165746
  -OEChem-04232421533D

 33 32  0     0  0  0  0  0  0999 V2000
    2.4901    0.3821    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -1.3350   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.8598   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.0396    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -0.1327   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.7362    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.2091    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    0.7970   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    0.6681    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.5508    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -0.1505   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.9618    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.7074    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.5283    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.5095   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.7240   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    0.6577    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993   -0.8908   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -1.3445   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.4256    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    0.8094    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    0.9265   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    0.2641   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.6637   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    1.1823   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    1.4936    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955    1.0970    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    0.0246    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.1286   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.2357    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    1.9801    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.5246    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -0.2996   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165746

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.28
11 0.71
12 -0.14
13 -0.3
2 -0.57
31 0.15
32 0.15
33 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
3 5 8 9 hydrophobe
5 3 4 5 6 7 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>
0002877200000001

> <PUBCHEM_MMFF94_ENERGY>
12.9252

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17748828523325121035
10912923 1 17989203733366248995
11287383 113 17385447651994737808
117890 112 18202004321712250200
12091667 2 17603302669956461499
13533116 47 17632297827148613694
13862211 1 8502376611409920896
14123238 8 17561363984752573837
1420 363 16226049989619562850
14251718 22 18341328976449409591
15048467 5 18343866623358322384
15242433 33 18272933838637976678
15242439 84 13254797945012836678
15501527 16 18334295366528346621
16079462 125 18261659446111466420
17834072 33 17917425462288786190
17834076 25 17989489631921579219
20281389 69 18259981586977482789
20621476 66 17774452586002610617
20621476 8 18200881681875456708
20645477 56 18113613508208089439
20645477 70 18270964544909924230
20767249 13 8430598306299728371
21150785 3 17632005446827484405
22485316 2 18410853274032382958
23402539 116 18041272244634097615
23402655 69 18202844361586358886
2916195 48 17822288019714643997
29717793 49 17203619172927783180
300161 21 18341043090652081694
42788 4 18410292523154626882
49783359 22 11891333162390541721
542803 24 17917712400516573355
59345606 91 18343864428788068688
7062679 6 17774735173138467529

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
15.85
1.05
0.85
4.32
0.08
0
-4
-0.09
0.3
0.04
-1.29
-0.19
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.923

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$