12227269
  -OEChem-04242422003D

 49 49  0     0  0  0  0  0  0999 V2000
   -0.8955    0.9390    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.7247    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.7992   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    1.9863   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.5334   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.6807   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.5474   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.3320    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    0.4040    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.6930    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.7429   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.4921    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -2.3421    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -3.6013   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -1.1565    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.8990   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.3411   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.5859   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    2.7843   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.7338    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    0.6967    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.5124   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.7602   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    2.7608   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.3399   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    0.5328   -3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7786   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    2.1177    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.8137    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.5801    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.1618    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    1.3247    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -0.1731    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -1.9355    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.7913   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -1.6343   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -2.7267   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -3.3542    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -3.4882   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.9284    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -4.4165   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.2976    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.7331   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    0.4551   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    3.0554   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.5532   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    3.6658   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.7036    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -0.1860    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12227269

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BA92C500000002

> <PUBCHEM_MMFF94_ENERGY>
114.8083

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18266159656898467640
11370993 70 18193814016726589813
11640471 11 18341896225654622761
128993 33 17903682606498082917
13009979 54 17825657022638074738
13132413 78 18048877390554310462
14713325 29 17254898324703624902
14817 1 11516872491202178553
15775835 57 18340770342906517801
15852999 172 18272366443071384220
16945 1 18266726042905100378
17492 54 15981970605776613801
17980427 23 16624866861570532522
18981168 100 18122662463156143355
20510252 161 17904769125939335762
20600515 1 17259369063030180903
21330990 113 17970618598576011286
23419403 2 15965871414798995370
23557571 272 17843135936945835126
238 59 18117578257423636325
2803657 2 16979564854620550369
35225 105 18128240376059736444
3797600 57 17845349125272217037
5845 1 12253038505894197215
6992083 37 18040426729014250924
81228 2 17762092068865583955

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
4.41
3.41
2.13
0.58
1.71
-0.47
-2.14
-0.22
-1.48
0.47
0.14
-0.71
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.444

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$