NMPC 1174-Kaempferol-3-O-glycopyranoside (9911508)
  -OEChem-12162301583D

 52 55  0     1  0  0  0  0  0999 V2000
    1.1049    1.9052    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.0028    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    2.1817    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    3.6164   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.3638    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    3.4190   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.6372   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    1.8443    1.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    2.6155    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4633   -0.3809   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -5.5066   -0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.7470    0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2331    2.9876   -0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0795    0.9047    1.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8626    2.6108   -0.9650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7069    0.6667    0.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0592    3.8434   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.2435    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.3726    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.7981    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.5054    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -0.7025   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -2.4562   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    1.4215    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -1.0024   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -3.4849    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -2.4532   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    1.1189    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.0905   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -4.5099    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -3.4783   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -4.5066   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    1.1526   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    3.7079    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    1.3825    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    1.9706   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    0.0363   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    4.4303   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    4.4778   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    2.7041    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    3.8233   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.8108    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    4.2187   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -1.9457   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -3.5010    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.6655   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    1.8264    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -5.3052    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -3.4713   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    2.7171    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247   -1.2554   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -6.1310    0.0285 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 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  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 50  1  0  0  0  0
 10 29  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
 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
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9911508

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
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
4 -0.68
40 0.4
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 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
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 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>
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>
57

> <PUBCHEM_CONFORMER_ID>
00973CD400000001

> <PUBCHEM_MMFF94_ENERGY>
102.4087

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18268991995733142081
11045515 52 17762063133597194187
11578080 2 17753886108539046527
11963148 33 18127393744234904911
12160290 23 17266957862389293546
12422481 6 17908675386026710594
12788726 201 17470440107307853002
133893 2 18127713559529163075
13583140 156 17313662780059288225
14117953 113 18336259120181838700
15297060 5 18200318856244174009
15439362 3 18410858715724168552
1813 80 18049153376531525747
18603816 31 17703508900702357588
18681886 176 18193828464854415617
19319366 153 18271237339689067151
20028762 73 18412537743152449932
20511986 3 17827620759111963400
20642791 105 18050841418689660771
20691752 17 18045228141494981211
21033648 144 17896309389239323637
21033650 10 17558021516750048048
23366157 5 18337393725560232443
23419403 2 17194005944612125266
23559900 14 17985533460890385643
23569917 315 18340486763549631286
23576562 1 18050008792884264269
23598288 3 17686055402756039866
244849 19 17897188869977076907
25265897 201 17688347837186683004
255183 451 18199185084406517919
3380486 145 16899356537957189385
340366 18 18044942509332760788
352729 6 18194407916393629603
4017518 198 18272654593509032814
4280585 95 17835516029429072363
4409770 3 17689722277818112198
474 4 18408038537540269667
5081480 168 18124594180843188565
6898599 12 17687192297716292124
9981440 41 18339080513762244323

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
9.21
6.61
1.41
10.38
5.91
-0.13
-4.45
-0.96
-9.23
-2.35
-0.3
-0.51
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.688

> <PUBCHEM_SHAPE_VOLUME>
315.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
