88710
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.7662    0.0621    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.0147   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.0015    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    0.0006    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.2304   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.2732   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    1.2079    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -1.2079    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.0016   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.2068    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.2091    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -0.0028   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    0.8697    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -0.8574    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    1.3239   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    2.1449   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.2060   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -2.1733   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.2988   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.3383   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    2.1553    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -2.1535    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.0633   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    2.1540   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -2.1570   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -0.8906   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    0.0111    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    0.8700   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88710

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 0.14
2 0.28
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 4 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00015A8600000003

>  <PUBCHEM_MMFF94_ENERGY>
32.4919

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16415478259447066155
12032990 46 18412829118556343779
12897270 3 18341058496583520068
12932764 1 16415471640849773953
14252887 29 15195572333154140310
14325111 11 18340487772591703929
14911166 2 18410563003621643453
14993402 34 17967813838317006653
15775835 57 17095243635375617182
16945 1 18409177596862812961
18186145 218 18040436581532058461
200 152 16988560186780276046
20201158 50 18202846556319850326
20279233 1 17917711322511638426
20645476 183 17894343397855616931
20645477 70 17489307430281647319
20653085 51 17313110777845563549
20711985 344 16412982278090083152
21028194 46 16660083308337830971
21119208 17 18113897156411851998
21293036 1 18408599275622333277
22485316 2 17131827664471093613
23402539 116 18338784672040404068
23552423 10 18336268946412864275
23559900 14 18341890810396928538
2748010 2 18050275175060410065
3248919 1 18412271635478845480
369184 2 15482674554599162211
5084963 1 18341052912904541209
57812782 119 18413106147714129068
8030462 33 17845951661954802096

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.89
1.37
0.97
0.88
0.02
-0.06
0.03
-1.31
0.01
-0.16
-0.41
0
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
490.145

>  <PUBCHEM_SHAPE_VOLUME>
142.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
