17317
  -OEChem-04162419383D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.7209    0.0387   -0.0729 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.1850    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.2841   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    1.4780   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009   -1.2407   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.0289    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -0.4245   -0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4523    0.8520   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.4179    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -0.1069   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.1025    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.2728    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    2.7123   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -2.5716   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255    0.1260    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.3359   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.7801   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.8112   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -1.3592    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.4097    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.9151   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8218   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -1.0236    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    0.7250    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.2147    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.5574    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    3.5215   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    2.8141    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    2.8236    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -3.2458   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -2.7198    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -2.8367   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    1.0700    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -0.7210   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.1029    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 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
M  END
> <PUBCHEM_COMPOUND_CID>
17317

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
27
13
21
5
25
26
22
19
12
11
3
6
30
15
20
4
23
24
7
14
28
9
2
16
18
29
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.97
11 -0.08
12 0.28
13 0.28
14 0.28
15 0.28
16 0.1
17 0.1
18 0.1
2 -0.3
3 -0.56
4 -0.58
5 -0.58
6 -0.58
7 -0.05
8 -0.05
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000043A500000001

> <PUBCHEM_MMFF94_ENERGY>
22.3519

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411136939589821962
11315181 36 10375866390132520926
12091667 2 18260830402228977954
12390115 104 18058178219844228153
12916748 109 18186807958994188160
13167823 11 18261106327781342938
13897977 58 18334296448717959721
14123238 8 15864074273624219530
15242439 84 16773798099654841114
17834072 33 18335702767308434196
17834076 25 17632297865227819210
18186145 218 17774991397769881530
20300324 65 18334010609748417436
20325693 3 18272929427680001567
20645477 56 18342454812100515313
20645477 70 17702674242153679974
20871999 31 18342450460945281623
21426921 1 18411415116189833317
23402539 116 17968095347769701491
23557571 272 18131074809588354260
23559900 14 17489297633445239074
300161 21 18343014489346996434
542803 24 18408608054472215456
58051976 100 18202280337833097679
633830 44 16128646458044203922

> <PUBCHEM_SHAPE_MULTIPOLES>
297.56
13.29
1.87
1.03
19.09
0.31
-0.02
1.02
-0.46
-2.73
-0.66
-0.33
-0.08
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.376

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$