114454
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.5106   -0.5584   -1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.5915   -0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0799    0.1456    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    1.9096   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -1.3697    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.7789    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.5775   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.8871    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.8118   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.8170    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.2258    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.6524    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.6312   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.3634    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    0.5976    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.1381   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    2.7191    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -1.8599    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.6398    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.9492    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -2.6717   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    1.8076    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.8645    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.1714    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.9346   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.8082    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.6465    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -0.1519    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    0.0029   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -2.3566   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.8825    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -1.8308   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  6  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  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
114454

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
109
42
104
110
78
11
44
50
68
5
108
6
90
100
7
91
16
103
22
59
99
36
107
29
31
25
95
9
70
2
64
13
27
96
54
106
79
35
3
98
48
32
94
4
85
47
105
49
8
75
39
28
53
58
12
101
84
88
38
20
34
61
19
37
69
14
76
60
10
17
62
45
63
67
15
18
23
71
46
65
97
24
56
43
89
77
26
83
33
55
21
72
52
87
51
82
40
73
30
92
41
80
57
74
93
66
86
81

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
5 2 3 5 6 7 rings
5 4 8 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001BF160000006D

>  <PUBCHEM_MMFF94_ENERGY>
22.4243

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18264209282585587811
12382932 28 18202002097240983409
12423570 1 9433845586841389588
13764800 53 11599136869335581949
14251711 518 18054787557680175271
15757776 16 18337390568811582061
15775835 57 18187090580700935899
16945 1 18125149447079101936
17834072 14 18192124080566335861
17990270 104 18271537445885286629
20201158 50 18408602574146810171
20645477 70 18339644563875931519
20653085 51 11886514067413721674
20653091 64 18408609157967853424
232386 152 18334299716892731343
23552423 10 18263091057943714309
528862 383 18262510532562163616

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.4
2.08
1.18
4.18
0.1
0.27
-1.38
-0.97
-0.22
-0.15
-0.56
-0.19
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.771

>  <PUBCHEM_SHAPE_VOLUME>
146.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
