NMPC 360-3-Methoxy Quercetin (5280681)
  -OEChem-10152314453D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.3920    1.0035    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.4987    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.6756    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -2.7212    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    3.0600   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.5913   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    1.0221    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -0.3917    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.1335    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.8530    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.3904    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.1691    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.6015    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -0.4842   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    2.0154   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.2394   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    0.6798   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    1.9273   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.3851    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.5255   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.6712    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.7415    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.9872   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.9883   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.0833   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    0.6093   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.3341    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    0.8386    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.4111    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -2.2669   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -3.2915   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -3.8755   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    2.8143   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.1208   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    0.7030   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  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
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.09
12 0.03
13 0.47
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
34 0.45
35 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 11 13 rings
6 12 16 19 20 21 22 rings
6 8 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
162

> <PUBCHEM_CONFORMER_ID>
005093A900000001

> <PUBCHEM_MMFF94_ENERGY>
77.8876

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268969017320408376
10411042 1 17761210316723433331
10498660 4 18412263904517185305
10615611 76 17386587836899822428
10646746 165 18413102866417312672
10670039 82 18333737901127168468
11963148 33 18263919016012581627
12107183 9 17900525797187915898
12236239 1 17676481779056212080
12390115 104 18270974444809437649
12403259 415 18131066073724939024
12403814 3 17312814970869038957
12788726 201 17462580720841057010
12916748 109 18337394936824879690
13140716 1 18048599519424406987
13540713 4 18265344906725935579
15042514 8 18121500416984606899
15196674 1 18410290276871140795
1601671 61 18333732399205691396
16752209 62 18337669836154250434
16945 1 18410571829674168971
17980427 23 17894916247465816045
18186145 218 17918278657642292160
20645477 70 16702032963294277556
20691752 17 17313670326069192627
21033648 29 17988065794850835576
21065201 7 18342174509650032586
21279426 13 18271249305378094430
22122407 14 15936408944523997165
22149856 69 18047495348512138753
22182313 1 18268452207668455711
22393880 68 18202005391191002710
23366157 5 17898007936666581226
23402539 116 18341323474765121652
23557571 272 18272651294108946816
23559900 14 18272657835955717588
2748010 2 18265619784500841871
2916195 48 18201429324866486104
3298306 158 18202285775647154598
469060 322 18265071257152953569
474 4 17748828488200387899
495365 180 17774143596747716522
5104073 3 18191873323602012849
5265222 85 18196941183617256294
56616090 163 18339370655914048199
59755656 215 18340488842698086806
633830 44 17988916773547684548
7364860 26 18055911000586129962
77492 1 17603578677698208880
7808743 9 18335702762612994928
9981440 41 18334296465713577131

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
10.56
2.7
1.09
3.85
1.29
0.11
-6.09
0.77
-2.72
0.28
1.66
-0.12
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.633

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
