9027
 OpenBabel05082101303D

 33 32  0  0  1  0  0  0  0  0999 V2000
    1.8674    1.4141    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.0585   -0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3882   -0.4742    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.3960   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.1253    0.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9539   -0.7134    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.7581   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.0955   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.5698   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.1100    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    0.2704    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.4872   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.5597    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.4174    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    0.4626   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.1485    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -0.7260    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -1.7578    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    1.7661    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    0.8600   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.9132   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.6660   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.6065   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.6380   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -2.2473    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.9738    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -0.6451    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.2003   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    0.9445    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    1.9835   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.0585    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    1.0400    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -0.6296   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9027

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
115
101
110
121
77
112
86
66
4
120
59
100
109
23
124
104
43
113
58
123
9
118
92
125
32
107
119
87
126
26
16
111
103
8
114
68
117
65
15
70
30
13
54
102
122
69
45
44
67
42
116
17
81
98
84
93
19
3
78
49
74
79
33
63
38
76
6
25
60
88
53
55
14
85
28
108
57
61
10
51
89
11
50
75
20
18
36
40
47
34
52
105
7
22
5
29
99
80
24
95
35
106
73
1
56
21
94
48
90
72
37
64
27
83
46
82
91
97
31
39
62
71
96
41
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
30 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
1 9 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000234300000065

>  <PUBCHEM_MMFF94_ENERGY>
20.0356

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.687

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16845572020067095584
11062470 55 16702299044506805635
12251169 10 18411416215390224641
124424 183 18343860013398125696
12932764 1 18335143119789127165
13922767 16 18201996633794701920
14123238 8 18131067134607961593
14325111 11 18409728503685796667
14344429 50 18410294713973258172
15775835 57 18334858320228362474
170605 34 12031782583025800090
17834076 25 16630525128658329184
18342897 14 18412261735858933032
190213 19 17385725790151053041
20201158 50 17703793608639408695
20279233 1 17418380198552938935
20339313 130 16877949321426414700
20645464 45 18131071541418597567
20645477 70 15410623518939567525
21119208 17 17894911810827596711
21293036 1 11887951055780139523
22485316 2 18409443687451513002
23402539 116 18130777941886490421
3248919 1 17274833470910286315
42 15 18113899338381890971

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.23
1.12
0.93
2.68
0.16
-0.33
-0.27
1.17
0.32
0.01
-0.55
-0.04
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.607

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
