NMPC 1625-α-d-Xylopyranose, 1,2,3,4-tetrakis-O-(trimethylsilyl)- (22211828)
  -OEChem-12162312043D

 68 68  0     1  0  0  0  0  0999 V2000
   -2.1672   -2.7722    0.9967 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -0.1411   -3.1941 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    2.6074    0.5252 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    0.1702    0.9654 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.9795    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    1.0712    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.3536   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.4598   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.1275   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -0.8061   -0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7345   -0.5959   -0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1703    0.3695    0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6698   -0.1157    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1010    0.8386    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.9071    2.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -4.5541    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7929   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    1.0559   -4.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.2769   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.8364   -3.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    3.8442    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    3.5480   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    1.7604    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    1.5329    2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -1.4697    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.5086   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.9237   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.5473   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    0.0725    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.9025    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.0800    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.7571    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.4845    3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -1.1177    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -2.6246    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -4.5896    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -5.0672    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -5.0972    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -3.1903   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -3.4295   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -1.7894   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.0518   -4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.1350   -4.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    0.7157   -5.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -1.2368   -2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.2062   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.5314   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -1.8326   -3.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -2.1084   -4.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -2.6072   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    4.1055    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    4.7624    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    3.4531    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    4.0762   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.8595   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    4.2823   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    1.3336    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629    2.4861    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.9687    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.3318    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    1.6049    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    2.4991    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -1.6717    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -2.2903    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.4546    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    1.4684   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    0.5398    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2759   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 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
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22211828

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
13
14
8
3
18
6
7
10
16
4
5
11
9
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.54
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 -0.08
16 -0.08
17 -0.08
18 -0.08
19 -0.08
2 0.54
20 -0.08
21 -0.08
22 -0.08
23 -0.08
24 -0.08
25 -0.08
26 -0.08
3 0.54
4 0.54
5 -0.58
6 -0.56
7 -0.58
8 -0.58
9 -0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0152ECF400000001

> <PUBCHEM_MMFF94_ENERGY>
51.8848

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17340737059523156780
11582403 64 17770197393596709497
11763715 3 17827944010907553168
12058002 1 18409446977243560079
12160290 23 18121533256778357587
12788726 201 18336815472590869787
13009979 54 17679317509174557555
13149001 5 17196333679183807551
13583140 156 18201712964643311914
14713325 29 17489289893988180589
15219462 58 18339626945851479210
15328829 1 17315383502565828838
15775530 1 17628952008157577022
17876694 64 17677059060840610007
17980427 23 17096380440621877013
17980427 26 17761760772146505093
18915476 22 16629422258508721479
20600515 1 17769124528025419467
20602899 9 17609454364272986758
23419403 2 17541625728199603773
23557571 272 18126317265708387573
23598288 3 18200312259548972396
266924 78 17109267695824219013
298252 57 17058340631981008748
3493558 16 17679568210842656549
376196 1 17558255528169440256
469060 322 17416387969240473207
497634 4 18114176484843820566
550186 7 18271814509788341484
59755656 520 18190727666328578208
9981440 41 17202190829449381970

> <PUBCHEM_SHAPE_MULTIPOLES>
578.57
7.89
4.48
4.16
11.22
1.38
6.44
-1.66
-5.67
-7.05
-2.53
0.79
-0.27
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.572

> <PUBCHEM_SHAPE_VOLUME>
373.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
