NMPC 1170-Kaempferide-3-O-ß-glucoside (Kaempferol-3-O-glucoside) (90659152)
  -OEChem-12162301573D

 55 58  0     1  0  0  0  0  0999 V2000
   -1.9169   -0.6703   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.9881    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -4.4160    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -2.9833   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -3.7796    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.3352   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.5992   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -2.3122    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -2.3823    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    1.6362   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    4.1865    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -3.4573   -0.1801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155   -2.4025   -0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6516   -2.8285    0.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6960   -1.2116   -1.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9562   -1.5972    0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5898   -0.0945   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -0.3512    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.9384    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.1366    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.4260    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.9106   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.7907    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -1.0772   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.6063   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    2.3686   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.0184    1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -0.3795   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.9596   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    3.1739   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    2.8237    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    3.4014    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    4.7456   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -4.0094   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -2.0847   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -2.5679    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -1.5175   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.9093   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.4323   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    0.7601   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -3.9594    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -3.2679   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -4.0194    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.0623   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    2.6495   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    2.1966   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.5830    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066   -0.8851   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    3.5890   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    2.9982    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -2.7625    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    1.0374   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    5.3409   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    5.4283   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    3.9663   -1.1849 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 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 51  1  0  0  0  0
 10 29  1  0  0  0  0
 10 52  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 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 45  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90659152

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.36
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
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 -0.15
31 -0.15
32 0.08
33 0.28
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 acceptor
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 6 donor
1 7 acceptor
1 8 acceptor
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 7 18 19 20 21 22 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>
12

> <PUBCHEM_CONFORMER_ID>
0567595000000001

> <PUBCHEM_MMFF94_ENERGY>
113.1515

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18117578421286762316
10653451 467 17333072630386428016
1100329 8 18050565145435219410
11115154 58 18129093610669555519
11297010 23 17179956333314507284
11578080 2 17632283614600321584
12035759 4 18261103063421042354
12788726 201 18342451526350274787
13540713 5 18187365412027891202
13583140 156 15357700790896867304
13631057 29 18341614884307234036
13782708 43 12676595523806769157
13911987 19 17252886347316758188
140371 6 18118411880590386816
14114206 34 18196063678137088477
14251757 5 18413103970418878677
14363568 33 17471303219439865659
14790565 3 18192994811955365165
14866123 147 18340206289304867515
14931854 50 18263066851281421967
15082195 135 18042975453456801676
15276724 80 18341057379749825609
15775530 1 18058147561835134184
16988056 13 17690267632023186383
17138139 8 17698403734622688317
17909252 39 18270399537529615274
19301676 85 17192097171332317934
21049683 271 17612322152485853463
221357 26 18120648291188597719
23536364 44 18337391663806911095
23558518 356 18334585654794045928
23559900 14 17617086354176798811
23929065 36 18270101522792350688
249057 3 18050854313041293798
25147074 1 18261950744442774080
266924 87 18194404622391564288
283562 15 18264212585705374568
3027735 51 18273217460755606327
3388396 114 17614027478368816836
38695281 34 17905891374908062865
4058900 60 17694229872250865177
4353968 344 18268159828808790460
46194498 28 17174892463745152695
469060 322 15647348471442340219
5171179 24 17916299618449342208
6669772 16 17766844922683228142

> <PUBCHEM_SHAPE_MULTIPOLES>
614.56
10.86
5.89
1.45
14.99
0.18
-0.05
1.79
-5.13
-9.93
0.78
-0.86
0.05
-2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1346.622

> <PUBCHEM_SHAPE_VOLUME>
328.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
