41285
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.0675   -0.6353    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -2.6540   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.7396    0.6441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051    0.6521    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5841    1.3957   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.6313   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.4584    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    1.8548   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -1.4477    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    0.0585    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.7907   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.2366    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.4931    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    0.8904   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.4281   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.1267   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -0.4785   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    2.0446    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    1.9783   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    2.0096   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    2.7654    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    1.7160   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.1908    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.4454    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.0507   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.2827   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.7321   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
4
10
2
9
12
5
8
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000A1450000000B

>  <PUBCHEM_MMFF94_ENERGY>
16.7418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12469732417954681064
12897270 3 18408885126933517245
14128692 85 18128537067978937174
15775835 57 18201445808671093997
16945 1 18266460897362257677
17990270 104 18194117413284736675
18185500 45 17834114139144344339
21040471 1 18267022932788331944
23211744 25 18129659832406828984
23552423 10 18339079285496185277
241688 4 17472139471041699016
2748010 2 18264218074008946680
5084963 1 18272933825557707504
6333449 129 17906737256032334320

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.58
2.21
0.84
1.28
0.85
-0.03
-0.88
-0.58
-0.66
-0.15
0.12
0
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.347

>  <PUBCHEM_SHAPE_VOLUME>
130.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
