142558
  -OEChem-05072417093D

 42 41  0     0  0  0  0  0  0999 V2000
    0.0457    0.0384   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.0072   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.9825    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -1.5991    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    0.6323    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.2457    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    2.1398   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.6387    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -1.8547    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -2.2307   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -2.4984   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    2.1743    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    0.1126   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    0.2114    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.1898   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    0.9736    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.4597    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.7688   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    2.7617   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.8214   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    1.0564    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.6432    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    1.7132    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -2.8787    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -1.7620    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -1.1799    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -1.8484   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -3.3122   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -2.1807    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -2.3754    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -2.3397   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -3.5615   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    2.5414   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    2.5181    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    2.7206    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.9427   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.3048   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    0.6457   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.8265    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.3556    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    0.8049    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8975   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
142558

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
4 3 6 7 8 hydrophobe
4 4 9 10 11 hydrophobe
4 5 12 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00022CDE00000001

> <PUBCHEM_MMFF94_ENERGY>
114.2404

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18336815493880653974
11129358 1 8826074501000373579
12423570 1 14089431320245881157
12524768 44 16536228047938307659
144361 1 18188196727647060883
14614273 12 17396129609369887876
14817 1 9779149815819720867
15557651 10 17985859083281939753
15775835 57 18131070424368690369
15881359 60 17898566742260820443
16945 1 18411428305870869100
22802520 49 17839769267107401468
2334 1 17906732857779705134
23419403 2 16535190903836657170
23526114 1 18194961838030116116
23559900 14 18129677400036594228
241688 4 17905048058126387928
2748010 2 18121501254370451292
5084963 1 18273212031911565373
528862 383 18263916657478098731
54338 74 17474668832995594691
63268167 104 18200590276754944664
81228 2 17546165663118169906

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
2.91
2.85
1.43
0.42
0.83
0.27
-0.81
-0.14
-0.48
-0.02
0.08
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.011

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$