76478
  -OEChem-10091910153D

 35 34  0     0  0  0  0  0  0999 V2000
    1.8792    0.0019   -0.0568 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.3612   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    1.3680   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.0425    1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.0633   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    0.0288    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    0.0226    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.0275   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -0.0403    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -0.0079   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -2.6504   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.6542   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.0640    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.9701   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.7909   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.8890    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -0.8645    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.8968    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.8680    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -0.8289   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.9340   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -0.9584    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.8034    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625    0.9151   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.0583    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -0.8564   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -2.8204   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   -2.7972    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -3.3943   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    2.7635    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    2.8576    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    3.3989   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.8390    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.9570    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -0.0927    1.5684 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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76478

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
46
55
7
34
32
51
54
31
9
40
39
19
41
14
22
33
48
56
17
25
20
52
50
21
58
3
30
57
16
5
49
43
2
6
44
35
53
26
28
12
47
27
8
15
13
11
38
24
4
45
37
10
36
29
18
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
11 0.28
12 0.28
13 0.28
2 -0.58
3 -0.58
4 -0.58
7 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
4 5 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00012ABE00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0637

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410291407111885618
12346645 6 18409733997175997084
13836976 161 18272089417717871735
13922767 16 18113335323202902552
14115302 16 17988645237114286070
14123238 8 18343862217164734987
14251717 144 18411984654570553495
14252887 29 18409451345183036154
14344429 50 17676206875173625384
15477762 27 18411705344062168262
17802600 8 17967809440561081085
17834072 33 18339360881396651071
18186145 218 17676212360121253481
20279233 1 18334583434153652675
20606313 2 18334579057286487716
20645477 70 18334860528332104451
212847 35 16877663461314598333
21503847 285 11025803084772195631
22224240 67 18200863059345719466
22485316 2 17917707990265798191
23402539 116 18114172052010458967
23532345 1 18411425033401175585
23557571 272 15792001248064391439
3060560 45 18339656623806339676
522135 26 18342179955889798015
58051976 378 18413390943017323919
9999458 23 16225764151356999504

> <PUBCHEM_SHAPE_MULTIPOLES>
268.14
10.3
1.93
1.01
17.42
0
-0.02
-0.07
-0.56
-2.63
0.69
-0.44
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.143

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$