21003
 OpenBabel05082101303D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.5742    1.9609    0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    0.2459    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.2431    0.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8980   -0.7832    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.5091   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.4445   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.3017    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.5400   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.7632    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.3645   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    0.1179   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.1682    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -0.4765    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -1.7861    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.8469    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.4554   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.2650   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -2.3866    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.4496   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -1.1439   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.3146    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    1.5687   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    0.1556   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.7129    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -1.9761   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.4031   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    0.3993   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
21003

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
3 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000520B00000002

>  <PUBCHEM_MMFF94_ENERGY>
18.8473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14034675014370560243
12716758 59 18059300837894311682
12897270 3 18341051912240438766
12932764 1 18343027691944322792
13024252 1 15285359526768214409
15775835 57 17967535661801501901
16945 1 18342457040835042675
19837323 101 18058178236796834617
20201158 50 17060339625735240334
20653085 51 17022894632249309661
21040471 1 18126849300439791505
21061003 4 16056605386539780858
228727 97 18190193453653239708
23402539 116 18201706332850069661
23552423 10 18188768482336127947
23559900 14 18202274780947049314
2748010 2 17982717860455639771
29004967 10 15554450712294090058
3248919 1 17894632565134156722
369184 2 13542468661161376459
5084963 1 17967524666716690379
528886 8 17313380149651770410
63268167 104 17675922097145628580
77492 1 18186517696197930730
8030462 33 18333454257038732050

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.54
1.41
1
1.28
0.13
-0.06
-0.24
-0.7
-0.78
0.09
0.29
0.06
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.038

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
