74873
  -OEChem-05052402153D

 27 26  0     0  0  0  0  0  0999 V2000
    2.8075   -0.1541    0.0181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.0102   -0.0029 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.0189   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.0604   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -0.6399    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.9081   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.0252    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -1.2143   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -0.9525    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    1.2175   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.8617   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    1.6091    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.5156   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.6956   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.5663    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.6899   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.9724   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -1.7263   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -1.4716    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -1.6980    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.2710    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.9310    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.7786   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    0.7019   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.4268   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    1.5618    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    1.3741   -1.1926 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  END
> <PUBCHEM_COMPOUND_CID>
74873

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001247900000001

> <PUBCHEM_MMFF94_ENERGY>
3.1043

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 17775560936108117615
12932764 1 18202284735868961953
13296908 3 18260271866721163153
14144814 61 16630529522510145139
14325111 11 17967816054441133497
14577589 140 18413110550546146447
18186145 218 17095241406308715362
190213 19 16415478267942152552
20279233 1 17846774092077836439
20281407 28 17917991680775675177
20528008 55 16773790386014682173
20645477 70 18130227043083885358
22169311 21 17418084412787285503
22485316 2 18202842153814705292
23402539 116 18335697256812697892
3248919 1 18040430014305568617
58051976 100 16515695454569306195
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>
395.79

> <PUBCHEM_SHAPE_VOLUME>
154.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$