110542
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -1.5915    0.7562   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -1.5484   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.1083    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.0390    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    0.8967   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    1.2664    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -1.0438   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    0.6910   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.7796   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -0.4811   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.0068    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218   -0.3712    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -0.1554    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.4411   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.2864    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -0.5271    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.9507    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    0.6495    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    1.4325    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    1.4940   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382    1.1884    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    1.6863   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    1.9768    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -0.6342   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -1.2148   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -2.0166   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.1440   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.7206   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    1.7885   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.2950   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.0833    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -1.0241   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.5235    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.9969    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    0.1903   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -1.3671    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559    0.1352    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  3  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110542

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
11 0.2
13 -0.2
14 0.83
15 -0.1
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe
5 5 9 10 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001AFCE0000000F

>  <PUBCHEM_MMFF94_ENERGY>
12.3133

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16950563290334679216
12091667 2 18410576189076277121
12236239 1 18333733537160664420
12516196 113 9079114453839630110
12815109 37 10519987062897314608
13533116 47 11095896934533070428
14123238 8 18113898268855893353
1420 363 16877947130871793760
14251752 14 18059856130047839864
14251764 18 18334857230287695164
14251764 46 17988923371028420602
15778101 99 18272091553134444601
17834072 8 18411423904320655502
17834076 25 17632578249541227946
200 152 9295291629467314617
20281389 69 18334574651151422752
20621476 8 18261393304062163101
20645477 70 18059300864339868854
220451 1 15647052668201581160
22224240 67 10663814162459117204
23035841 295 18333732420379431787
23218964 4 18343303660920646384
23402539 116 18201998837329202597
23536379 177 18060139829996775834
347723 3 17132115732301887306
3545911 37 18187083953750982042
42788 4 18410856568303700664
4325135 7 18410571795361838799
54446538 1 18113900459759148204
57583515 80 17676205771345950793
59755656 215 18186523177220291794
59755656 520 17022901272184886330
8209 1 18410575084668373160

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
18.84
1.12
0.77
13.89
0.03
-0.01
-0.51
0.74
-0.8
0.1
-0.26
0
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.454

>  <PUBCHEM_SHAPE_VOLUME>
184.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
