169694
  -OEChem-10101915463D

 50 49  0     1  0  0  0  0  0999 V2000
   -1.5469    0.0634    0.4157 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.6387    1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.0656   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.6494    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -0.3652    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.7322   -0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5621   -0.9994    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.9012    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.1553   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.5909    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -0.9179   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.7070   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.7967    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    1.0569   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    2.3228    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -2.2278    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    0.8368   -3.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    3.7269    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.2799   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -2.0810    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -0.6052    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -1.9658    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.5874    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.4176   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    1.6675   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.5828    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -0.1186    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.6610    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.1749    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -0.4995   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -2.0104   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -0.6534   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -1.4597   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -1.6983   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.7375   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -1.5818   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -2.6133    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    0.9922   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    2.0590   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.8077    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    2.3797   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -3.1194    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.4266    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.4456    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    1.5853   -3.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.1595   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    0.8911   -3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.2752    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    3.7021    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    4.2764    0.8198 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  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169694

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
26
92
31
48
17
4
14
21
98
49
46
29
33
73
54
103
71
87
62
88
89
39
36
84
52
15
50
56
34
99
19
25
7
9
101
63
68
59
44
5
97
11
13
67
12
32
30
38
28
51
20
80
60
2
91
57
23
104
102
18
10
69
43
45
22
40
100
55
93
76
1
37
96
64
24
27
94
81
78
79
74
90
86
16
85
75
6
95
47
65
41
53
61
58
42
82
35
77
66
70
83
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
13 0.28
14 0.28
15 0.28
2 -0.58
3 -0.58
4 -0.58
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
4 5 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000296DE00000003

> <PUBCHEM_MMFF94_ENERGY>
31.3638

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 14273463587443890834
12173636 292 18124323709277309787
12507557 5 18260543412350826264
12553582 1 17988362671727981380
12596602 18 17822836642722595504
13214271 11 18202286875010458947
13583140 156 18187348931637398646
14787075 74 18117282668984126002
1813 80 17703800253096285957
18785283 64 17833273403776119801
192875 21 15791737437639614847
20600515 1 17971784239461887907
21061003 4 18343022233178111123
21304303 282 17687719680628660528
21339142 36 18409726266324294739
21524375 3 16904684779674325929
2306618 200 17968377844748174929
23352939 185 17822872985928920357
23402539 116 18060128830575104646
23419403 2 18264194989034854741
23557571 272 18339097998442171990
23558518 356 17693935198543202177
23559900 14 17897990357929733498
3286 77 18265904738184492345
57100710 210 17749103422016448183

> <PUBCHEM_SHAPE_MULTIPOLES>
371.04
8.5
2.82
2.19
5.89
2.55
-2.1
-4.74
0.5
-1.81
1.51
-2.32
0.64
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.464

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$