94174
  -OEChem-04252406163D

 42 44  0     1  0  0  0  0  0999 V2000
    3.2967    0.9377   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.0109    0.4806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2435    0.7060    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    1.5173    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1866   -0.7345   -0.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3428   -0.4383   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2604    2.2192   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.2689   -0.4508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8942    0.8586    0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0214   -1.7408   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    2.1724   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.6928    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    0.6737   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -2.6123    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -2.8353    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.8416    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.4314    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.0605    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.4918   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.3645   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    3.2670   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    1.8266   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -2.7019   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -1.5951    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -2.2482   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    2.4441   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.9924    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.7215    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.2145    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    1.5587    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.7244   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    1.5155   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.2448   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -3.6754    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -2.3485    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -2.5140   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -3.9303    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -2.5309    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.0224    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    1.7540    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    0.7721    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    0.9500   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00016FDE00000001

> <PUBCHEM_MMFF94_ENERGY>
62.4558

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17546747296411495575
10967382 1 18410296869577290391
11067466 332 17973475159358854791
11578080 2 17125030367793650393
11680611 10 17899395752447689064
11680986 33 18412263938919082634
12423570 1 10721694588373663565
12491281 212 17060628797514813425
13027679 85 17043730119818544438
13132413 78 16320070676520493159
13140716 1 18267303316827687760
13172582 1 18408881866905789433
14817 1 8428388356584280370
15001771 113 17256817118006204693
15309172 13 18410017645332462265
15775835 57 18060140907643469377
15852999 172 18053347094172952793
15881359 60 18045749417169531229
16945 1 18410571790513203956
193761 8 18267028443078450358
20388701 513 17478028914923798440
20510252 161 17838334442829032760
20511035 2 18202003260908147054
20645477 70 18267583499462074589
21061003 4 17836374748226091131
22802520 49 18129682905498358710
2334 1 18122625217357826166
23388829 49 17981027631536392471
23419403 2 15513855390071683591
23559900 14 16393797741738443494
257057 1 17183607807303304631
2748010 2 18411423942084298310
353137 74 17253986966497041189
5084963 1 17986097522580543990
5255222 1 18412822469524794440
528886 8 18411142445616809880
589210 1 17762619894523743580
81228 2 17834671978055048106

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.91
3.1
1.11
1.13
1.76
0.2
-1.04
0.42
-0.5
-0.2
0.24
-0.28
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.861

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$