16217602
  -OEChem-05042401493D

 27 26  0     0  0  0  0  0  0999 V2000
    2.8075   -0.1542    0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.0103   -0.0028 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.0187   -0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.0613   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -0.6389    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.9080   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.0251    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    1.2179   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.2155   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.9512    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.8617   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    1.6096    0.8200 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.5148   -0.9355 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.6963   -0.7864 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.5657    0.9651 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    1.9320    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    1.7783   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628    0.7028   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -1.9737   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -1.7274   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.6919   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.6970    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -0.2691    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -1.4700    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.4262   -0.9671 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.5622    0.8098 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.0376    1.6651    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  ISO  6  12   2  13   2  14   2  15   2  25   2  26   2
M  END
> <PUBCHEM_COMPOUND_CID>
16217602

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.38
10 -0.08
11 0.11
2 0.32
27 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.08
8 -0.08
9 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F7760200000001

> <PUBCHEM_MMFF94_ENERGY>
3.0897

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 17775560936108117615
12932764 1 18202284735842594665
13296908 3 18260553341697893275
14144814 61 16630529522510145131
14325111 11 17967534579474972329
14577589 140 18413110550546152943
18186145 218 17095241406313990114
190213 19 16415478267942152552
20279233 1 17846774092077836439
20281407 28 17917991680775675177
20528008 55 16773508911037971525
20645477 70 18130227043083885358
22169311 21 17417802937810574847
22485316 2 18131066030458520716
23402539 116 18335697256812697892
3248919 1 18113332033247267749
58051976 100 16515413979592595547
581208 293 18202560670601624398

> <PUBCHEM_SHAPE_MULTIPOLES>
230.83
8.02
1.31
1.28
3.46
0.02
0.13
0.41
-0.05
-0.54
-0.11
-0.55
-0.61
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.765

> <PUBCHEM_SHAPE_VOLUME>
154.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$