NMPC 466-6-C-β-glucopyranosyl-8-C-α-arabinopyranosylapigenin (44257699)
  -OEChem-11112300543D

 68 72  0     1  0  0  0  0  0999 V2000
   -1.5063    1.5064    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    0.3119    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    2.7074   -1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    3.9260   -2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    4.5343   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -1.8315   -1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -0.7043    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725   -0.1609   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.6077    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    1.8890   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.7562    3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -3.1431    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -4.3216   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -1.1790   -0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.7479    0.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4072    2.3352   -1.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083    3.5728   -1.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5928    3.3073   -0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2778    2.6975    1.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5220    0.4341    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.7707    0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8292   -0.6428   -0.7774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6129   -0.7758    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -0.4764   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9106    0.4301    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    0.6274    0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7713    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    2.3214    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.3926    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.9829    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.9747    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -3.2306   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -1.8870   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -3.1051   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -1.7000   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.2927    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.9316   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386   -2.1174    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.7563   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -1.3492   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.4518    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    1.5899   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    4.4376   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    2.6393   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    3.4000    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -1.6957    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.1971   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -1.4258   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    0.6779    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    1.5684    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    3.1950    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -0.5226    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.2312    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    3.3635   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    3.1703   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    5.1293    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -2.5858   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -0.0746   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.4955    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    2.5716    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -4.0158   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    1.5160    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -3.9082    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -2.8909    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.4629   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081   -2.5808    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -0.1553   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722   -0.6209   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  1  0  0  0  0
  4 55  1  0  0  0  0
  5 18  1  0  0  0  0
  5 56  1  0  0  0  0
  6 22  1  0  0  0  0
  6 57  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 24  1  0  0  0  0
  8 58  1  0  0  0  0
  9 25  1  0  0  0  0
  9 59  1  0  0  0  0
 10 26  1  0  0  0  0
 10 60  1  0  0  0  0
 11 28  1  0  0  0  0
 11 62  1  0  0  0  0
 12 30  1  0  0  0  0
 12 63  1  0  0  0  0
 13 32  2  0  0  0  0
 14 40  1  0  0  0  0
 14 68  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 28  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 40  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257699

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
24
5
10
18
15
14
23
26
6
12
13
21
16
7
25
17
22
20
8
3
9
19
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.68
12 -0.53
13 -0.57
14 -0.53
15 0.42
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 -0.14
21 0.42
22 0.28
23 -0.14
24 0.28
25 0.08
26 0.28
27 0.08
28 0.28
29 0.28
3 -0.68
30 0.08
31 0.09
32 0.47
33 0.05
34 -0.14
35 0.03
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
5 -0.68
54 0.4
55 0.4
56 0.4
57 0.4
58 0.4
59 0.45
6 -0.68
60 0.4
61 0.15
62 0.4
63 0.45
64 0.15
65 0.15
66 0.15
67 0.15
68 0.45
7 -0.16
8 -0.68
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 donor
1 13 acceptor
1 14 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 8 donor
1 9 donor
6 1 15 16 17 18 19 rings
6 2 21 22 24 26 29 rings
6 20 23 25 27 30 31 rings
6 35 36 37 38 39 40 rings
6 7 27 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
02A351A300000001

> <PUBCHEM_MMFF94_ENERGY>
132.0875

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194397801999218618
10190108 129 18339655477213796587
10190206 1 18335430054044149174
102385 1 17976814286052690791
10670039 82 18410862036403892446
10815517 723 18342179990022871503
1100329 8 18193553604296067547
11513181 2 17774724139362469439
12156800 1 18054821432308486997
12522641 33 17975975368141479733
12788726 201 18335692836727160346
13140716 1 18049996989934352490
13560911 43 18040991869743865217
13617811 41 18334860549638201430
14017578 135 17988369277925682211
14028597 1 17531507837606912962
140371 6 18335711571506549027
14068700 675 18201151165699310793
14068700 686 18340205198103807462
14117953 113 18409725197341843911
14294032 229 18261961717467855372
14790565 3 18410862027792547058
14955137 171 18119533382250433923
15198563 99 18336263462035501613
15276724 80 18343023263601503830
15361156 5 17986393502437475014
15849732 13 18059010700454531255
16087824 20 18337669721250676973
17899979 19 18408322220552079061
18681886 176 18195798786108851995
21236236 1 18272091573680457010
21360443 126 18189605052267441989
21641784 216 18261401022208136957
22122407 14 15719401641933252206
22311459 1 18411695526373915978
23559900 14 17985823959424333410
24771293 8 18126271185130979858
24771750 20 17684381928419376942
249057 3 18269547403761629831
283562 15 18412259515477093555
3178227 256 18261401108772711947
3380486 145 18263939734913147113
350125 39 18413105073951505160
376196 1 16525247719597776557
469060 322 18260271824014459941
46939830 39 17676767682107256677
550186 72 18409731720749047081
59755656 215 18412541024555371774

> <PUBCHEM_SHAPE_MULTIPOLES>
741.01
15.43
4.99
1.59
8.2
2.72
0.28
-4.52
-1.69
-4.89
-0.8
-0.28
1.28
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1632.277

> <PUBCHEM_SHAPE_VOLUME>
392.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
