6276
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.1753    0.2081    0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.9703   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.0965   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    0.3773    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -0.7723    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.6869    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.4267   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.7765    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.3968   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.8459   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -0.0135    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.1892    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5123   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.2967    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -0.3228   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.5986   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.9656    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.6139   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6276

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
13
17
9
11
18
7
14
15
3
10
16
8
6
5
4
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
000018840000000D

>  <PUBCHEM_MMFF94_ENERGY>
1.3037

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12967126082034130197
20096714 4 12319451056795262079
20651381 22 18129658728652688952
21040471 1 17685222672694748621
23552449 11 17895194479768474273
24536 1 18339379477887618021
29004967 10 17967818266449368209
5943 1 10902065330298261669

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.77
0.99
0.94
0.14
0.05
0.07
-0.68
-0.54
0.14
0.05
-0.13
0.05
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
201.256

>  <PUBCHEM_SHAPE_VOLUME>
79.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
