 116 18201449077716336873
11796584 16 18342178843842129606
12011746 2 18410849946002278525
12236239 1 17530967982088104636
12346177 29 18271801375878668079
12390115 104 18127419947281342041
12403814 3 17240481382206296349
12616971 3 17167580510136688662
13140716 1 18265335182619154481
13544592 145 18131079194818275694
13583140 156 14836121099919295630
13862211 1 18408885170336935691
14386348 63 18060704987716316182
15042514 8 18337113488130143507
15099037 51 18410013239022817477
15196674 1 18336829800453841541
15375358 24 18059859458415216799
16752209 62 18261383460033978995
16945 1 18409448098709941005
17492 89 18050286173944894267
17804303 29 18411701019172655953
1813 80 16805608015013714638
18186145 218 15285636651011762408
19141452 34 18201721790453289495
200 152 16081084866503174756
20279233 1 17989492917845867446
20681677 155 18260267460274647762
21033648 29 17274527755027680280
21267235 1 18335426807011891363
22182313 1 18197803066967519423
2297311 6 18412553089408318860
23175994 123 17418096524495152161
23366157 5 17753611544286690060
23402539 116 18413102870511657671
23557571 272 18272936054693278254
23559900 14 18342741836507535292
26918003 58 17561083614041472322
3004659 81 18261116219639554054
335352 9 18409166619522782925
34934 24 18408600349063873259
4214541 1 18410575102032988632
5104073 3 18337677532498340241
5385378 56 18195819475144879003
542803 24 17385726893867996868
559249 180 18260544494155233114
59755656 215 18340209579534873894
602551 16 18412541042125176490
67856867 119 18115875273185353900

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.03
2.19
0.94
7.62
1.33
0.01
-0.2
-0.39
-2.93
0.32
0.95
0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.525

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
