NMPC 590-Apigenin-6-C-glucopyranoside (isovitexin) (162350)
  -OEChem-12012304133D

 51 54  0     1  0  0  0  0  0999 V2000
    3.6759    0.8997    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -2.2214   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.2523   -2.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    0.1286   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.0851    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -2.2993    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    2.1117   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    0.6368   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -3.0122    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7863    1.2364   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.9109   -0.9540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1944   -0.9937   -0.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0637   -0.3466    0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7906    0.3180   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0785    0.7793    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5722   -0.1064    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    2.1412    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.1105    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.1232   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -0.8756    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.3538   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.3515   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.9140    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.3430    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -1.5591    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.0706   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096   -0.8795   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    1.4149    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1371   -0.4879   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    1.8065   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909    0.8551   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.2968   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -1.8313   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.0375    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.0712   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.0654    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    2.1245    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    2.4757    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.5256   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -2.1286   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.5407    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    2.3122   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    3.1118    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.9132    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.7492   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -2.3137    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   -1.9316   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    2.1769    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907   -1.2327   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    2.8556    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504    2.1988   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  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 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  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 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  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
 25 46  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 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  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>
162350

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
6
1
7
5
4
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.42
14 0.28
15 0.28
16 -0.14
17 0.28
18 0.08
19 0.08
2 -0.68
20 0.09
21 -0.15
22 0.08
23 0.47
24 0.05
25 -0.14
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.15
43 0.4
44 0.45
45 0.45
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
6 -0.53
7 -0.53
8 -0.16
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 16 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings
6 8 20 22 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>
57

> <PUBCHEM_CONFORMER_ID>
00027A2E00000003

> <PUBCHEM_MMFF94_ENERGY>
100.3221

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822289110826501401
10050765 1 17972323081478760337
10816530 90 17967823781768359916
10835480 77 18271242823892792592
10906281 52 18187938303786078088
11007060 377 18410016538016461787
12236239 1 18202561766350898225
12741549 16 17917703571188031120
12838862 33 18188191161992028365
13533116 47 17632579344641882946
13617811 41 17967257472427573165
13782708 43 14405178461553366469
14170010 4 18411138043317620477
14294032 229 17386566851863772221
14394314 77 18340209571462586281
14556957 393 16200164217669371233
14933364 13 18273214188565260229
15131766 46 16484697026759910112
15183329 4 18059577945416984963
15849732 13 18059855069375534469
18608769 82 18335142055497633507
18681886 176 18272362097276526891
20157964 124 18060138743370030380
21150785 3 17346595275320259749
21267235 1 18409174325137034827
21792934 111 18261659386171614288
21859007 373 17749653135239366653
23516275 100 18339352084630039304
23559900 14 18342737450659955176
23569943 247 18053391997877853939
23576562 1 17677912299370896223
24771293 8 18335695100117253429
255183 451 17487069856244113926
3004659 81 18187087264685763196
335352 9 18333169478963126222
3383291 50 18115311197881955603
34797466 226 17775570840054827789
350125 39 18187643583790012501
3633792 109 18201441350822056201
4073 2 18262519311390934011
4093350 32 17846779598389570302
5385378 56 17894907382753849155
57527293 21 17824244103505681912
5758199 1 18334012770923939625
59682541 52 17632580426905173926
59755656 215 18409168783526682950
6328613 192 18041287659055802573

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
20.68
2.45
1.08
18.67
0
-0.14
-8.52
-3.86
-1.31
0.49
-1.43
0.34
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1280.449

> <PUBCHEM_SHAPE_VOLUME>
307

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
