11527
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.8673   -1.3272    0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.0725   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    1.0680   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -0.2091   -0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4940   -0.0353    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -0.1444   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -0.1072    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.0883    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.4056   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    1.2353    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.9317   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.0427    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.9344   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.3836   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -1.0282    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.1036    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -1.0916   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    0.6517   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.8354    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.8919    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    1.0871    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    0.0119    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -0.6537    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.5670   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.4254   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -1.3080   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -2.1237   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 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
M  END
>  <PUBCHEM_COMPOUND_CID>
11527

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
95
65
108
74
32
109
39
103
93
113
25
81
92
46
51
70
96
53
20
107
17
112
4
28
105
87
5
64
15
44
101
84
106
23
102
12
99
9
6
114
82
10
19
83
94
52
29
49
111
98
34
110
62
24
90
3
89
76
21
67
100
42
37
55
8
45
104
13
97
31
27
63
54
91
35
47
69
66
7
78
58
22
26
79
40
48
72
14
86
56
85
33
2
50
16
30
43
18
88
77
68
36
75
11
61
41
60
73
59
80
38
71

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002D070000005F

>  <PUBCHEM_MMFF94_ENERGY>
8.226

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14405185070906557171
124424 183 15410895132644790841
12897270 3 8070034380187556385
12932764 1 17895181234020625252
14325111 11 16056874758135016892
14390081 3 7997700812899352038
15310529 11 16081358640165394362
17834069 15 17274548615736447481
18511873 20 17489872626439407185
190213 19 17603583019514584068
20201158 50 18130787841622648918
20651381 17 11527950049424742396
21293036 1 17313109657054193604
23235685 24 18410006632909415886
23552423 10 17897440820578337300
3248919 1 17988349477181882928
369184 2 15554440829584767981
57812782 119 13830132784366175586

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.98
1.04
0.94
1.11
0.06
0.03
-0.9
0.18
-0.05
-0.04
0.03
-0.03
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.432

>  <PUBCHEM_SHAPE_VOLUME>
117.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
