81263
  -OEChem-04252417173D

 31 30  0     1  0  0  0  0  0999 V2000
    2.9862   -2.4245   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.1394    0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4779    1.2308   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.4420    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.2996    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.9716   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.5858   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -1.1230   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -0.2092   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -1.6948    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.3815    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    1.5969    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    0.8817   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    2.2860   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    0.7921    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.6160    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -0.2613    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.8381    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    1.9189    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    1.6325   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    3.0249   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    1.6486   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.2433   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -1.2280   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.6803   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.9371    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -2.2044    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -2.1114   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -2.9300   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.4531    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -0.1927    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81263

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
113
44
66
46
64
110
108
56
58
33
69
55
79
112
115
25
78
75
28
81
94
63
27
18
12
5
17
99
105
116
47
36
57
62
7
86
53
77
37
103
8
82
22
98
39
40
107
19
29
111
51
49
87
9
65
50
23
96
85
59
52
104
4
54
89
26
83
48
73
106
41
67
68
60
11
95
45
88
114
38
80
74
32
101
100
90
91
14
93
97
13
16
20
31
70
71
24
21
61
76
34
118
92
102
72
3
43
35
30
84
42
117
2
10
109
15
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
29 0.4
30 0.15
31 0.15
7 0.14
8 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 2 3 5 hydrophobe
3 4 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00013D6F00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7636

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.607

> <PUBCHEM_SHAPE_FINGERPRINT>
12346645 6 18412261770187198244
12841375 25 18267587910224766862
12932764 1 17530673295517691393
13296908 3 18259982686858063889
14252887 29 18187933914577668577
14325111 11 18337952389320596673
14350558 41 18410577292313302836
17834074 16 18410014359740308179
18186145 218 17821725027170057497
20201158 50 18409446985817682266
20279233 1 18040988579387505065
20645477 70 18408594864606758319
20711985 365 18267867190178108273
20871998 22 18266735792960585504
23557571 272 17313374626086880277
3248919 1 18339910606565636081
58051976 378 18337105790841782980
581208 293 18339073890917067168
7364860 26 18412825811215319392
81539 233 18189333631824748380

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.2
2.08
0.77
4.61
0.93
0.01
1.12
0.23
-2.02
-0.16
-0.12
-0.03
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.768

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$