34134
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.0497   -1.2474    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    2.1170    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    2.0933   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    0.9007    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -1.4502    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.8579   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.2406    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -0.2953   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.2109   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.5245   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    3.0134    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.2028    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.9763   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    2.1726   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    1.0181   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -1.7008    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.3005    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    0.9504    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.3121    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.3612   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -2.1141   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -0.3984   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.0142   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.3392   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.8427   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.7543    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  3  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  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
34134

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
72
29
51
47
62
25
7
21
10
86
63
54
18
28
80
37
23
20
33
67
2
24
70
34
71
48
75
12
49
84
27
15
3
43
58
68
81
30
79
36
73
57
85
61
32
19
77
4
64
22
38
66
59
76
44
16
41
56
50
60
52
53
45
13
46
87
8
55
82
14
5
9
69
83
26
39
42
17
78
65
11
31
74
35
40

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.42
15 0.15
18 0.15
19 0.15
2 0.14
20 0.15
26 0.4
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000855600000048

>  <PUBCHEM_MMFF94_ENERGY>
8.748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18408891707050261572
15276787 5 15625954092252607202
161256 15 18339640148069360780
17990270 104 18265323091948404419
19766037 51 18188505656160462907
20201158 50 18116981394097352339
20645476 183 17539419730006580628
20645477 70 17977089477914221407
20711978 78 18125989692768723669
20711983 138 17487896692570446042
20711985 344 18191570978735722853
20871998 184 18129377107604892502
20871998 22 18411698819911757146
23530152 11 17039791136381033117
23552423 10 18260827115777403052
2748010 2 18339062852729966148
528716 315 18337400322967213094
66348 1 18195232335065396526

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.29
2.41
0.87
0.83
0.84
-0.01
-3.13
-0.18
-0.5
0.01
0.09
-0.15
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.474

>  <PUBCHEM_SHAPE_VOLUME>
125.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
