10899521
  -OEChem-06052402463D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.5157    0.4425   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.8121    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    0.7463    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.7418   -1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4847    0.0529    0.7887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697    0.9447   -0.2560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0461   -0.6251   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.4069    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    2.1223    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -0.0534    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -1.7102   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -2.3964    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.4364    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -0.1071   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.5709   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.2617    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    1.9863    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -0.8094   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -0.6418   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    2.6246    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    2.0410    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    2.8045    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.1344    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.4467   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -1.0740   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -2.7380   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -2.1832    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -2.3490    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -3.4207    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -1.1320   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.5291   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -0.1155    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10899521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
11 -0.29
12 0.14
13 0.66
14 0.06
2 -0.57
26 0.15
5 0.12
6 0.26
7 0.14
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00A6504100000001

> <PUBCHEM_MMFF94_ENERGY>
36.0383

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894347765562686444
10922049 32 18129943506707352004
11680611 10 16880477266062208482
12326174 3 18267582412086379127
12423570 1 11551715937709317406
12491281 212 18058730346083963000
13024252 1 12328119628423655880
13380536 243 17313393318074513974
14817 1 14451457901850459110
14993402 34 17530971284733300326
15219459 28 18267601245808466774
15775835 57 18408599288296303605
15852999 172 17313375726109846939
16945 1 18272078375588808708
20511035 2 18194969771283130596
20645477 70 18340195281841634943
21524375 3 18128808819150060088
23419403 2 17551846681291689150
2748010 2 18121514693270476754
353137 74 13038916529269985370
430814 3 17987497359849428748
5084963 1 18337663204518906676
528886 8 17131826573375424508
5337951 7 18412267267929823408
68250623 7 18057027224232075510
81228 2 17612025280140778362

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.1
1.97
1.44
3.61
0.8
-0.24
-1.4
0.18
-0.75
0.71
-0.16
0.35
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.551

> <PUBCHEM_SHAPE_VOLUME>
157.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$