12278
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.4481   -0.0841    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -0.2050   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.5064   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -1.0390    0.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1762    0.7882   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.3477    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    1.9011    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.2428   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    1.2501    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.3510   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.2605   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -1.1957    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.0974   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    0.6206    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -2.3508   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -3.1631    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -2.5938    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.8471    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.8229    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    2.0250   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    2.1351    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.8021    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    1.5580   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12278

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002FF600000021

>  <PUBCHEM_MMFF94_ENERGY>
18.1753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14815261521736001138
137420 1 11730929087084274170
18185500 45 18125993863076310371
21040471 1 18336551607058771016
23211744 25 18058149799654629473
23552449 1 17617939570503402968
24536 1 18127413577754456424
29004967 10 17758396279593090371
5084963 1 18130795563535776233

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.58
2.11
0.9
0.41
0.6
-0.12
-1.36
-0.16
-0.27
0.27
0.16
0.08
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.042

>  <PUBCHEM_SHAPE_VOLUME>
108.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
