17586
 OpenBabel05082101303D

 21 20  0  0  1  0  0  0  0  0999 V2000
    0.5618    0.5903   -0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.6274    0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.8041    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    1.4250   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.5477   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.1430    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.1479   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    1.1294    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.3886    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.7580    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.0853   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    1.3896    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    2.4741   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.5732   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.1106   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.5845   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    0.3100    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -1.1943    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.7046    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -0.5992   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.8754   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17586

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
5
19
18
13
17
3
16
8
11
1
15
20
9
12
4
10
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000044B200000005

>  <PUBCHEM_MMFF94_ENERGY>
10.5131

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17847054489487345232
16714656 1 18408889507720979305
18185500 45 17837210741792724511
21040471 1 18193267499175442897
23552423 10 18261113014860338414
23552449 1 18413384358500253736
24536 1 17385443262680534176
29004967 10 17831014993975681907
5943 1 12936005354919456569

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.18
1.46
0.84
2.7
0.14
-0.03
0.1
0.46
-1.12
0.25
-0.11
0.1
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.239

>  <PUBCHEM_SHAPE_VOLUME>
92.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
