169818
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -3.8800   -1.0835   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.5505    0.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8069    0.7724    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.2101    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    0.4581    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -0.9371    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    1.2204   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.1516   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.6483   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    0.6089   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.0441    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.3116    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    1.8478    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.6581   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.8673   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0518    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5410    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -1.4143    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863   -1.4695   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.2479   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    1.2697   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.6702   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -2.0058   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -2.0063   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -2.1086    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -2.0372   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    1.6897   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.1685   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169818

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.3
26 0.4
27 0.15
28 0.15
5 0.14
6 0.28
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0002975A00000013

>  <PUBCHEM_MMFF94_ENERGY>
10.1615

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17822575997371976880
14325111 11 18410294683707793184
14390081 3 16443349749761707616
177051 138 18131352990361883790
18342897 69 17846778507462628235
20201158 50 18412829109301874930
20281407 28 18272087236132824547
20645464 45 10159704607456427489
20645477 56 18187642453739048341
20645477 70 18341892926988052694
20653085 51 17749956527106873985
20871999 31 18261386759112291837
21293036 1 18040154045471650296
22169311 14 11024108746070029132
22485316 2 18131066056539593227
23402539 116 17749381551846053452
23500284 214 8430327869747879143
3248919 1 18200308810658273560
58051976 378 18335703892352482558
93112 12 18189053105724300812

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7.02
1.37
0.93
1.07
0.39
0.02
1.46
1.52
-0.13
0.18
-0.18
-0.24
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.772

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
