61295
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.1846    0.0804    1.3110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    0.9561   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    0.2095   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.9747    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.1741   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.0747   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -1.1212   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    0.7719   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    0.1287   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.9760    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    1.0976    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.1267    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.6215   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.8584   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -2.0406   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.1461    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.0543   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61295

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
13
11
3
19
33
2
17
31
36
16
32
25
38
18
15
14
35
26
30
8
22
4
37
29
23
5
6
24
27
28
10
12
9
21
7
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
4 0.23
6 0.65
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000EF6F0000000D

>  <PUBCHEM_MMFF94_ENERGY>
5.114

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18189336942779946111
14390081 3 10737294540673626102
18185500 45 18339923710194325602
20096714 4 15936406728020106521
20651381 6 18059300833568157374
21040471 1 16698389039361489529
23552423 10 18407758136031258195
24536 1 18337378401026768633
29004967 10 15482671281776079858

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.16
1.25
1.09
0.06
0.19
-0.11
1.23
0.36
-0.24
-0.08
0.14
-0.22
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
240.84

>  <PUBCHEM_SHAPE_VOLUME>
96.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
