6259976
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0068   -2.0546    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -2.2913   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.2724    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9307    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.1451   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -1.0279    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.1500    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    1.6206    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.6022   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    0.7381   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.5394    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    2.1006   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    0.6307   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -2.0143    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.2127    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    0.9419    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    2.0326    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.3946   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.6049    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.8297   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.4429   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.1755   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.0046   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6259976

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.15
12 -0.15
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.03
4 0.05
5 0.09
6 -0.29
7 0.14
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 1 3 4 5 9 rings
6 3 5 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005F850800000003

>  <PUBCHEM_MMFF94_ENERGY>
35.8096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267586986273976757
10967382 1 18410858767253005784
11206711 2 17976550411566486311
11471102 20 18410009897670123357
12138202 78 18410572842806298948
12423570 1 10645918703724427074
12654215 9 18335695027250054109
13380535 76 18264764548610414355
13897977 150 18409728508365976709
14617773 55 17845383141355250673
15490181 7 17979637067249833146
16945 1 18411987982885267392
193761 8 18122911928042491648
20645476 183 17536045694352306668
21040471 1 17691129652975686296
21130352 189 18337951173623247339
21524375 3 18049158066355679202
21639500 275 18340190986483916101
2334 1 17834961149702888712
23402655 69 18341321254762928045
23559900 14 16038304724572645134
241688 4 17978515234771829328
25 1 18409167752972077661
2748010 2 18050859015355165140
3071541 12 18411989069654573880
3071541 158 18261115132052375380
528886 8 18267865162742320840
53812653 166 18341051937957729024
63268167 104 18412267237717268537
7364860 26 18413672413239890986
81228 2 17691414005364168730

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.2
2.66
0.7
3.38
0.17
-0.04
-0.81
-0.55
-1.72
-0.04
0.29
-0.08
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
555.205

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
