118148
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    1.2867    1.5983    0.9434 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    2.2715   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.2416    0.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5096   -1.1223    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.4856   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.3031   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    1.3949    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -0.5854    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.0648    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.9328    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.1130   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    0.2640    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.2831    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.2834    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -0.2022   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    1.4959   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    0.3455   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -2.3048   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -3.2451    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.2931   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.3617    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -1.9035    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -2.2502    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -2.6967   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.7297   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    0.1796   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.9183   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  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
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118148

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
123
99
116
48
122
90
92
22
34
59
79
8
98
119
121
91
100
30
20
2
80
41
124
11
78
69
117
114
96
103
73
97
56
104
7
110
29
85
16
5
42
57
101
27
87
109
13
105
102
28
81
12
25
74
44
39
115
37
108
62
26
35
54
38
89
19
77
17
63
113
68
95
51
70
107
55
14
88
1
45
118
66
111
23
18
53
106
112
31
24
36
82
65
83
93
125
21
60
64
72
49
32
46
58
86
15
94
75
4
71
43
40
67
52
33
76
120
6
84
50
61
10
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.37
10 0.14
11 0.14
2 -0.57
21 0.15
3 0.23
7 0.7
8 -0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
3 8 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001CD840000007B

>  <PUBCHEM_MMFF94_ENERGY>
35.2805

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337112357883370284
14128692 85 18265908951647883166
14251717 144 17620471750362722051
15757776 16 17986655176823432959
16945 1 18410856572593458288
17834072 14 18124002716485921794
20201158 50 18337941376692133875
20645476 183 17179442917297232182
20653085 51 16733267829048882365
20711985 344 17915197740125364589
21061003 4 18196101164152503673
22802520 49 18336815442789536781
23235687 12 17168413960850463951
23419403 2 16822697698199840616
23552423 10 18188215307754691690
2748010 2 17978789335252717320
66348 1 18341051912187951082

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
3.83
2.41
1.15
1.17
0.36
-0.31
1.58
-0.7
-0.54
0.28
-0.06
-0.15
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.551

>  <PUBCHEM_SHAPE_VOLUME>
144.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
