NMPC 1444-Quercertin-3-rhamnoside (5280459)
  -OEChem-12162310493D

 52 55  0     1  0  0  0  0  0999 V2000
   -1.2404   -2.2947    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -0.6603   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -1.6449   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -4.1213   -1.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -0.7901    1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    1.6010   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -2.3907   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -2.8634   -0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.9149    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    3.9040    1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    5.1288   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.7853   -0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2466   -3.1941   -0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9920   -0.7259    0.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7286   -3.3141    0.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4928   -0.9601    0.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3348   -4.6557    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -0.2003   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.1023   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.1929   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.6588   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.7167   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.1566   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -1.5126   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    1.2481    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.5404    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.7716   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -0.9786    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    0.3989    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    3.5383    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    3.7694   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    4.1528   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -1.6363   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -3.4242    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    0.2692   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -3.2329   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.3125    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -4.7821    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -5.4924    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -4.7048    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -1.7254    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -3.9452   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.0624    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.3210    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    2.0676    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    2.4836   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -1.6345    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    4.2442   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -3.2682   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    0.1875    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    3.3711    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    5.2658    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 49  1  0  0  0  0
  9 29  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  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 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  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 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280459

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
42
26
37
45
22
33
16
40
44
31
23
13
43
39
19
35
21
27
32
41
8
15
17
7
29
36
25
18
30
34
12
28
20
14
6
10
24
11
9
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
18 0.09
19 0.05
2 -0.36
20 0.47
21 0.09
22 0.08
23 0.03
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.15
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
6 -0.16
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 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 12 13 14 15 16 rings
6 21 22 24 25 28 29 rings
6 23 26 27 30 31 32 rings
6 6 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
162

> <PUBCHEM_CONFORMER_ID>
005092CB00000001

> <PUBCHEM_MMFF94_ENERGY>
100.1258

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338514137453353886
10930396 42 17834921495013624936
11045515 52 18337386170896887751
11552529 35 18342459210136854040
11578080 2 17344878937036461673
12160290 23 18121814688199162233
12422481 6 17904801836758786681
12553582 1 18192735515989161663
12788726 201 18334284384028062954
13004483 165 18410284847979835059
13140716 1 18122623031757529674
13540713 4 18201999894761478478
13692114 37 18052233134607691053
138480 1 16176504539551624621
14028597 1 17604970638033886482
140371 6 18335144240886387500
14790565 3 17906170650871989541
14866123 147 18194120711646040594
15131766 46 15265351838648664192
15230672 131 17902241006007312766
15927050 60 17834674894528116487
17138139 8 17695864949294377925
17980427 23 17702679898435392507
18681886 176 17981035637698966778
20600515 1 18267602370926017335
20642791 13 18410573959492475940
21641784 216 18187942706660905092
21796203 349 17323553011995790154
23558518 356 18261396603119188294
23559900 14 17689426514028669667
255183 313 18269008505060330009
283562 15 18409161082972191483
3027735 51 18268142072501144119
3380486 145 18336837510352830163
350125 39 18411702114980543232
3886686 26 17832385793635389018
4015057 19 17904190783066433399
4409770 3 18334282163693747861
463206 1 18047192126865625242
508180 173 18118096265419664311
5104073 3 18338504241911767904
57527452 28 16199865198083598263
6004065 56 17836070539739965638
653340 110 18410849928653370466
6669772 16 17476922350765213046
9777508 108 18339073775164258680

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
9.71
6.8
1.12
13.83
2.73
0.14
-3.25
0.78
-9.86
-0.2
-0.96
0.72
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1310.348

> <PUBCHEM_SHAPE_VOLUME>
315.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
