NMPC 1280-Myricitrin (5281673)
  -OEChem-12162305443D

 53 56  0     1  0  0  0  0  0999 V2000
   -0.9217   -2.5874    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.8285   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -2.2213   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -4.5254   -1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -1.3581    1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.6615    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -2.3447   -0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -2.5830   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    1.4022    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    4.1758   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    3.3930    2.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    4.6816    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -2.2243   -0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8547   -3.6159   -0.1272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8288   -1.1633    0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3284   -3.5986    0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106   -1.2603    0.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7946   -4.9277    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.2602   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0533   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.1425   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.4932   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.8813    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    2.0033   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.2381   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.5208    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    2.2559    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    2.6510   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.5961    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    0.7805    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    3.5504   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    3.1553    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    3.8026   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -1.9851   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -3.9482    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.1715    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -3.4142   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.6285    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.1528    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -5.7532   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.8793    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -2.3835    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -4.2571   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -0.6294    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    2.5933    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.7578    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    2.4551   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -1.1667    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -2.9040   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745    0.7411    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    3.8788   -3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.8559    3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    4.7282    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 32  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281673

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
20
8
15
19
21
18
10
11
23
12
7
9
13
24
17
4
16
5
6
25
3
14
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
19 0.09
2 -0.36
20 0.05
21 0.47
22 0.09
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 0.08
33 0.08
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
6 -0.16
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 29 30 rings
6 24 27 28 31 32 33 rings
6 6 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
195

> <PUBCHEM_CONFORMER_ID>
0050978900000001

> <PUBCHEM_MMFF94_ENERGY>
102.5985

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18411417281723820902
10930396 42 17763427971894509560
11045515 52 18265047123267512327
11578080 2 13103443636851693217
12156800 1 18121465065350809313
12160290 23 18120968089931026545
12422481 6 17977142035339099265
12553582 1 18121240901932541758
12788726 201 18334565884869626898
13004483 165 18338792428704264050
13140716 1 17979353389608858562
13540713 4 18202565065202286422
13692114 37 18125137378347522781
138480 1 16465019710631575552
14028597 1 17677590104004366146
140371 6 18263649622619144374
14790565 3 18051132488676200893
14866123 147 18267024955539106618
15131766 46 14978251769045457088
15230672 131 17974581200361340246
15775530 1 17843985658039687294
15927050 60 17979354157638495055
17138139 8 17696145346207754669
17980427 23 17487072291041903995
19319366 153 17839168620136715965
20600515 1 18194699278216289383
20642791 13 18410009944714147774
21641784 216 18188505686605244388
21796203 349 17107379156214015898
23558518 356 18334018272434219074
23559900 14 17474098182572708059
255183 313 18340502071065756353
283562 15 18410005533624777939
3027735 51 18340763737447406527
3380486 145 18265341788184176395
350125 39 18340490071122549904
3886686 26 17905569309081343842
4015057 19 17760920045574553207
4409770 3 18334562560538552773
508180 173 18046882022528132143
5104073 3 18339631267115976784
6004065 56 17693081273098620838
653340 110 18411414003930499330
6669772 16 17693097357788094206
6677587 24 16018259703741574773
9777508 108 18339636750903243112

> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
9.6
7.1
1.26
15.2
0.15
0.07
-0.86
0.71
-10.69
-0.79
-1.32
1.14
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1344.399

> <PUBCHEM_SHAPE_VOLUME>
322.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
