NMPC 253-2-hydroxybi-flavonols (161860)
  -OEChem-10132317193D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.3075    0.8809   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.0058    2.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -2.8170   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.2750   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.4738   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.7594   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.0299   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.5179   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -1.7021   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.5373   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    1.9393   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.1007    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.0729   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.6446    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.8802   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.3317    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.3040   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.4334   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -2.4051   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -1.4898    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    2.9056   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.0245   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    0.6029    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    2.7976    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.4347    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.3834   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.6134   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.1215    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161860

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.53
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
3 -0.57
4 0.05
5 0.09
6 0.08
7 0.03
8 -0.14
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002784400000001

> <PUBCHEM_MMFF94_ENERGY>
55.3505

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340204085860355709
10646746 165 18342455945955985744
11132069 177 18411983550795568061
11471102 20 16056880239162178528
11796584 16 18343028770715084406
12173636 292 18338796694007599013
12236239 1 17749108907153187788
12390115 104 18129115428808247513
12403814 3 17385721392194343173
12500047 106 18342454846296879422
12788726 201 17680157557538653867
13134695 92 15985106306313259312
13140716 1 18194405721971042995
13538477 17 18113897208036050346
14739800 52 18192423281412050440
15042514 8 18264776626597092483
15375358 24 17917710210325956012
15669948 3 18334855056190438975
16752209 62 18337100263435215523
16945 1 18410853287354913887
18186145 218 17632858598999149905
19862831 5 13110959833846139732
200 152 15719388455961334349
20279233 1 17775290473591220662
20510252 161 18272091561191499393
20645477 56 18412268336875507309
20645477 70 16486984964306110342
21065201 7 18342738546261958022
21618674 53 17822585978986586576
23048698 100 17095241414787925580
23175994 123 17060349534509654920
23366157 5 17825954719268944971
23402539 116 18342168968841365261
23493267 7 18187094952677151563
23526113 38 17489319538063434238
23557571 272 18130226081000505014
23559900 14 18272660021999125958
2748010 2 17980474886994972087
3268164 11 18271515460164054685
350125 39 17977389334690913077
4028521 119 18060419080075172433
474 4 16951982867083534988
495365 180 17346307164392626230
4990 188 17560803203847405516
6049 1 17774446117222296930
633830 44 17704067352923257145
69090 78 17632572764604403247
7364860 26 17983292629906404343
77492 1 17676483982179210510
8272917 22 16660921063262847753
9709674 26 18272658951893295574

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.86
1.81
1.17
2.19
0.72
-0.26
-2.88
0.45
-2.33
0.07
1.6
-0.08
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.68

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
