17318
  -OEChem-10091910103D

 36 35  0     0  0  0  0  0  0999 V2000
    2.9114    0.0053   -0.0817 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    0.0163    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.3691   -1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.3605   -1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.0163   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.0174    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.0278    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.0404   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.0185    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0411    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    2.6580   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.6469   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.0025    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    0.0012   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -0.0179   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    0.0175   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -0.9082    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.8469    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    0.8215   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.9262   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.8820    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.9044    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.0437    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -0.8486   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    0.9480   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.8265    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    2.8045    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    3.4025   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -3.3917   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -2.7607    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -2.8469    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.8637   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -0.9158   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -0.0164   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    0.0173   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951    0.0313    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17318

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
5
9
47
39
48
50
11
12
35
40
21
14
13
19
8
20
34
3
15
6
36
24
51
32
41
26
33
4
49
17
23
29
31
16
18
7
52
43
2
25
38
45
27
44
10
22
37
28
46
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.97
10 0.28
11 0.28
12 0.28
13 0.71
14 -0.12
15 0.14
16 -0.3
2 -0.58
3 -0.58
35 0.15
36 0.15
4 -0.58
5 -0.43
6 -0.57
7 -0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000043A600000001

> <PUBCHEM_MMFF94_ENERGY>
23.2339

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17060339595897504579
11089746 13 17603856819590439093
11287383 113 18259987110885382051
12236239 1 17632576041680195935
13167823 11 17203607069203690143
13836976 161 18273216413215882246
13911882 115 12894793704842770500
14123238 8 14836402540704715825
14251718 22 15697995266635545179
15242439 84 17095521798916815833
17834072 33 18339643451194389743
17844677 252 17968100824359568421
18186145 218 17603876589240656169
19433438 28 16732983145979683449
20279233 1 18186806871951088347
20369508 70 17895469242085893602
20645477 56 16443059483598495153
20645477 70 18334860510667049050
21054139 6 17845922043765877678
212847 35 16153428346216831996
21521721 280 10375860914808932266
22224240 67 18201428204423015962
22485316 2 17346596357340781939
22646028 1 16845568704246984423
23402539 116 18272929410357830969
23532345 1 18411141363400783968
23557571 272 16226040068345466007
23559900 14 18408041836022347314
23596394 208 18041276552476109515
300161 21 17489863821993846459
4990 188 17894915117973708723
5281201 14 18335140847730523837
54040823 5 14548740612676526270
573450 72 16773515469669570283
58051976 378 18412829083700752658
633830 44 18335426729660002715
7164475 11 18199476475956241032
9971528 1 18341616975850513140

> <PUBCHEM_SHAPE_MULTIPOLES>
318.14
13.3
1.71
1.33
11.49
0.02
0.13
0.03
0.56
-3.22
0.62
0.98
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.083

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$