12009861
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
    0.0509   -0.8055   -1.8046 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8861    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.5081    0.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2126   -1.1288    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -0.6072    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.0792    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    0.8865    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.5186    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    1.4010   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    1.4739   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.5758    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.9360    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -2.2204    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.8174   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -1.1532    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -2.1726    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.8542    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.4693   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    1.0746    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.9784    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.7387   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    0.8777    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    1.2609   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    2.4696    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    0.1302   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    2.5473    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.3281   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.0497    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12009861

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
10 0.28
2 -0.56
25 0.18
3 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00B7418500000008

>  <PUBCHEM_MMFF94_ENERGY>
13.469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18272092660560624305
10857977 72 15357697470185209199
12138202 97 17632858654834166863
12162725 195 18271805657960782801
12897270 3 15984812702122051091
14128692 85 9511464424413350226
14325111 11 18409449193388563987
14350558 41 8790884107573179176
14390081 3 18409449197709833611
15375462 189 12107802812311372584
15477762 27 10951756495785006442
15775835 57 18412545418106150201
177051 138 8646771096966699040
17834072 8 18201729427479882076
20231682 184 18272647905405747333
20281407 28 8214130863881174731
20388701 513 16371281117652269125
20711983 171 18413387648381548182
21061003 4 14273451504746033862
21293036 1 16056593278910883219
22485316 2 8358243840143851305
23380061 451 11819289835896263359
449060 23 11887948844114614187
449060 62 18342177730664533993
58734987 148 17632292432094411047

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
6.65
1.58
1.12
0.35
0.41
0.59
4.72
-0.26
-0.12
0.02
-0.04
-0.4
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.881

>  <PUBCHEM_SHAPE_VOLUME>
136.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
