NMPC 1177-kaempferol-7-O-rhamnoside (25079965)
  -OEChem-12162301593D

 51 54  0     1  0  0  0  0  0999 V2000
   -3.1293    1.3705   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.8069    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319    0.3786   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    2.3854    1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782    0.3830   -2.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.0723    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -4.4815    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -2.0773    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -3.9018    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    3.8230   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397    0.4345    0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3255    1.8933    0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9356   -0.2158   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8018    1.9921    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4362   -0.0178   -0.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3252    3.4410    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -1.2752    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.3779    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -2.6494    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.8577    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -2.2298    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -3.1317    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -2.7091    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.3739    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -1.6679    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    0.7259   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.8141   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    1.6785    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    1.8548   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    2.7193    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    2.8074   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954   -0.1203    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723    2.4966   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -1.2795   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    1.5093    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.3374   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    3.9785    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.9699   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    3.4796    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659   -0.5566   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    1.8762    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -0.0927   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.6943    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -3.3441    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -4.6995    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.0866   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    1.6230    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -3.0495    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    1.9193   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    3.4547    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    4.3874    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 25  1  0  0  0  0
  8 48  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  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 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25079965

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
39
54
41
40
47
55
31
9
53
50
26
27
49
37
48
56
34
28
44
46
12
18
17
42
52
38
35
21
13
16
30
25
29
24
11
19
32
33
2
43
14
15
36
45
10
6
22
20
7
23
4
3
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.09
22 0.08
23 0.47
24 0.05
25 0.09
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.45
46 0.15
47 0.15
48 0.45
49 0.15
5 -0.68
50 0.15
51 0.45
6 -0.16
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 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 donor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings
6 6 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
48

> <PUBCHEM_CONFORMER_ID>
017EB09D00000001

> <PUBCHEM_MMFF94_ENERGY>
101.7533

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.36

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337673117995256314
10411042 1 17761491388195004570
10595046 47 18342452634873869271
10675989 125 18338520742558966018
11135609 187 18335691755160344413
11331351 85 17411047345529241370
1200032 147 18187089481680016432
12390115 104 18339090387733593834
12422481 6 17095233744387682108
12788726 201 17417821573626680913
13540713 4 18264507224768468514
13540713 5 18265031687403957842
1361 2 18409169921915387616
14251764 75 18411426102426266657
14347329 18 18339921619136460592
14394314 77 18340778065865462537
14429114 114 18411698747130220801
14664723 55 18189068641212530500
14790565 3 18339646637711963785
14848178 96 18410006624593800936
14849402 71 18265052436432649754
15198563 99 17697311085983607591
15289351 153 18341324579426473584
15320467 1 18338799025938308000
15513586 35 16592823077053812860
15980000 95 17905044752020532474
16126227 98 18339086015673378769
18608769 82 18266744765195194627
19053607 189 18338505361791579920
21033648 144 18186796976821153263
21033648 29 18196929097015315816
23522609 53 17774452573344334697
23559900 14 18341609275154428570
245318 6 17823437043762644340
24771293 8 18055051204838971450
2748736 6 18337102458131998308
2838139 119 18411134714696483828
335352 9 18337675222761132310
350125 39 18335984160817883798
3918712 181 18339352076023728128
5104073 3 18186519916701791946
6058803 2 17984411946477168871
6201320 77 13324901849038931693
6327066 14 18262230139985562924
6371009 1 18266159665778487874
7288768 16 18040996288495534506
7808743 9 18264767843303939728

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
16.6
4.91
1.04
4.72
1.92
-0.3
-18.18
-2.18
-4.18
1.05
0.61
-0.48
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.74

> <PUBCHEM_SHAPE_VOLUME>
308.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
