18827
 OpenBabel05082101303D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -2.4300    1.2469   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.7308    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -0.6564    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    1.3223    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.6070   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    0.5191    0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0816    0.3372   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -0.8730   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.0200    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.6455    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.4155    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.4603    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.9446    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    1.4883   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    2.3322    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -1.6159   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.3405   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    0.4668    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    1.3862   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.1304    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.2121   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -0.9450   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    1.3230   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.9714   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -2.0269    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  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  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18827

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 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>
0000498B00000050

>  <PUBCHEM_MMFF94_ENERGY>
16.6038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411983516425215138
12897270 3 18342747308063495540
12932741 1 17988352754183959608
14128692 85 18125454239322375892
15310529 11 17531250517404766433
161256 15 18053382390187772195
16714656 1 18339084791480793361
20201158 50 17846217709451326750
20653085 51 17604733108977853502
20711978 78 17200789175335594707
20711985 344 18263634207997602843
21040471 1 18265598906216202385
23211744 25 18041844050804756608
23235685 24 18271246010768757069
23552423 10 18262516030009155916
29004967 10 17132119052322065618
528716 315 18269854132406678996

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.62
1.68
1.01
1.55
0.32
-0.13
0.15
1.15
-1.09
-0.06
0.29
-0.09
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.546

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
